diff --git "a/benchmarks/open_generation/MolEdit/AddComponent/test_raw.csv" "b/benchmarks/open_generation/MolEdit/AddComponent/test_raw.csv" new file mode 100644--- /dev/null +++ "b/benchmarks/open_generation/MolEdit/AddComponent/test_raw.csv" @@ -0,0 +1,10001 @@ +index,smiles,selfies,logP,qed,SAS +101639,"CC(C)(CNC(=O)N[C@H]1CCN(CC(F)(F)F)C1)NS(C)(=O)=O +",[C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O],0.25,0.648661840917,3.12989438235473 +224282,"O=C(COc1cccc(I)c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.8903,0.624735760907,2.7916446646258 +222794,"Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccncc4)[C@H]3c3ccccc3)sc2c1 +",[C][C][=C][C][=C][N][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],3.58492,0.454189073591,3.12674160598243 +45537,"Cc1cnc(S(=O)(=O)Cc2noc3c2CCCC3)nc1 +",[C][C][=C][N][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1],1.62572,0.806232501191,2.96844130146431 +6906,"CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][S],0.9368,0.814890704188,3.03768111325565 +132678,"O=C(c1cccc(O)c1)N1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][NH1+1][Branch1][S][C@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring1][#C],1.7017,0.893580447378,4.14916658142795 +35178,"Cc1nnc2n1CCC[C@H]2NC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1 +",[C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=N],0.50842,0.72603140749,4.22616515739224 +102437,"Cc1coc(-c2cccc(NC(=O)C(=O)N[C@H]3CC[C@H]([NH+](C)C)C3)c2)n1 +",[C][C][=C][O][C][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2],0.77032,0.717198959842,3.96194890853809 +180042,"C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 +",[C][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.3719,0.511150892588,2.80236649083613 +144193,"CSCC[C@H]1[NH+]=C(c2ccccc2)N(C2CC2)C1=[NH2+] +",[C][S][C][C][C@H1][NH1+1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C][=NH2+1],-0.7289,0.777298995691,4.2622930400849 +56939,"CC[NH2+][C@H](CC)c1ccccc1OCc1ccncc1 +",[C][C][NH2+1][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.695,0.83695853811,3.33920639946729 +105820,"CCCCCC(=O)N1CCO[C@H](C(N)=S)C1 +",[C][C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][N][=S][C][Ring1][=Branch2],1.0802,0.588368579287,2.93317392389007 +222213,"CCCN/C([O-])=C(\C#N)C(=O)Cn1c(=O)n(CC)c2ccccc21 +",[C][C][C][N][/C][Branch1][C][O-1][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],0.48708,0.461909705218,3.00136497182219 +227562,"C[C@H](NCCc1nc2c(F)cccc2n1C)c1ccc(F)cn1 +",[C][C@H1][Branch2][Ring1][Branch1][N][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],3.1398,0.775574891667,2.91543219300562 +79183,"CN(C)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],4.0829,0.585324403165,2.2171332975896 +33778,"Cc1n[nH]c(COc2ccccc2)c1CO +",[C][C][=N][NH1][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][O],1.78942,0.827996723053,2.24090733822459 +141553,"CCC[NH2+][C@@H]1c2cc(OC)ccc2CC[C@H]1S[C@@H](C)CC +",[C][C][C][NH2+1][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][S][C@@H1][Branch1][C][C][C][C],3.5562,0.813305427675,4.41186253932434 +211941,"Cc1ccc(CCN(Cc2cncs2)CC(F)(F)F)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2],4.05852,0.769926124459,2.46772549787676 +135463,"CC(=O)Nc1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring1],3.7499,0.547309277083,2.18033712874306 +83309,"CCC[NH+](CCC)CC(=O)Nc1ccc(C)c(C)c1 +",[C][C][C][NH1+1][Branch1][Ring2][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],1.94684,0.778732092409,3.32358119204523 +79088,"NC(=O)COc1ccc(CN2CCO[C@H](C(F)(F)F)C2)cc1Cl +",[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring1][P][Cl],1.9672,0.884421591714,2.87000548125583 +228434,"Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)CC2CCCC2)CC1 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C],3.71804,0.80471166398,2.26011767781435 +206143,"CCn1nc(C(C)C)cc1C(=O)N1CSC[C@H]1C(=O)[O-] +",[C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1],0.2914,0.816540119339,3.64960604579798 +145187,"CCOC(=O)C(=O)NC[C@@H]1CCCO1 +",[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1],-0.1553,0.525201677446,2.56475407081268 +66687,"Cc1ccc(C)c(CS(=O)(=O)Cc2cc(=O)n3cccc(C)c3n2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][=C][Ring2][Ring1][Branch2],2.73476,0.717077125031,2.45861712246427 +41737,"O=C(c1ccnc(OC2CCC2)c1)N1CCOc2cc(F)ccc21 +",[O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][N][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O],3.1912,0.855391369665,2.41898999462547 +74084,"COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(Cl)ccc1OC(F)F +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C@@H1][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F],3.8641,0.554554880881,3.2162571210076 +25315,"Cc1cc2ncn(C(=O)[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)c2cc1C +",[C][C][=C][C][N][=C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],4.30826,0.636807385159,2.94461549429584 +242609,"CCS(=O)(=O)N1CCC(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)CC1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][Ring2],2.70264,0.776852828648,2.58932116624657 +241907,"Cc1c(C)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2oc1=O +",[C][C][=C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1][O][C][Ring2][Ring1][Branch2][=O],3.70554,0.701231037108,2.10791218177135 +152956,"Brc1cc(-c2ccccc2)c(C2CC2)s1 +",[Br][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][=C],5.055,0.691440532851,2.31585834241751 +123020,"Cc1nc2sccc2c(=O)n1NC(=O)c1cccc2ncccc12 +",[C][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.69852,0.607756463106,2.40344417522748 +202776,"CN(C)C(=O)CN(C)C(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],1.9017,0.802321455091,3.21834078713346 +106040,"O=C(Nc1cccc(OC(F)F)c1)N[C@@H]1CC[NH+](Cc2ccccc2)C[C@H]1CO +",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][N][C@@H1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][O],1.8754,0.570913066046,4.08593074825336 +147646,"COc1ccc(N(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](C)C2CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch2],4.4404,0.586640748362,2.64968640653686 +199779,"C[NH+](C)CCNc1cc(-c2ccc3ncnc(N)c3c2)c2cc[nH]c2n1 +",[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][N][=C][N][=C][Branch1][C][N][C][Ring1][#Branch1][=C][Ring1][O][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2],1.3117,0.44093787452,3.37306210484828 +78569,"Cc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],4.13502,0.799336254003,1.57261561019118 +79988,"COc1ccc(NC(C)=O)cc1NC(=O)CCC1CCCCC1 +",[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1],3.9526,0.805681144095,1.85059160729336 +104536,"CO[C@@H](CNC(=O)C[C@@H](O)c1ccc(Cl)cc1)C(C)(C)C +",[C][O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C],2.9408,0.840934313573,3.13767250059346 +177480,"COc1ccc(CC(=O)NCC#CCOc2cccc3ccccc23)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],3.5895,0.667426378248,2.13105332308437 +91943,"Cc1ncsc1CCS(=O)(=O)c1nccn1-c1cccc(F)c1 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.79272,0.70458296617,2.75738474338803 +85559,"CCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],3.50294,0.898735194261,1.70956934987514 +223596,"Cn1ncc(Cl)c1C(=O)N1CCCCC[C@H]1c1cc(-c2cccs2)on1 +",[C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2],4.5475,0.628850403724,3.17301748345994 +94153,"CN(c1nc(Cl)ncc1F)C1CCOCC1 +",[C][N][Branch1][=N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F][C][C][C][O][C][C][Ring1][=Branch1],1.8843,0.750811604003,2.74414847534833 +176341,"COCc1nn2c(ncc3c(=O)n(Cc4ccccc4)ccc32)c1-c1ccc(F)cc1 +",[C][O][C][C][=N][N][C][Branch2][Ring1][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Ring1][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.045,0.419635783127,2.44340985744855 +137172,"O=C(COc1ccc2cc(-c3cc(F)cc(F)c3)c(=O)oc2c1)Nc1cccnc1 +",[O][=C][Branch2][Ring2][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],4.1507,0.482592530349,2.30623575009061 +35201,"O=C(N[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1)C1CCCC1 +",[O][=C][Branch2][Ring2][Ring2][N][C@H1][Branch2][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],3.4221,0.663383530669,2.89294355805144 +31986,"[NH3+][C@H]1CCC[C@@H]1CNC(=O)CC12CC3CC(CC(C3)C1)C2 +",[NH3+1][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.1197,0.821926316683,4.97617199677913 +45656,"CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC[NH+]1CCCCC1 +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],-0.6244,0.680049925996,4.0988830037885 +171261,"CC[NH+]1CCN(CCNC(=O)c2sc(-n3cccc3)nc2C(C)C)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch2],1.0074,0.768951699412,3.67964840838258 +76256,"O=C(Nc1cccc(Cl)c1Cl)C(=O)N[C@@H](c1ccccc1)C1CC1 +",[O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],4.1994,0.768669553727,2.52201762002993 +209948,"CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)c1cccc(F)c1 +",[C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.98652,0.702569696755,2.11360271349228 +135184,"Cc1cc(O[C@H](C)C(=O)Nc2cnn(C)c2)ccc1C(C)C +",[C][C][=C][C][Branch2][Ring1][Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][C][C],3.25792,0.906879889721,2.59362719733688 +171049,"COC(=O)c1cc(O)n(-c2cc(Cl)cc(Cl)c2)n1 +",[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=C],2.6713,0.858965527045,2.45057900526978 +145151,"O=C(c1ccc2[nH]cnc2c1)N1CCn2c1nc1ccccc12 +",[O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.573,0.586129039223,2.49532122093763 +169661,"Cc1ccc(/C=C/C(=O)NC[C@H](C2CC2)[NH+](C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],1.04752,0.756572275138,3.56341942575135 +146572,"O=C(NCCc1ccccn1)Nc1nccs1 +",[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1],1.9023,0.873354185839,2.07043673568671 +239467,"CCCn1c(=O)n(CC(=O)Nc2ncc(C)s2)c2ccccc21 +",[C][C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],2.61662,0.779320160901,2.23148651853596 +16973,"Cc1n[nH]c(C(=O)N(C)CC(=O)[O-])n1 +",[C][C][=N][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1][=N][Ring1][=N],-2.06498,0.636704986013,3.63341779982935 +21642,"C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1 +",[C][C@H1][Branch2][Ring1][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=NH1+1][Ring1][=Branch2][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],1.6678,0.819240017542,3.61332421659826 +115574,"CSC[C@H](C)N(C)C(=O)Nc1ccccc1C(=O)N1CCC(C)CC1 +",[C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],3.7739,0.840476360516,2.8092653438853 +173196,"CCOC(=O)c1cccc(-n2nnc3c(sc4nc(C)cc(COC)c43)c2=O)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][N][=N][C][=C][Branch2][Ring1][Ring2][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][#Branch2][Ring1][=N][C][Ring1][P][=O][=C][Ring2][Ring1][Branch2],3.02192,0.461607670716,2.65090582208408 +59020,"CCCC(=O)/N=c1\sc2cc(OC)ccc2n1CCSC +",[C][C][C][C][=Branch1][C][=O][/N][=C][\S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][S][C],3.3018,0.804413367196,2.47986317714664 +192067,"Cc1cc(N(C)C(=O)c2ccc(F)cc2O)ccc1Br +",[C][C][=C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][=C][C][=C][Ring2][Ring1][C][Br],3.87882,0.873614509779,2.14959271846836 +24258,"CC[C@@](C)(NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)[O-] +",[C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1],0.1617,0.858906646007,3.1340458919949 +191561,"COc1cccc(C(=O)Nc2ccc3c(c2)C(=[N+]2CCOCC2)Nc2cc(Cl)ccc2O3)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=N+1][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#C],4.608,0.529339706083,2.81218575693658 +142648,"N#Cc1ccc(OCCNC(=O)NCCc2cccc(O)c2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],2.18458,0.682233527355,2.00934250298667 +49104,"CC1=C(C(=O)OC(C)C)[C@@H](C)N=C1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 +",[C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2],2.4557,0.774253971435,3.6820922374324 +237523,"O=C(CSC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)Nc1nnc(C2CC2)s1 +",[O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=Branch1][C][=O][C][=C][C][C][C][C][C@H1][Ring1][=Branch1][S][C][Ring1][=Branch2][=N][Ring1][=C][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2],3.3679,0.788345552103,3.88158287891123 +15671,"CCN(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)cc(C)c2[nH]c1=O +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][=C][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][NH1][C][Ring1][N][=O],4.57144,0.574952385189,3.16778727299868 +187296,"Cc1cccc(OC[C@@H](O)CN2CCN(Cc3[nH+]ccn3C)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2],0.70512,0.816829862716,3.521479307096 +186833,"Cc1cc(C(=O)NC2CC[NH+](Cc3cnc4cnccn34)CC2)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#C][C][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][=Branch2],0.91644,0.741308891004,3.74661472023289 +229818,"CCOC(=O)N/N=C(\C)c1cccc(NC(=O)C2CCCCC2)c1 +",[C][C][O][C][=Branch1][C][=O][N][/N][=C][Branch1][C][\C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C],3.6755,0.62058599201,2.07641764561898 +3225,"CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc21 +",[C][C][Branch1][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][S],2.9786,0.714311683419,2.61054841037357 +193803,"CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring1],3.2722,0.868711725185,2.86864025269071 +236109,"Cc1n[nH]c(C)c1C[C@H](C)C(=O)N[C@@H](C)c1ccc(-c2cccnc2)cc1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],4.14454,0.665458154001,3.09411510804905 +81826,"CN(C[C@H](O)C1CC1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 +",[C][N][Branch1][O][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N],2.012,0.594830049882,2.88868626821081 +11924,"CCCc1nc(CO/N=C(/N)c2cccs2)no1 +",[C][C][C][C][=N][C][Branch1][#C][C][O][/N][=C][Branch1][C][/N][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#C],1.9207,0.493014310667,2.68720743782623 +143232,"CC(C)[NH+]1CCCC[C@H]1CCn1cnc2ccccc2c1=O +",[C][C][Branch1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],1.6324,0.940015436651,4.03696377580959 +191277,"O=C1OCC[C@H]1N1CCC(C(=O)N2CCCCC2)CC1 +",[O][=C][O][C][C][C@H1][Ring1][Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],1.0264,0.718702348104,2.70429817665562 +111356,"O=C(CCc1nc(-c2ccncc2)no1)N[C@@H]1CCS(=O)(=O)C1 +",[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.3675,0.856862257875,2.83935613060648 +173100,"COc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=N],3.5426,0.555886299668,2.16035070275709 +233647,"C[C@H](c1ccc(F)cc1)N(C)C(=O)Cc1csc(-c2ccccn2)n1 +",[C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O],4.1063,0.66589176979,2.66983946419242 +23416,"Cc1cc2c(c(=O)n1CC[NH+](C)C)[C@@]1(C(=O)N(CC(C)C)c3ccccc31)C(C#N)=C(N)O2 +",[C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][NH1+1][Branch1][C][C][C][C@@][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring2][Ring1][=C],0.6762,0.712182867644,4.45526872569838 +160633,"C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(C)(=O)=O)CC1 +",[C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2],0.46248,0.880009144007,2.49586482191517 +169706,"COc1ccc(C)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(C)cc1)CCC2 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][/C][=Branch2][Ring1][C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1],4.93616,0.521211633655,2.4447229312542 +65337,"O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCO[C@@H](c2cccc(F)c2)C1 +",[O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N],2.2725,0.506201227037,2.76138044976143 +29726,"CC(C)NC(=O)N1CCC[NH+](Cc2ccccn2)CC1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C],0.2902,0.853778858506,3.93065449384116 +86202,"CC(=O)Nc1cccc(C(=O)N(C)[C@@H](C)c2ccc(F)cc2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],3.6173,0.912864217669,2.26898130543165 +58015,"CCOC(=O)c1sc(NC(=O)c2cc3ccc(OC)cc3[nH]2)nc1C +",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][Ring1][O][=N][C][=Ring2][Ring1][Ring1][C],3.37042,0.668343839909,2.23229563178104 +24185,"O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2cccc2)CC1 +",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Ring1][O],2.7635,0.937690823775,2.37324537170399 +128137,"Cc1c(C(=O)N2CCC[C@]3(CC=CCC3)C2)cnn1-c1ccccn1 +",[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][Branch2][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][O][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=N][Ring1][=Branch1],3.53822,0.769811544934,3.66784051816288 +23148,"O=C(Nc1ccccc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)s1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][S][Ring2][Ring1][Branch1],4.341,0.623716253301,2.63906357580609 +97646,"CC(C)Nc1cc(-n2ccnc2)ncn1 +",[C][C][Branch1][C][C][N][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O],1.4826,0.828605129059,2.5559538701456 +191090,"CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 +",[C][C][O][C][=Branch1][C][=O][C@H1][NH1+1][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C],-0.86536,0.58343541728,3.63700019572195 +13006,"Cc1ccc(N2CC[C@H](NC(=O)N3CCC([C@H](C)O)CC3)C2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][C][Ring1][=Branch2][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2],1.90272,0.884125244433,3.06907583062365 +155850,"CCN(CC(C)(C)O)C(=O)Nc1cccc([C@H](C)[NH3+])c1 +",[C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C@H1][Branch1][C][C][NH3+1][=C][Ring1][=Branch2],1.6142,0.772455252173,3.37012859054882 +17685,"COCC[NH+]1CCCN(C(=O)c2ccccc2)CC1 +",[C][O][C][C][NH1+1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C],0.0638,0.85653952468,3.6651875389194 +194509,"CC[C@@H]1CCC[C@@](Cc2ccccn2)(C(=O)[O-])C1 +",[C][C][C@@H1][C][C][C][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][S],1.9606,0.820209106306,3.56909824926891 +223807,"COc1ccc2nc(Cl)c([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch1][C][Cl][C][Branch2][Ring1][S][C@@H1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C],5.0298,0.368321120125,3.02586865946914 +89147,"Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)c(Cl)c1)N(CC[NH+](C)C)C3=O +",[C][C][=C][C][=C][O][C][=C][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][=Branch1][=O],3.09792,0.681067898082,3.51588395397905 +71231,"Cc1noc(-c2ccnc(N[C@H](C)Cc3c(C)noc3C)c2)n1 +",[C][C][=N][O][C][Branch2][Ring1][=N][C][=C][C][=N][C][Branch2][Ring1][C][N][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1],3.08796,0.764130860594,3.09429467821272 +166765,"CCCOc1ccc([C@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC +",[C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring1][S][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][#Branch2][O][C][C],4.00784,0.64935227104,3.79506709377581 +142243,"O=C(NCc1ccc(F)cc1)Nc1ccc(Br)cc1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.9099,0.854090775892,1.53321048198606 +54852,"C[NH+](C1CCCC1)[C@H]1CCCC(C)(C)[C@H]1O +",[C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][O],1.3833,0.738235411807,4.92500042138285 +78235,"Cc1ccccc1C[C@@H](C)NC(=O)CN(C)CC#N +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][#N],1.4976,0.795241696902,2.68611651148529 +23312,"CC(C)[C@H](N[C@H](C)C(=O)NC(N)=O)c1ccccc1 +",[C][C][Branch1][C][C][C@H1][Branch1][S][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5567,0.760264749425,2.75359511521781 +221252,"Cc1ccc(NC(=O)CN(C)C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],4.14622,0.435673865931,2.32373733508719 +83808,"Cc1ccc(NC(=O)C(C)(C)c2cccc(Cl)c2)cc1C(=O)N(C)C +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C],4.26652,0.850860233157,2.14680829702624 +140638,"O=S(=O)(c1c[nH]c2ncccc12)N1CCN([C@@H]2CCCC[C@H]2O)CC1 +",[O][=S][=Branch1][C][=O][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][Ring1][=N],1.1727,0.864073806647,3.19530374271156 +58880,"CO[C@@H](C)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(C)o2)c1 +",[C][O][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][O][Ring1][N][=C][Ring2][Ring1][Branch1],2.79802,0.843783108764,2.82664638516718 +151721,"COc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=N][O][C][O][Ring1][#Branch1],2.64208,0.911267955804,2.87265360066189 +223249,"O=c1cc(CSCc2coc(-c3ccc(F)cc3)n2)nc2sccn12 +",[O][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][N][=C][S][C][=C][N][Ring2][Ring1][Branch2][Ring1][Branch1],3.9835,0.510973582416,2.62111151014924 +85182,"CN(CCc1ccccn1)c1ncc(-c2ccncc2)c(-c2cccs2)n1 +",[C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P],4.341,0.482069638186,2.54437442337648 +237439,"COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(Br)c1OC(C)=O +",[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C][Ring1][O][=O][=C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring2][O][C][Branch1][C][C][=O],3.1367,0.314016331047,3.19257486807533 +208543,"CCC[NH+](C)C[C@H]1CCN(C(=O)Cc2ccc(F)cc2)C1 +",[C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C],1.1414,0.846446317695,3.76758491445079 +133028,"CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1 +",[C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1],5.1547,0.32982896703,2.1463377890588 +196390,"CC(C)CO[C@@H](C)c1noc(C[NH+](C)[C@@H]2CCS(=O)(=O)C2)n1 +",[C][C][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][NH1+1][Branch1][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring1][#C],0.005,0.778220908601,4.84911026825624 +64473,"C[NH2+][C@@H](C)c1ccccc1O[C@H](C)C(=O)N(C)C +",[C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],0.7963,0.854732660576,3.67904197098837 +153410,"O=C(C[C@@H]1OCCc2ccsc21)N1CCN(CCO)CC1 +",[O][=C][Branch1][#C][C][C@@H1][O][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][=Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],0.8885,0.910938922202,3.08529952867814 +75603,"C[C@@H](Nc1ncccc1[N+](=O)[O-])C(=O)NC1CCCC1 +",[C][C@@H1][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],1.849,0.636643373196,2.64571172345365 +90556,"O=C([O-])COc1ccc(-c2cc3cc(Br)ccc3oc2=O)cc1 +",[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],2.3512,0.656035481641,2.45752178480815 +45610,"Cc1n[nH]c2ncc(NC(=O)NCc3ccnc(OCC4CC4)c3)cc12 +",[C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],2.77182,0.628937171433,2.63706518177135 +46850,"O=C(Nc1cccc([N+](=O)[O-])c1)N1CCC[C@H]1c1cccnc1 +",[O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],3.3588,0.681850228952,2.5208400466904 +189993,"CCOc1ccc([C@@H]([NH3+])c2cc(F)cc(F)c2)c(Br)c1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][NH3+1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][Br][=C][Ring1][P],3.4573,0.8876626412,3.21132180337373 +107420,"Cc1[nH]c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c(C)c1C(=O)OC(C)C +",[C][C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],4.05034,0.629449858886,2.91742269329528 +84529,"COc1ccc(F)cc1NC(=O)C(=O)N1CCC[NH+](Cc2ccccc2)CC1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],1.0902,0.783926644856,3.52493965404356 +239921,"C[C@H](O)C[NH+](Cc1cc2ccccc2[nH]c1=O)C1CCCCC1 +",[C][C@H1][Branch1][C][O][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1],1.6265,0.792032917309,4.07370976202623 +214658,"CC(C)[C@H]1C[C@@](O)(Cc2nc3ccccc3s2)CCO1 +",[C][C][Branch1][C][C][C@H1][C][C@@][Branch1][C][O][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][O][Ring1][P],3.4049,0.923229631121,3.3822253869466 +54349,"Cc1cc2nc(/C(C#N)=C/C=C/c3ccccc3)[nH]c2cc1C +",[C][C][=C][C][N][=C][Branch1][P][/C][Branch1][Ring1][C][#N][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][C],4.80012,0.533108500435,2.55409851423257 +93660,"CCOC(=O)[C@H](C)N(C)CC1=Cc2ccccc2OC1 +",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2],2.3458,0.774045578984,3.01770100916794 +117467,"O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc([N+](=O)[O-])s1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][O][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],3.247,0.565650897041,2.50616564709971 +144088,"Cc1cnn([C@H](C)C2CC2)c1NC(=O)c1ccc(-c2ncn[nH]2)cc1 +",[C][C][C][=N][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O],3.19992,0.737486239745,3.07004986505916 +22085,"CC1(C)NC(=O)N(CC(=O)NCCc2cn3ccccc3[nH+]2)C1=O +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=O],-0.2575,0.764639352695,3.48259744233675 +170908,"COc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC[C@@H]1C +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C],4.2252,0.693978149475,3.09847491643102 +22940,"COc1ccc(F)cc1NC(=O)Nc1cnn(CCO)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2],1.6671,0.788768985228,2.08628038705538 +122184,"O=C(/C=C\c1cccs1)Nc1ccc(-c2cc[nH]n2)cc1 +",[O][=C][Branch1][#Branch2][/C][=C][\C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O],3.7901,0.697759534249,2.53976917874483 +175955,"CC(C)NC(=O)[C@H](C)Sc1c(Cl)cccc1Cl +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],3.9986,0.819895211099,2.60084042199068 +221778,"CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCC[NH+]1CCOCC1 +",[C][C][O][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],1.19398,0.663794075636,4.09890193706112 +96328,"Cn1cc(N2CC[C@@H](Nc3ccc(CO)cc3)C2=O)cn1 +",[C][N][C][=C][Branch2][Ring1][Branch2][N][C][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Ring1][=C][=O][C][=N][Ring2][Ring1][Ring2],1.1298,0.895068280518,2.8542574605823 +191117,"COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)CC1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O],4.3305,0.738828006211,2.54135438451623 +219807,"COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ccccc1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.90438,0.789017629032,2.50362965391257 +189338,"CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 +",[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C],4.0993,0.639924105704,2.22750532930621 +57571,"CCOC(=O)NCCC(=O)N1CCC[C@H]2CCCC[C@H]21 +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2],2.3038,0.861848558732,2.83943429382919 +153800,"Cc1cc(C)c(O)c(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch2],3.42294,0.76646263518,2.80977871422917 +96324,"CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(C)c(F)c2)C1 +",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1],3.59602,0.86171563723,3.05410737801536 +113751,"c1cc(-c2nc(CN3CCCC4(C3)OCCO4)no2)cs1 +",[C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=N][O][Ring1][S][=C][S][Ring2][Ring1][Branch1],2.137,0.868732958207,3.34552910893395 +73638,"Cn1ncc2c(N3CCCC3)nc(N3CCN(c4ccccc4)CC3)nc21 +",[C][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],2.2901,0.712960098489,2.25027346183802 +201027,"CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1Cl +",[C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl],4.3305,0.606093682395,2.08439037644814 +185648,"COc1ccccc1CC(C)(C)C(=O)NC[C@@H](C)c1cccs1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1],4.2453,0.790461479848,2.85061471889319 +231090,"CCC[NH2+][C@H](C1C[C@@H](C)C[C@H](C)C1)[C@]1(C)CCCO1 +",[C][C][C][NH2+1][C@H1][Branch1][#C][C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],2.9698,0.806908505949,5.02250639510153 +156385,"Cc1nc2ccccc2nc1S[C@H](C(N)=O)c1ccccc1 +",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.25692,0.73883417216,2.58985939513908 +167481,"CC[C@@H](C)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC[C@@H]1CCCO1 +",[C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1],1.527,0.683577644733,3.46620630750208 +69193,"O=C(NC[C@H]1CCN(c2ccccc2)C1)C(=O)Nc1cc(F)cc(F)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.546,0.823539308875,2.53730740445786 +176264,"Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C2OCCO2)c1 +",[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][=C][Ring1][O],4.60112,0.679663710146,2.36175199734098 +64017,"CNC(=O)c1ccc(CN(C)C(=O)c2ccncc2F)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C],1.8525,0.943380798771,2.01266812389546 +4248,"CC(C)(C)Sc1ccc(NC(=O)NCC2(O)CCCCCC2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],4.784,0.516797396846,2.40501121960425 +224666,"CCCOC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 +",[C][C][C][O][C][C@H1][O][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][Ring1][S],1.8095,0.743454585924,4.04897903873525 +11338,"N#Cc1ccc(Sc2nnc3ccccn23)cc1[N+](=O)[O-] +",[N][#C][C][=C][C][=C][Branch1][#C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],2.66038,0.54221702713,2.63010900504755 +215716,"Cc1cc(NC(=O)C(=O)N[C@H](C)CCC2CCCC2)c2ncccc2c1 +",[C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],3.95682,0.772075521963,2.79196998242044 +77155,"CCCOc1ccccc1C(=O)N1C[C@@H]([NH+](C)C)[C@H](c2ccc(OC)cc2)C1 +",[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][S],2.2367,0.799440404828,3.50026384866593 +15794,"O=C(NC1CCCCC1)c1nc(N2CCCCCC2)c2oc3ccccc3c2n1 +",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2],4.8189,0.661585236849,2.44676635264824 +109215,"N/C(CCCCNC(=O)N[C@@H]1CCOC1)=N/O +",[N][/C][Branch2][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Ring1][Branch1][=N][/O],-0.0088,0.178129041495,2.95765811429838 +248005,"NC(=O)c1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],2.1431,0.84426526973,1.89090333561751 +532,"CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1 +",[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][S][C][Branch1][C][F][F][=C][Ring1][#Branch2],3.5884,0.640783431019,2.42981020566614 +162903,"CC1=C[C@@H](C(=O)N2CC[C@]3(CCCN(Cc4cccc(F)c4F)C3=O)C2)N=N1 +",[C][C][=C][C@@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring1][#C][=O][C][Ring2][Ring1][Ring2][N][=N][Ring2][Ring1][O],3.0441,0.789867091011,4.34261774723865 +72034,"Cc1cccc(O[C@@H](C)CNC(=O)[C@@H]2CCCN2C(N)=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1],1.42162,0.871469584155,2.89635682210755 +242115,"CN(CC(=O)N1CCC2(CC1)OCCO2)c1ccc2ccccc2c1 +",[C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.6415,0.858445973487,2.85060088243847 +37944,"COc1ccc(C[NH2+]C[C@@H](O)c2ccc(OC)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][NH2+1][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],1.5008,0.819452440945,3.11105976827461 +208396,"O=S(=O)(C[C@H](Br)C(F)(F)F)c1cccc(F)c1 +",[O][=S][=Branch1][C][=O][Branch1][=C][C][C@H1][Branch1][C][Br][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.9252,0.62326384323,2.96150986255013 +148108,"COc1ccc(/C(C)=N\NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][/C][Branch1][C][C][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][O],4.1015,0.475045985286,1.77472442105783 +67926,"COCc1ccc(CNC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1 +",[C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1],2.3076,0.835419431049,1.82020547907613 +14814,"Cc1cc(CN2C[C@@H](C(N)=O)O[C@H](C)C2)c(C)n1C1CC1 +",[C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][C@H1][Branch1][C][C][C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring1][P][C][C][C][Ring1][Ring1],1.51444,0.923303755202,3.51771515530717 +102172,"O=C(NCc1cn2ccsc2n1)c1cc(COc2ccc3c(c2)OCO3)[nH]n1 +",[O][=C][Branch1][#C][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][C][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][N][=Ring1][S],2.3566,0.518257595341,2.73443794317981 +183683,"O=c1c2c3nc4ccccc4nc3n(-c3cccc(C(F)(F)F)c3)c2ncn1C[C@@H]1CCCO1 +",[O][=C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring2][Ring1][#Branch1][N][=C][N][Ring2][Ring1][O][C][C@@H1][C][C][C][O][Ring1][Branch1],4.4814,0.375764535352,3.09620127480234 +177400,"COC(=O)CN(C(C)C)S(=O)(=O)c1cc(N)c(Cl)cc1C +",[C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C],1.80272,0.659361080016,2.45597438966294 +228852,"N#Cc1ccc(OC(F)F)c(NC(=O)c2cc3ccccc3oc2=O)c1 +",[N][#C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch2],3.51838,0.705662498348,2.24038733983247 +212440,"CCOCc1ccc(CNC(=O)C[NH+]2CCCC2)cc1 +",[C][C][O][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S],0.518,0.778027915786,3.30419377947632 +100430,"CC[C@@](C)([NH3+])c1nc(C)c(-c2ccco2)[nH]1 +",[C][C][C@@][Branch1][C][C][Branch1][C][NH3+1][C][=N][C][Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][Ring1][O],1.84522,0.833791501236,4.07786063717678 +179009,"COc1ccc(Cl)cc1-n1c(C)cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c1C +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1][C],4.72654,0.316329652562,2.55027604117158 +113873,"CCc1ccc(C(C)(C)CNC(=O)/C=C/c2cncc(C(=O)NC)c2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],3.1108,0.731303596077,2.43336842337648 +90881,"CC(=O)Nc1cc(Cl)ccc1NC(=O)[C@H]1Cc2cc(C)c(C)cc2O1 +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][O],3.85744,0.847224129433,2.68134895592543 +99974,"Cn1cc(S[C@@H]2CCC[C@]([NH2+]C3CC3)(C(=O)[O-])C2)cn1 +",[C][N][C][=C][Branch2][Ring1][=Branch2][S][C@@H1][C][C][C][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=N][C][=N][Ring2][Ring1][Ring1],-0.3307,0.835785174923,4.99984989533295 +228407,"O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCS(=O)(=O)CC1 +",[O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][P][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],2.8824,0.684728998414,2.31671471923447 +57048,"C[C@H](NC(=O)N[C@@H]1C[C@@H]1C1CCCCC1)c1nc(C(C)(C)C)no1 +",[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],3.6961,0.85534210066,3.64504629370474 +113382,"Cc1c(O[C@@H](C)C(=O)NCCCN2CCCC2=O)ccc2c3c(c(=O)oc12)CCCC3 +",[C][C][=C][Branch2][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch2][=Ring1][#Branch1][C][C][C][C][Ring1][#Branch2],2.87622,0.539041002085,3.02801638990637 +48340,"Cc1c(C(=O)NCC2(C)CCCC2)cnn1-c1ccc([O-])nn1 +",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1],1.35442,0.928807823797,3.09396770196792 +139169,"Cc1nc2cc(NC=C(C#N)C#N)ccc2n1-c1ccccc1 +",[C][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][Branch1][Ring1][C][#N][C][#N][=C][C][=C][Ring1][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],3.67688,0.728005105922,2.52082159115565 +76637,"Cc1c(C(=O)CSc2nc3ncccn3n2)sc2ccccc12 +",[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][S][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],3.62242,0.40855377797,2.5944846639038 +151957,"C=C(C)C[C@@H]([NH2+]CC)c1ccc(OC)c(OC)c1 +",[C][=C][Branch1][C][C][C][C@@H1][Branch1][Ring2][NH2+1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],2.2944,0.754889901856,3.61598631480766 +106266,"CC(=O)c1cnc(NC[C@@H]2OCCc3ccccc32)nc1C +",[C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][P][N][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring2][Ring1][C][C],2.71352,0.874955430834,2.92569016436985 +146018,"N#C/C(=C/c1c[nH]nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1 +",[N][#C][/C][=Branch2][Ring1][Branch2][=C][/C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],4.04908,0.42971197367,2.6454067170335 +242690,"Cc1ccccc1CC[C@H]1CCCN(c2nccs2)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O],4.30072,0.798395880468,2.61317870985708 +87744,"Cc1c(F)cccc1NC(=O)N(C)C1CCCCCC1 +",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1],4.32062,0.769375786706,2.04148337780902 +185729,"C[C@@H](NC(=O)N1CCC(c2ccn[nH]2)CC1)[C@@H]1COc2ccccc21 +",[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.8634,0.895706305426,3.47628129803295 +168926,"CC(C)c1ccc(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][C][=C][Ring1][P],1.4121,0.845728936967,2.69149942575136 +73144,"COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1ccc(Cl)c(OC)c1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],3.5525,0.720556911899,2.43376969171138 +9220,"CC[NH+]1CCN(CCC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1],0.3361,0.850893015403,3.75232161478831 +229760,"O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2noc(-c3ccccc3)c2c1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][C][=C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][#C],4.5316,0.463906839884,2.18861534041082 +175482,"COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][C][O][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N],5.14392,0.525359904064,2.41542233327486 +212481,"CSc1ccnc(-c2nc([O-])c3cc(F)c(F)cc3n2)c1 +",[C][S][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][O-1][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Ring1][Branch2][=N][Ring1][=N][=C][Ring2][Ring1][Ring1],2.7655,0.677421989685,3.03162536749866 +49796,"Cc1ccc(Cn2c([O-])c(C(N)=O)c3snnc3c2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][C][O-1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][S][N][=N][C][=Ring1][Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1],0.38222,0.766770250227,2.9919770772372 +31495,"COc1ccc(C(=O)N2C[C@@H](C[NH+]3CCCC3)C[C@@H](CO)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],0.4445,0.839641295255,4.05386691587611 +193395,"CC1(C)C[C@@H]([NH2+]Cc2cccc3c2OCO3)C(C)(C)O1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][S][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1],1.8248,0.923342896387,4.14337353664047 +169056,"N#Cc1ccc(CNCc2ncc(-c3ccccc3)s2)c(F)c1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][Branch1],4.11068,0.739460342708,2.28098914151574 +28230,"Cc1ccccc1[C@@H]1CN(C(=O)C(C)(C)C#N)[C@@H](C)CO1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#N][C@@H1][Branch1][C][C][C][O][Ring1][=C],2.8332,0.833907886589,3.48033296907235 +85799,"CCSC[C@@H](C)N(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] +",[C][C][S][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1],2.5761,0.562432872153,3.17059843960328 +1760,"COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCO)CC(=O)N32)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][Ring1][O][Ring2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],1.8623,0.642182036993,3.29523766397735 +99306,"Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2ccncc2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@H1][Ring2][Ring1][Ring2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][Ring2],4.63248,0.424021130967,3.6192137832026 +188090,"Cn1cccc1C(=O)C(=O)NCc1ccco1 +",[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],1.1172,0.642438854502,2.3422531203021 +43260,"CCCNC(=O)c1ccc(NC(=O)C(=O)N[C@H]2CC=CCC2)cc1Cl +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl],2.6432,0.552896476869,2.76247276863446 +100838,"CC(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][=C][Ring2][Ring1][Branch1],2.9417,0.883183530831,2.19197470984536 +53848,"[NH3+]CCn1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2CO)nn1 +",[NH3+1][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][O][N][=N][Ring2][Ring1][=Branch1],-1.1611,0.724403798078,3.25756776863446 +192097,"O=C(Cn1cnc2ccccc2c1=O)N(Cc1ccccc1)Cc1ccco1 +",[O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1],3.2185,0.51240451716,2.08718784485028 +8783,"O=C(CN(C[C@@H]1CCCO1)C(=O)c1cc2c(s1)CCCC2)N1CCCC1 +",[O][=C][Branch2][Ring1][S][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1],2.8705,0.787877916731,2.90251049560569 +148068,"CCC[C@@H]1CN(C(=O)c2ccc(CC)o2)CCO1 +",[C][C][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][C][C][O][Ring1][#C],2.4831,0.824564412924,2.77995017111942 +117356,"CC(C)C[NH2+]Cc1ncnn1[C@H]1CCOC2(CCCC2)C1 +",[C][C][Branch1][C][C][C][NH2+1][C][C][=N][C][=N][N][Ring1][Branch1][C@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],1.6618,0.905519409496,4.72847321750418 +96532,"CC(C)C[NH+]1CCN(CCc2nc(-c3ccccc3)no2)CC1 +",[C][C][Branch1][C][C][C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1],1.1356,0.879292409584,3.33257352727923 +28864,"C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)[C@@H]1C +",[C][C@@H1][C][C][C][C@H1][Branch2][Ring2][=N][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2][C@@H1][Ring2][Ring1][S][C],5.2584,0.594142753559,3.70886336431725 +159290,"Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cc3cn4ccsc4n3)CC2)c1C +",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][C][Ring1][P][=C][Ring2][Ring1][N][C],2.70508,0.614809096949,2.65675670187628 +110757,"Cn1cccc1[C@H]1CC(c2ccccc2Cl)=NN1C(=O)C[NH+](C)Cc1ccccc1 +",[C][N][C][=C][C][=C][Ring1][Branch1][C@H1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0711,0.644844297012,3.86704067165236 +61784,"CC[NH+]1CCC[C@H]1CN(C)Cc1nnsc1NC +",[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][N][=N][S][C][=Ring1][Branch1][N][C],0.0788,0.789266005394,5.00421951623724 +22587,"Cc1cccc(C(=O)NCCc2csc(C(C)C)n2)c1[N+](=O)[O-] +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.45562,0.634008390062,2.33322988286394 +143137,"C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccn1 +",[C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],2.7818,0.819982240212,2.65274310721378 +56110,"COCc1ccccc1NC(=O)[C@H](C)[NH+]1CCCCCC1 +",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],1.6189,0.873023773453,3.72865130673614 +78108,"Cc1cnc(Cl)nc1Sc1nc(N)cc(=O)[nH]1 +",[C][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2],1.25512,0.636435056518,3.13642566531028 +40788,"Cc1ccc(C)c(NC(=O)Cc2csc(NC(=O)OCC(C)C)n2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=N][Ring1][=N][=C][Ring2][Ring1][Branch2],4.14564,0.778819743076,2.16561444687898 +126129,"C[C@@H](SCc1nc(N)nc(N(C)C)n1)C(=O)N(C)C +",[C][C@@H1][Branch2][Ring1][Branch1][S][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C],0.2297,0.847858940013,3.16101509136695 +119071,"CC[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)c1ccc(F)cc1 +",[C][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.5096,0.707210016957,2.66245897178942 +49821,"C=C1c2ccccc2C=Cc2ccccc21 +",[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],4.2319,0.493106339625,2.23325845898172 +95909,"CCN[C@@]1(C(=O)OC)CC[C@@H]([NH+]2CCC(OC)CC2)C1 +",[C][C][N][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@@H1][Branch1][=N][NH1+1][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][C][Ring1][P],-0.2461,0.707539841106,4.87626802720108 +29006,"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccnc(OCc2ccccc2)c1 +",[C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],5.34652,0.396034184409,2.35030789624209 +247135,"CCc1nn2c(=O)cc(COC(=O)CSc3ccc(C)cc3)nc2s1 +",[C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],2.85732,0.483586844877,2.46617951353309 +37312,"O=C(CCC(=O)Nc1ccccc1Cl)NNC(=O)C(F)(F)F +",[O][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],1.7684,0.737080626255,2.08100445236277 +161004,"NC(=O)c1cc(NC(=O)NC[C@@H](CCO)c2ccccc2)ccc1F +",[N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][F],2.2123,0.619921061381,2.56233057083227 +76351,"Cc1nc(NC(=O)[C@@H](C)Sc2ccccn2)sc1C +",[C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][P][C],3.27424,0.864313382975,2.6717319854163 +27571,"C[C@@H]1CC[C@](O)(Cc2nc(-c3ccccc3)cs2)C1 +",[C][C@@H1][C][C][C@][Branch1][C][O][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][Ring2][Ring1][C],3.9037,0.889280937731,3.11044564586363 +187824,"CC(C)CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C],-0.0139,0.833235943851,2.35911421466118 +69049,"CC(C)[C@H](C[NH3+])Nc1ncc(Cl)cc1F +",[C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][NH3+1][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],1.5525,0.835487244437,3.71122195895404 +166369,"C=CCOc1ccc(C(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1 +",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C],2.7947,0.845520894091,3.4346128737153 +143901,"COCCN(C)C(=O)Nc1cccc(COc2cccc(F)c2)c1 +",[C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C],3.5148,0.824638233283,1.95533506643346 +156003,"CCOc1ccc(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch2],3.3897,0.566169158134,3.27512907111676 +185892,"COc1ccc2c(CC(=O)Nc3cc(Cl)ccc3Cl)coc2c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1],4.9294,0.694900951862,1.98583018717502 +12672,"C[C@H]1CC=CC[C@H]1COC(=O)C(C)(C)S(=O)(=O)c1ccc(Br)cc1 +",[C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.1469,0.515078110604,3.43370957087997 +101113,"C[C@H]1C[C@@H]([NH2+]CCCc2ccc(Cl)cc2)CN1C +",[C][C@H1][C][C@@H1][Branch1][S][NH2+1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Ring1][S][C],1.9286,0.813226337811,3.97934349813769 +15765,"CC[C@@H]1c2ccccc2CCN1C(=O)CN(C)S(=O)(=O)c1ccccc1 +",[C][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8431,0.80512692359,2.59415258145783 +24862,"CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C1CCCCC1 +",[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1],0.9576,0.843456564204,3.4886061256626 +86395,"Cc1ccc([C@@H]2c3ccccc3CCN2C(=O)c2ccccc2F)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][=Branch2],4.92202,0.617693811165,2.33994609884456 +194270,"CCSc1cncc(NC2CC(C)(C)[NH2+]C(C)(C)C2)n1 +",[C][C][S][C][=C][N][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][P],2.2835,0.838464273769,3.86888950168514 +108823,"CCC[C@@H](C)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 +",[C][C][C][C@@H1][Branch1][C][C][N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N],3.0716,0.621229258724,2.85778618921896 +42375,"COc1ccc(C(=O)N=c2c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][=C][C][Branch1][Ring1][C][#N][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][N][Ring2][Ring1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C][O][C],3.1685,0.429220280422,2.81261398931336 +171550,"CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1 +",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S],3.6464,0.881745880691,1.59153973435797 +193661,"CN(C(=O)c1ccc[nH]c1=O)[C@@H]1CCc2ccccc2C1 +",[C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.0044,0.920357497023,2.73064592212076 +877,"CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)C(=O)Nc1ccccc1C +",[C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.47932,0.784417569067,2.81549805709283 +181062,"[NH3+]C1CCN(Cc2cc(Cl)ccn2)CC1 +",[NH3+1][C][C][C][N][Branch1][=N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][Ring1][=C],0.9413,0.828043755494,3.0464683603066 +111372,"CC[C@H]1C[NH+](CCC(=O)NC(C)C)CCS1 +",[C][C][C@H1][C][NH1+1][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][S][Ring1][=C],0.3114,0.747781649608,4.89365447838675 +175186,"CCn1cc(C)c(C(=O)[O-])c1CC(=O)NCc1cccc(C)c1 +",[C][C][N][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],1.34724,0.88408301408,2.65408482791889 +165209,"C[C@@H]1C[NH+](CCCCCO)C[C@H]1C +",[C][C@@H1][C][NH1+1][Branch1][#Branch1][C][C][C][C][C][O][C][C@H1][Ring1][O][C],0.3197,0.607539794976,5.02241148731297 +153754,"O=C(N[C@@H]1CCc2cc(F)ccc21)c1cnc([C@@H]2CCCO2)s1 +",[O][=C][Branch2][Ring1][C][N][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],3.551,0.912723972483,3.32984819225272 +247165,"C[NH+](C)CCNS(=O)(=O)C1=CN=C([C@H]2NN[C@H](c3ccc(F)cc3)O2)C1 +",[C][NH1+1][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch1][C@H1][N][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring1][P],-0.9752,0.509228210153,4.99091160611449 +70918,"Cc1cc(Br)ccc1NC(=O)CNC(=O)Nc1ccccc1 +",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.51772,0.761130646465,1.68304271202547 +246002,"CCC[NH+]1CCC(NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1 +",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2],2.5177,0.619858010635,2.91201096346608 +26167,"CC(C)[C@@H]1N=N[C@H](NC(=O)CSC2[NH+]=c3ccccc3=[NH+]2)S1 +",[C][C][Branch1][C][C][C@@H1][N][=N][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][S][Ring2][Ring1][Ring1],-2.3017,0.599029530445,5.62139454504036 +82181,"CC(C)CNC(=O)C1([NH2+]CCn2cccn2)CCCC1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][NH2+1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][C][Ring1][=N],0.5315,0.779713364938,3.62257004640358 +171855,"C[C@@H](NC(=O)N1C[C@H]2CCCC[C@@H]2C1)c1ccc(S(C)(=O)=O)c(F)c1 +",[C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O],3.1218,0.879685912289,3.27670888303208 +51464,"CCS[C@H]1CCCCN(C(=O)[C@H](C)NC(=O)C(C)(C)C)C1 +",[C][C][S][C@H1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C],2.6714,0.864294219137,3.29897277531873 +54736,"CCCC(=O)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 +",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2],4.7883,0.614758573472,2.8222517540072 +172207,"COc1ccc(/C=N/NC(=O)COc2ccccc2OC)cc1Br +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch1][Br],2.9954,0.574288288746,1.93212443294929 +50094,"COCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)oc2ccccc12 +",[C][O][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],2.81434,0.742973732921,2.41769167573708 +51096,"O=C(c1ccccc1Cl)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 +",[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C],4.2361,0.728436249384,2.44095213864564 +177027,"C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CSCc1nc2ccccc2s1 +",[C][C@@H1][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.3298,0.424226991664,2.961450410023 +122626,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][=Branch2],2.6506,0.560495805279,3.71479252983006 +240756,"Cc1cc(C)nc(N2CCC[C@H]([NH3+])C2)n1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch1][N][N][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=N][Ring1][=C],0.30414,0.737249378963,3.51089333258042 +137862,"Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][S][C][=Ring1][P][C][C][=C][Ring2][Ring1][Branch2][C],3.62936,0.542648078644,2.45348907776268 +185395,"C[C@@H]1C[C@H](Sc2nnc(N3CCCC3)n2Cc2ccco2)C(=O)O1 +",[C][C@@H1][C][C@H1][Branch2][Ring1][#Branch2][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch1],2.3157,0.76886632703,3.43891344239307 +187407,"O=C(Oc1ccc2nccnc2c1)c1ccccc1-n1cccn1 +",[O][=C][Branch1][S][O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1],3.0347,0.424275199867,2.2207933673703 +199075,"Cn1ncc(N2CC[C@@H](CNC(=O)c3c[nH]c(-c4ccccc4)n3)C2)cc1=O +",[C][N][N][=C][C][Branch2][Ring2][Ring1][N][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring2][=C][C][Ring2][Ring1][#Branch2][=O],1.4267,0.707360910274,3.20266617113758 +25743,"Cc1ccc2c(c1)-c1c(c(C(=O)Nc3ccc(F)cc3F)nn1C)CS2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][N][Ring1][S][C][C][S][Ring2][Ring1][=Branch1],4.53172,0.688286721391,2.4792733250801 +9585,"COc1ccc(-c2ncc(C(=O)Nc3cc(OC)ccc3F)s2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1],4.2187,0.712258741772,2.00304516900438 +240042,"Cc1c(NC(=O)N(C)CC(=O)Nc2ccccc2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],3.00562,0.63671013893,1.96019371109303 +231868,"C[C@H]1CCCC[C@H]1NC(=O)CNC(=O)c1ccc(Br)o1 +",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],2.4668,0.881700261047,2.88069852170658 +91876,"CCOc1ccc(Br)cc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 +",[C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N],4.6579,0.676890447359,2.44822302192148 +246683,"CCNC(=O)[C@H]1CCCN(C(=O)N[C@H](C)c2cc(C)sc2C)C1 +",[C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring2][Ring1][C],2.98364,0.878242914317,3.03784832346479 +149316,"O=C(NC1CCCC1)[C@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1 +",[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][S][Ring1][N][C][Ring2][Ring1][C],2.3302,0.8723282893,2.9364044227312 +150691,"Cc1cccc2sc(NC(=O)CN(C)c3nc4ccccc4s3)nc12 +",[C][C][=C][C][=C][C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2],4.28932,0.559769233341,2.24970123617664 +124624,"Cc1ncc(S(=O)(=O)Nc2[nH]nc(C)c2C)s1 +",[C][C][=N][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][Ring1][S],1.59226,0.895726729171,3.06430872230878 +117868,"C[NH2+]Cc1ccccc1OCc1cccc(C)c1 +",[C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],2.26722,0.856613358922,2.54306098812209 +203210,"Cc1cc(C)n(Cc2ccc(C(=O)N3C[C@@H](C)OC[C@@H]3C)cc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring1][S][N][=Ring2][Ring1][#Branch1],2.79764,0.865343026141,2.97581837596696 +136427,"Cc1cc(C)nc(N/C(=[NH+]\C(=O)NC23CC4CC(CC(C4)C2)C3)N2CCN(c3cccc[nH+]3)CC2)n1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Branch1][C][N][/C][=Branch2][Ring1][O][=NH1+1][\C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring2][Ring1],1.25664,0.447583554196,5.04840304953296 +204735,"Cc1ccc(SCC[NH+]2CCC(CS(N)(=O)=O)CC2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][C][NH1+1][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C],0.97894,0.767810797355,3.78458313020063 +247404,"CCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],3.0912,0.511065781737,3.28703911309423 +963,"Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1N +",[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][N],4.27152,0.45634713846,2.84265426352661 +169088,"Cc1cn2c(CN(C)C(=O)CO[C@@H]3CCCC[C@@H]3C)c(C)nc2s1 +",[C][C][=C][N][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],3.56634,0.808877905907,3.53681079846983 +199378,"O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(F)c1 +",[O][=C][Branch2][Ring1][Ring1][N][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.8227,0.387679790631,2.04077677643548 +142246,"CCN(C[C@H]1CCOC1)C(=O)NCCCc1cccc(Br)c1 +",[C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.4497,0.7325380001,2.72717587865556 +127240,"COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N3CCCCCC3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2],2.1442,0.783581861019,2.53762926942817 +127021,"O=C(CCC(=O)c1ccccc1)NC[C@H]1CCS(=O)(=O)C1 +",[O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.2004,0.810553701046,2.52264942929155 +105682,"CCc1nnc(/N=C(\[O-])[C@H](C)[NH+]2CCc3ccccc3C2)s1 +",[C][C][C][=N][N][=C][Branch2][Ring1][Branch2][/N][=C][Branch1][C][\O-1][C@H1][Branch1][C][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][Ring2][Ring1][Ring2],0.5205,0.673660581581,4.72108465493047 +67145,"COC[C@H](C)OC(=O)c1ncoc1C(C)C +",[C][O][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C],1.9897,0.723462391786,3.2676125480566 +134902,"Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1ccccc1C(F)(F)F +",[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3.68972,0.457927975211,2.28478520783617 +126124,"Cc1ccc2[nH+]c3c(n2c1)[C@H](c1ccc(O)cc1Cl)CC(=O)NC3 +",[C][C][C][=C][C][=NH1+1][C][=C][Branch1][#Branch1][N][Ring1][Branch1][C][=Ring1][=Branch2][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][C],2.57262,0.711750642086,4.08702252649309 +171095,"CC(=O)N1CCCc2cc(NC(=O)NCC(C)(C)c3ccncc3)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],3.48,0.850774058794,2.40722535455057 +37608,"C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cnc[nH]2)CC1 +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][N],0.7099,0.87172420339,3.0257100139748 +67563,"COc1ccc(-c2csc(CN3CCN(C(=O)C4(c5cccs5)CCCC4)CC3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=C][S][C][Branch2][Ring2][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],5.0364,0.488790375678,2.5744506130997 +59821,"CCN(CC)c1cc(C2CC[NH+](C[C@H]3CC=CCC3)CC2)nc(-c2cnccn2)n1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],2.8984,0.709540268865,4.32845053023098 +196247,"C[C@H]1OCC[C@H]1C(=O)Nc1ccsc1C(=O)[O-] +",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1],0.4751,0.867807535474,3.8688665515506 +70144,"CCOC(=O)c1ccccn1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],1.2583,0.604093032449,1.62966534870418 +98237,"COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/N][=C][/S][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C],4.24712,0.757204962244,2.81491949132167 +206468,"CC(C)[C@@](C)(C#N)NC(=O)CN1CCCSc2ccccc21 +",[C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.04328,0.916655895402,3.00317724777825 +192933,"O=C(CCn1cnnn1)N1CCCN(c2ccccc2)CC1 +",[O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],0.8021,0.848969964817,2.1389072625122 +176700,"C[C@H]1CCCC[NH+]1CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccccc1Cl +",[C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.6141,0.794009151316,4.10918895029229 +34243,"Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][=C][Ring2][Ring1][=C],4.76454,0.610222513237,2.12425527702897 +175288,"CCOc1ccccc1NC(=O)/C(C#N)=C\c1ccc(F)c(C)c1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2],4.0785,0.64103305847,2.10112327471333 +10636,"COc1ccc(C2=C[C@H](C(=O)N3CCN(C(=O)c4ccccc4Br)CC3)N=N2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][#C][N][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N],3.6176,0.669322453367,3.08993899990084 +224724,"CC(C)NS(=O)(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 +",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],2.7878,0.840104355208,2.23310388356271 +170318,"Cc1c(/C=N/N=C2\CC[C@@H]3[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cnn1C +",[C][C][=C][Branch2][Ring2][C][/C][=N][/N][=C][\C][C][C@@H1][C@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C][C][=N][N][Ring2][Ring1][O][C],4.76532,0.567020286571,4.09578539091697 +248586,"CCNC(=O)NC(=O)C[NH+](C)CCOc1ccccc1 +",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5742,0.651734807763,3.46861831686025 +196170,"CC(C)CC1(C(=O)N(C)[C@H](C)CC[NH3+])CCCC1 +",[C][C][Branch1][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][NH3+1][C][C][C][C][Ring1][=C],2.0718,0.779209402786,3.91699445844973 +228837,"C[C@@H]1CN(c2nc3ccc(F)cn3n2)CC[NH2+]1 +",[C][C@@H1][C][N][Branch1][P][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][C][NH2+1][Ring1][S],-0.3597,0.762148337679,4.31151596359194 +148455,"COc1cc(C(N)=[NH2+])ccc1OCc1nc(C)c(C)s1 +",[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][O][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],0.81194,0.641097017879,2.7539921590278 +211619,"C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O +",[C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][Ring2][Ring1][#Branch1][=O],1.577,0.503833430438,3.17164082552193 +116263,"N=C1NC(=O)/C(=C/c2cc(Cl)ccc2O)S1 +",[N][=C][N][C][=Branch1][C][=O][/C][=Branch1][=C][=C][/C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][S][Ring1][#C],2.18427,0.67490132993,2.90369987394973 +188091,"CN1C(=O)NC(=O)[C@@]12CCC[NH2+]C2 +",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@][Ring1][#Branch1][C][C][C][NH2+1][C][Ring1][=Branch1],-1.736,0.465984399777,5.17621512261677 +12710,"C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 +",[C][C@@H1][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C],3.0029,0.761977381394,3.40464500908874 +16849,"CNc1cc(Br)cc(F)c1N +",[C][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][N],2.2121,0.712259837524,2.43104808165532 +221136,"CCC(CC)(NC(=O)N(C)C1CC[NH2+]CC1)C(=O)[O-] +",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-1.3377,0.685380173368,4.43425256343402 +173424,"C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S +",[C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring1][=C][=S],1.1653,0.627089563305,3.0920111740031 +76932,"Cc1cc(C[NH2+]Cc2cccnc2N2CC[NH+](C)CC2)ccc1F +",[C][C][=C][C][Branch2][Ring1][#Branch1][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch1][F],0.12742,0.839142431227,4.0968227705452 +37295,"CCC[NH2+][C@@H](C)c1ccnc(N(C)[C@@H]2CCSC2)c1 +",[C][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=N][C][Branch1][N][N][Branch1][C][C][C@@H1][C][C][S][C][Ring1][Branch1][=C][Ring1][=N],2.0577,0.869506011487,4.53090914236713 +186309,"C[C@@H](Cn1nnnc1C1C(C)(C)C1(C)C)C(=O)[O-] +",[C][C@@H1][Branch2][Ring1][Branch2][C][N][N][=N][N][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],0.2087,0.782356248797,3.98157133972064 +92822,"Cc1ccc([C@@H]2CCCCCN2S(C)(=O)=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][P],2.87172,0.819633946569,2.36243172768051 +193211,"CC[NH2+]Cc1ccccc1S(=O)(=O)NC1C(C)(C)C1(C)C +",[C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.4828,0.843964767565,3.46306823581678 +52423,"O=[S@@](Cc1cc(Cl)c2c(c1)OCCO2)c1cccc(F)c1 +",[O][=S@@][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.5581,0.844105606368,3.01988284519768 +42722,"CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2],4.4434,0.609620721186,2.06486669821225 +51118,"CCN(CC)c1ccc([C@H]2Nc3c(C(=O)N(C)C)cccc3[C@H]3C=CC[C@H]32)cc1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][S][C@H1][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Ring1][O][C@H1][C][=C][C][C@H1][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],5.0611,0.696597904354,3.50847781758133 +197850,"N#Cc1cn(C2CC2)c(=O)n(Cc2ncc(-c3cccs3)o2)c1=O +",[N][#C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Branch1][=O],1.98138,0.727561905291,2.76828755512124 +168548,"C[C@@]([NH3+])(CCCSC1COC1)C(N)=O +",[C][C@@][Branch1][C][NH3+1][Branch1][O][C][C][C][S][C][C][O][C][Ring1][Ring2][C][Branch1][C][N][=O],-0.6155,0.609137212643,4.32273958176742 +34400,"Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3cccc(Cl)c3)cc12 +",[C][C][=C][C][=C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][=N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][=C][=Ring2][Ring1][=Branch2],5.79054,0.369313260994,2.49199653577023 +111568,"NC(=O)c1cccc(N2CC(n3cc(C(=O)[O-])nn3)C2)n1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][Branch1][#C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][=N][Ring1][Branch2][C][Ring1][N][=N][Ring2][Ring1][C],-1.8032,0.744668070871,3.04650144536586 +244024,"Fc1ccc(C(F)(F)F)cc1C[NH2+]C[C@@H]1CCCN(c2ncccn2)C1 +",[F][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][NH2+1][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N],2.6145,0.822048139941,3.58235335040381 +107761,"C[C@H](CCl)CS(=O)(=O)[N-]c1cccc(-n2ccnc2)c1 +",[C][C@H1][Branch1][Ring1][C][Cl][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O],3.0822,0.760431580573,4.06513287729981 +64808,"CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccc5nonc45)C3)CC2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][P][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S],2.1749,0.494148830785,2.93190851832407 +136346,"CC(=O)c1cccc(OCC(=O)Nc2nn(-c3ccccc3Cl)cc2C)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2],4.05422,0.627633530066,2.24260551649389 +139884,"C[C@H](Nc1ccc(NC(=O)[C@H]2CCO[C@@H]2C)cc1Cl)c1ccccc1 +",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][=C][Ring1][#C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],4.8766,0.765989761673,3.14081989155815 +82810,"O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1 +",[O][=C][Branch2][Ring1][Branch1][N][/N][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],1.7883,0.506463761068,2.41933008233049 +106706,"C[C@@H](Cc1cccs1)N(C)c1ncc(C(=O)[O-])s1 +",[C][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][Branch2],1.6355,0.842818391912,3.64484034306512 +93876,"CCCCN1CC(=O)N2[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3[NH+]=c4ccccc4=C3C[C@@H]2C1=O +",[C][C][C][C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C@@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C][=O],-0.07,0.620904881197,4.34352859623644 +217883,"NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2],2.0268,0.713120328041,1.96525319075199 +240079,"CCC[NH+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1cccc(C#N)c1 +",[C][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],1.58288,0.875058114487,4.39145133525376 +82973,"Cc1cc(C)cc(OC[C@@H]2N=[NH+]C(=S)N2NC(=O)Cc2ccccc2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][O][C][C@@H1][N][=NH1+1][C][=Branch1][C][=S][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],1.41554,0.763780376052,3.61250241485287 +146448,"CCC[NH+](C)C[C@@H]1CCN(Cc2c(C)nn(C)c2OC)C1 +",[C][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][N][Branch1][P][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][Ring1][#C],0.48372,0.810921004456,4.31042689619786 +201489,"CC(C)(C)CC(=O)N1CCC([NH2+]C[C@](C)(O)CN2CCOCC2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][NH2+1][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C],0.0602,0.725629355077,3.88809143084182 +69041,"COc1ccc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)cc1-n1c(C)ccc1C +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][Ring2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C],4.17822,0.694712203277,2.81887407439367 +135194,"CC(C)N(C)c1cccc(NC(=O)c2cccc(-n3nc([O-])ccc3=O)c2)c1 +",[C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][N][=C][Branch1][C][O-1][C][=C][C][Ring1][#Branch1][=O][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1],2.403,0.737540629669,2.69031050324254 +133460,"Cc1cccc(C)c1C(=O)NCC(C)(C)c1ccncc1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],3.40604,0.914737201589,2.18010224112182 +22932,"C[C@H](c1nc(=O)c2ccccc2[nH]1)[NH+]1CCN(c2ncccn2)CC1 +",[C][C@H1][Branch2][Ring1][C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.1792,0.730820202308,3.81992459160601 +136438,"C[C@@H](CO)NC(=O)Nc1cccc(Br)c1 +",[C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],1.9514,0.792297374504,2.30254575820358 +134299,"O=C(NCCC1=CCCCC1)[C@@H]1CCCC2=c3ccccc3=[NH+][C@H]21 +",[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][Ring1][=N],0.7265,0.801843732172,4.16478964421941 +89295,"O=C(c1cccc(NCc2ncc(-c3ccccc3)o2)c1)N1CCOCC1 +",[O][=C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1],3.4261,0.736742428138,2.1207738464534 +16830,"CCOC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 +",[C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],3.9592,0.865363610337,3.19910650880304 +82695,"Cc1ccccc1O[C@H](C)CNC(=O)NC[C@@H]1CCC[C@H](O)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1],2.61262,0.752159973377,3.15436674321492 +81035,"COc1cccc2ccc(C[NH+]3C[C@@H]4CC[C@@](O)(c5ccc(C)cn5)[C@H]4C3)nc12 +",[C][O][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=C][C][NH1+1][C][C@@H1][C][C][C@@][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C@H1][Ring1][=N][C][Ring1][S][N][=C][Ring2][Ring1][O][Ring2][Ring1][#Branch1],2.25932,0.719079285132,4.6320788835689 +220639,"CCc1cc(C(=O)N2CCO[C@@H](CC(=O)[O-])C2)sc1C +",[C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][S][C][=Ring1][P][C],0.59992,0.830946899057,3.36158278239471 +77875,"COc1ccc(-c2csc3ncnc(NCc4ccccc4)c23)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],4.979,0.529778270408,1.9953370989625 +154032,"CCCn1c(C)nn(CN2CCN(CC(F)(F)C(F)F)CC2)c1=S +",[C][C][C][N][C][Branch1][C][C][=N][N][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][Ring1][=N][C][Ring2][Ring1][Ring2][=S],2.60801,0.544287278805,2.99458878032138 +9361,"CC[C@@H](C)NC(=O)Nc1ccccc1Br +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],3.3691,0.852416087572,2.19031761561446 +88805,"Cc1cccc([C@@H](C)[S@](=O)Cc2cc(Cl)c3c(c2)OCCO3)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1],4.42952,0.782745264628,3.39025582980461 +133396,"Cc1cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2F)no1 +",[C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][C],2.86432,0.915806180019,2.868004014162 +181421,"CC1=C(C(=O)Nc2ccccc2)[C@H](c2c(C)cc(C)cc2C)NC(=O)N1 +",[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2],3.87846,0.761456375018,2.64226909884456 +182092,"C[C@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)c1cccnc1 +",[C][C@H1][Branch2][Ring1][=Branch2][NH2+1][C@@H1][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.38578,0.939361328977,3.86374317005671 +140448,"COC(=O)[C@H](C)Sc1nnc(-c2ccco2)n1-c1cccc(Cl)c1 +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.8343,0.490631230915,2.70804944957001 +222280,"CNC(=O)[C@H](C)CN(C)C(=O)CNC(=O)c1ccccc1C +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C],0.56532,0.821634510536,2.58852395092228 +101628,"COC(C[C@@](C)(O)C[C@@H]1CCCN(S(C)(=O)=O)C1)OC +",[C][O][C][Branch2][Ring1][N][C][C@@][Branch1][C][C][Branch1][C][O][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][O][C],0.8081,0.715713309695,3.6698961683995 +172996,"COc1ccc(Br)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1 +",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1],4.449,0.768311666272,1.89407336343058 +47301,"Cc1cc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)ccc1C(N)=O +",[C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Ring1][P][C][Branch1][C][N][=O],2.74622,0.87338775723,2.87204713911284 +67338,"CCN([C@@H](C)C(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1Cl +",[C][C][N][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.68622,0.807874961627,2.48877828899645 +33837,"Cc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2c(=O)[nH]n(C)c2n1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=Branch1][C][=O][NH1][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2],0.92302,0.756036499993,2.4879487390608 +32995,"C[C@H]1C[C@H](NC(=O)COc2ccccc2C#N)CN1c1ccccc1 +",[C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.72068,0.90791841104,2.88936143501925 +184388,"Cc1ccc(C(=O)N(CC2CC2)C(C)C)c(NN)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][Branch1][Ring1][N][N][=C][Ring2][Ring1][C],2.54122,0.631192840332,2.30024260868289 +59741,"NNc1ncc(Br)cc1C(F)(F)F +",[N][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],2.1485,0.599567563422,2.63876554186403 +223922,"COc1ccccc1-n1c(-c2ccc(F)cc2)coc1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][O][C][Ring1][N][=O],3.2452,0.729823364273,2.1402528512014 +190963,"Cc1cc(C)cc(Oc2ccc(NC(=O)N(C)CCC#N)cc2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][#C][=C][Ring2][Ring1][#Branch1],4.47312,0.844080456151,2.11363854451815 +110500,"O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 +",[O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.3333,0.616161585999,2.55878689883539 +96348,"O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1cccc(NC(=O)C(F)(F)F)c1 +",[O][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][/C][Ring1][=C][=C][\C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N],3.2606,0.61675399769,2.55122026861316 +188441,"O=C(C[NH+]1CC[C@H](c2cc[nH]n2)C1)N1CCCC1 +",[O][=C][Branch2][Ring1][C][C][NH1+1][C][C][C@H1][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1],-0.5957,0.783076335837,4.92138709072712 +154342,"NC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O +",[N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C][=O],1.0153,0.668817338972,3.40112468942251 +25058,"CNC(=O)Cc1ccc(NC(=O)C(=O)NCc2ccc(C)cc2)cc1 +",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2],1.53842,0.728981524531,1.83290925815466 +31562,"CNc1nc(CNc2cc(C)[nH+]c3ccc(F)cc23)cs1 +",[C][N][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][Branch1][C][C][=NH1+1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1],3.21172,0.766081968339,3.46851900504755 +114773,"C[C@@H]1CCCC[NH+]1CCNC(=O)c1nnc(C(=O)Nc2ccc(F)cc2)s1 +",[C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#C],1.1166,0.696324937397,4.03692941742389 +104842,"COc1cccc(C(=O)N[C@H](C)c2nc3ccccc3n2Cc2ccccc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],4.5842,0.505033163494,2.3191570034296 +230230,"C[C@@H]1CCCN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)CC1 +",[C][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1],3.4355,0.484645726784,2.43804876105296 +131697,"Cc1ccc(F)c(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][O],2.60252,0.685268497173,2.15468972577269 +168717,"O=C(Nc1cccc(NC2CCCC2)c1)c1ncncc1Cl +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl],3.7368,0.875552482284,2.16043080910983 +112880,"O=S(=O)([O-])c1cccc(/N=N\c2ccc3c(O)cccc3c2O)c1 +",[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Branch1][/N][=N][\C][=C][C][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][O][=C][Ring2][Ring1][Ring2],3.5705,0.542206781778,2.91553544463296 +171768,"Cc1cccc(Cn2nccc2NC(=O)COc2ccc(Br)cc2C=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=O][=C][Ring2][Ring1][#Branch2],3.83232,0.562827979252,2.26146702077908 +223135,"CCOC(=O)c1cncc(-c2sccc2C(=O)[O-])c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=C],1.3503,0.796056392888,2.79184894352452 +85631,"O=C([C@H]1SCCc2ccccc21)N1CCSc2ncccc21 +",[O][=C][Branch1][#C][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.5509,0.782323589114,3.36369861745523 +183250,"O=C([O-])c1cc(N2CC[NH2+]CC2)[nH+]c2ccccc12 +",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],-1.5992,0.747328701797,4.93175439806997 +195938,"O=C1C[C@@H](C(=O)N2CC[C@@H](Nc3ccccc3)C2)CN1CC1CC1 +",[O][=C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][N][Ring2][Ring1][Ring1][C][C][C][C][Ring1][Ring1],1.9579,0.904327864865,2.93044016002326 +50999,"CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)C(C)(C)C +",[C][C][S@][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C],1.7724,0.728014456874,4.02672241764468 +160833,"COc1cc(OC)c(NC(=O)[C@@H]2CS[C@]3(c4cccs4)CCC(=O)N23)cc1Cl +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][S][C@][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch2][Cl],3.948,0.739053694616,3.48065313785776 +87066,"COCCN(Cc1ccco1)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 +",[C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][S][Ring1][N],3.6913,0.460634124613,2.44431624159376 +179345,"CC(C)N(C[C@H](C)O)C(=O)Nc1cccc(-c2ncon2)c1 +",[C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][=C][Ring1][O],2.3597,0.885205964644,3.09115934109477 +57970,"C[C@@H](CNC(=O)NCc1cccc(C[NH+](C)C)c1)[NH+]1CCc2ccccc2C1 +",[C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring1][#Branch2][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],0.16,0.555813008149,4.5231296665822 +12284,"COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2C)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N],3.11156,0.596889428787,2.18528706675088 +202553,"CO[C@@]1(C)C[C@H](OC(=O)c2cnc3c(C)cccn3c2=O)C1(C)C +",[C][O][C@@][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O][C][Ring2][Ring1][Ring2][Branch1][C][C][C],2.36332,0.808821125205,3.681898683306 +74576,"CCc1nc(CNC(=O)NCC2(Sc3ccccc3)CC2)cs1 +",[C][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][=C][S][Ring2][Ring1][Branch1],3.8296,0.775309522819,2.72599431842838 +70585,"CNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(F)cc1 +",[C][N][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.0086,0.681129968905,2.28594049629771 +128378,"C[C@H]1CCC[C@@](C[NH3+])(N(C)CCS(C)(=O)=O)CC1 +",[C][C@H1][C][C][C][C@@][Branch1][Ring1][C][NH3+1][Branch1][#C][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][P],0.5437,0.760773436628,4.11108235560376 +91216,"COC(=O)[C@@H]1C[C@@H](C(=O)[O-])[C@@H](c2cccc(F)c2F)[NH+]1C +",[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][NH1+1][Ring1][S][C],-1.168,0.752722724908,4.91601637368863 +200670,"Cc1[nH]c2ccccc2c1CC(=O)N(Cc1cccnc1)C[C@@H]1CCCO1 +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1],3.62162,0.708918744015,2.77937878932992 +65571,"CCn1cc(CN2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][O][C][N][C][C][O][C@@H1][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][Ring1][#C][C][=N][Ring2][Ring1][Branch1],3.9224,0.750441828466,3.00616071371568 +219819,"CNC(=O)Cc1ccc(NC(=O)c2sc(C3CCCC3)nc2C)cc1 +",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2],3.64992,0.835225447722,2.21196217875519 +238196,"Cc1cc(=O)[nH]c(SCCOc2cccc(C(F)(F)F)c2)n1 +",[C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#Branch1][S][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1],3.26822,0.510677670216,2.44000582881349 +218613,"Cc1cnc2c(c1)[nH]c(=S)n2[C@H](C)Cc1ccc(C)s1 +",[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][#Branch1][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1],4.57593,0.687045459532,3.26938699817893 +176159,"CCOc1ccc(C2=NC(=O)[C@H]3SC(=S)N(C)C3=N2)cc1OCC +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C@H1][S][C][=Branch1][C][=S][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C][C],2.5014,0.748355395801,3.55339488753854 +69250,"Cn1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)n1 +",[C][N][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Branch1],2.9707,0.917912563692,2.14910797257137 +233141,"O=C([C@@H]1CN(C(=O)Cc2cccs2)c2ccccc2O1)N1CCCCC1 +",[O][=C][Branch2][Ring1][=C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C][N][C][C][C][C][C][Ring1][=Branch1],3.0973,0.823763253567,2.75498701382431 +177894,"COc1cccc(NC(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][=Branch2],4.50822,0.672732544588,1.59346022757229 +83833,"Cc1nc2ccc(C(=O)N(C3CC3)[C@@H]3CC([O-])=NC3=O)cc2nc1C +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][Branch1][C][O-1][=N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch1][C],0.90894,0.841281670407,3.57238507632677 +129431,"CNc1cc[nH+]c(N(C)Cc2ccc(C[NH+](C)C)cc2)n1 +",[C][N][C][=C][C][=NH1+1][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1],0.2183,0.818528158475,4.22072132577767 +36262,"CCN(C(=O)CNC(=O)NC1CCCCC1)c1cc(C)ccc1C +",[C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],3.28824,0.854698678783,2.20274991076384 +32329,"COc1cc(OC)c(-c2cnc(CNN(C)C)s2)cc1OC +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][N][N][Branch1][C][C][C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C],2.4021,0.790033996397,2.65605803562307 +141741,"C[C@@]12CCC[C@@H]3C(=O)C(Cl)(Cl)C(=O)N(c4ccccc41)[C@@H]32 +",[C][C@@][C][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C@@H1][Ring1][S][Ring2][Ring1][Ring2],3.2162,0.534433319494,4.09809962964489 +227859,"C[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)Nc2ccc(Cl)cc21 +",[C][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],2.9987,0.84684040245,3.01484131138876 +184142,"CCNC(=S)NN=C1CCC(C(C)(C)C)CC1 +",[C][C][N][C][=Branch1][C][=S][N][N][=C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],3.0627,0.581054511077,2.72619467548604 +117541,"CN(CCOCC1CC1)C(=O)C1(c2ccccc2)CCC1 +",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2],2.9933,0.714180146957,2.33348820974117 +32515,"COC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O +",[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O],1.22812,0.632581106309,2.42479554985936 +75370,"CCOC(=O)[C@]1([NH2+]C(C)C)CC[C@@H](n2cc[nH+]c2C)C1 +",[C][C][O][C][=Branch1][C][=O][C@][Branch1][#Branch1][NH2+1][C][Branch1][C][C][C][C][C][C@@H1][Branch1][=Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][#C],0.60932,0.818843934506,5.35125543479349 +73455,"COc1ccc(N2CCN(c3ncnc4c5cc(OC)ccc5n(C)c34)C[C@H]2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][O][C][=N][C][=N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][S][=Ring1][N][C][C@H1][Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=N],3.8538,0.486775450431,2.94122492491069 +148012,"CC(C)(C)C[C@@](C)(O)C(C)(C)C +",[C][C][Branch1][C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C],3.2197,0.633700348703,3.13350177518434 +45497,"CC[NH+](CC)c1ccc(CN2CCS(=O)(=O)[C@H](C)[C@@H]2C)cc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][=C][Ring1][P],1.2502,0.896299037246,4.65901586372167 +35552,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C[C@H]2OCCc3ccsc32)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][O][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring2][Ring1][C],0.9338,0.881837890378,4.66134206996319 +202495,"CCOc1ccccc1NC(=O)Nc1nnc(Cc2ccccc2)o1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N],3.7031,0.695188151006,2.04171825409023 +234899,"CN1C[C@H](c2cc(=O)n3nc(-c4cccc(Cl)c4)cc3[nH]2)CC1=O +",[C][N][C][C@H1][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][N][NH1][Ring1][P][C][C][Ring2][Ring1][=Branch1][=O],2.2887,0.777814434926,3.42646325047499 +217294,"CCn1nc(COc2ccc(C=O)nc2)c2ccccc21 +",[C][C][N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],2.8427,0.669925169827,2.43817729004125 +33413,"CC1CCC(C[NH3+])([C@@](C)(O)c2ccc(F)cc2)CC1 +",[C][C][C][C][C][Branch1][Ring1][C][NH3+1][Branch2][Ring1][Ring1][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],2.4716,0.866589151262,3.68746503219536 +218758,"Cl[C@@H](CNc1ccc2nnnn2n1)c1ccccc1 +",[Cl][C@@H1][Branch1][S][C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9113,0.740682974721,3.051931135323 +29628,"COc1cc(C[NH+]2CCC[C@@H](C(=O)NN)C2)ccc1OC(C)C +",[C][O][C][=C][C][Branch2][Ring1][C][C][NH1+1][C][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][C][Ring1][#Branch2][=C][C][=C][Ring1][P][O][C][Branch1][C][C][C],0.2672,0.408506500338,4.14087809681644 +164782,"CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)ccc21 +",[C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][=N],2.1017,0.483943811771,2.93003436072865 +106404,"COc1ccc(NC(C)=O)cc1NC(=O)[C@@H](C)N1CCc2cc(C)ccc21 +",[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],3.35172,0.83431737677,2.54116441737277 +241831,"Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(C(C)(C)C)cs4)nnc12)OCCO3 +",[C][C][=C][C][=C][C][=C][Branch2][Ring2][O][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][O][Ring2][Ring1][Ring1][O][C][C][O][Ring2][Ring1][O],4.44692,0.4226945727,2.82248532650414 +136392,"C[C@H](C(=O)N1CCOCC1)N1CCN(CC(=O)Nc2cc(F)cc(F)c2)CC1 +",[C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C],0.7682,0.809880547624,2.64464674021688 +127234,"FC(F)(F)c1ccc2c(n1)CCN(Cc1ccccc1)C2 +",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C],3.6587,0.817110940195,2.12414746658602 +172201,"COCCNc1ccc(C#N)c([N+](=O)[O-])c1 +",[C][O][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O],1.52478,0.466714119106,2.27936420961407 +56991,"O=C(c1ccccc1I)N1CCC[C@H]2CCCC[C@@H]21 +",[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][I][N][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],4.086,0.657906793719,2.78113879271678 +37865,"CCCc1cc(NC(=O)[C@H](C)CCC)n(C)n1 +",[C][C][C][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][N][Branch1][C][C][N][=Ring1][=C],2.7473,0.822221208974,2.84076497048567 +148541,"COC(=O)c1ccc(C(=O)NC[C@H](C)Oc2ccccc2C)s1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring2][Ring1][Ring1],3.04042,0.816109148734,2.58119019966242 +187292,"C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cccc(C#N)c1)OCCO3 +",[C][C@H1][C][=C][C][=C][Branch2][Ring2][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][C][O][Ring2][Ring1][=Branch2],4.35828,0.697600580011,3.5641672172061 +188102,"CCOc1cccc(C(=O)Nc2nc(-c3ccccc3)ns2)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][=C][Ring2][Ring1][Ring2],3.8561,0.748937270223,1.93343621384639 +236067,"CC[NH+]1CCC[C@@H]1CNC(=O)c1ccc(N2CCCCCC2)nc1 +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N],1.259,0.86396634127,3.9420826731623 +196350,"c1ccc([C@@H](NC[C@H]2C[NH+]3CCN2CC3)C2CC2)cc1 +",[C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][#C][N][C][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],0.31,0.822856243441,5.05789642775723 +224255,"COc1ccc2nc(C(=O)NCC[C@H](O)c3ccccc3)ccc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.0969,0.716416302818,2.40990046094215 +58744,"CCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2CC)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch2][C][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C][C][C][C][Ring2][Ring1][=C],3.2709,0.417014623133,2.31630032319225 +133027,"CC(C)CSCCC[NH+](C)[C@@H]1CCSC1 +",[C][C][Branch1][C][C][C][S][C][C][C][NH1+1][Branch1][C][C][C@@H1][C][C][S][C][Ring1][Branch1],1.7859,0.690058390576,4.99616144951466 +213656,"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NC[C@@H](CC(C)C)[NH+](C)C +",[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C],1.91724,0.796341551669,3.49373278016324 +238606,"CC(C)c1ccc(OCC(=O)Nc2c(F)cc(F)cc2F)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring2],4.2448,0.857347829218,1.90508263011669 +212961,"Cc1c(C#N)c(NC(=O)CSc2nccn2C)n(C2CCCC2)c1C +",[C][C][C][Branch1][Ring1][C][#N][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][#Branch1][C],3.55602,0.810457852433,2.58902793947335 +98713,"C[C@H]1C[C@@H]([NH3+])CN(c2[nH+]c3ccccc3n2C)C1 +",[C][C@H1][C][C@@H1][Branch1][C][NH3+1][C][N][Branch1][#C][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][P],0.4491,0.796445135306,4.97680413162185 +32272,"Cc1nn(C)c(Cl)c1S(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring1][P],1.45902,0.722717393115,4.41921984078243 +234534,"O=C([O-])[C@H]1CCC(=O)N(CCc2ccccc2F)[C@@H]1c1cccs1 +",[O][=C][Branch1][C][O-1][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@@H1][Ring1][S][C][=C][C][=C][S][Ring1][Branch1],2.1595,0.836304611361,3.431486667991 +114232,"Cc1cc(C#N)ccc1S(=O)(=O)NCCc1cn2cccc(C)c2n1 +",[C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#Branch2],2.34382,0.762546798545,2.5004362911217 +205952,"Cc1csc(CN2CC[C@@H](C[NH+]3CCCCC3)C2)n1 +",[C][C][=C][S][C][Branch2][Ring1][Ring2][C][N][C][C][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][C],1.34222,0.90816801763,4.21431080565267 +99165,"CNC(=O)CN(C)C(=O)c1ccc(C#N)c(C)n1 +",[C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][Ring1][=Branch2],0.0797,0.840159616386,2.40959138753038 +113797,"C[C@@H](C(=O)NCc1ccc(F)cc1)[S@@](=O)Cc1ccc(F)cc1 +",[C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.9184,0.873290753736,2.83232785643183 +196182,"C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cccc(Cl)c1 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.1888,0.912796398788,2.40440335118304 +139640,"O=C(COc1ccc(Br)cc1)N1CCOC[C@@H]1C1CC1 +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],2.4653,0.844758109121,2.65395894728246 +54520,"CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CN(C)Cc2c(C)noc2C)C1=O +",[C][C][C@@][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][=O],3.19144,0.754839140918,3.04721863774698 +131969,"C=CCO[C@H](F)C(=O)OCC +",[C][=C][C][O][C@H1][Branch1][C][F][C][=Branch1][C][=O][O][C][C],1.0477,0.453499682918,3.42787900403356 +122625,"O=C(Nc1cccnc1Cl)c1cc2ccccc2s1 +",[O][=C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.202,0.689678405869,1.96473006240564 +28079,"Cc1cccc(C[NH+](C)C[C@]2(C(=O)[O-])CCC[C@H](C)C2)n1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][NH1+1][Branch1][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2],0.35112,0.870334007804,4.71001130073242 +224491,"C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCCC1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],2.2697,0.771858974913,2.52566063235473 +49868,"Fc1cccc(C/[NH+]=C2\NC[C@@H](c3ccccc3)S2)c1 +",[F][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][/NH1+1][=C][\N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][Ring1],1.84,0.906762466762,3.68729761468107 +236801,"C=CCC[C@@H](NC(=O)C=C1CCSCC1)c1ccccc1 +",[C][=C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2635,0.602469542775,3.31343193725317 +77163,"CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(Cl)cc1 +",[C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][N][=N][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.0372,0.860005254409,2.63763645862846 +236201,"O=[N+]([O-])c1cccc(Cn2nnc(-c3ccccc3)n2)c1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][C],2.2966,0.541527009221,2.00204160277769 +131017,"CCc1nc2sc([C@H](c3cccc(OC)c3)N3CC[NH+](Cc4ccccc4)CC3)c(O)n2n1 +",[C][C][C][N][=C][S][C][Branch2][Ring2][Ring1][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][O][N][Ring2][Ring1][N][N][=Ring2][Ring1][#C],2.5575,0.43921158462,3.86113546247132 +225868,"COc1ccc(OC)c(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][P][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][=N][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2],4.6412,0.440277651831,2.13709275176325 +70569,"CCCOc1ccc(CNC(=O)c2cn(C)nc2CC)cc1 +",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][=C][Ring2][Ring1][C],2.7013,0.851378092906,2.13846504453167 +181707,"CC(C)n1cc(NC(=O)N[C@H](C)C(=O)NCc2ccco2)cn1 +",[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2],1.8834,0.761142897274,2.81046519966242 +198781,"Cc1cccc(C=O)c1OS(=O)(=O)c1ccc(Cl)cc1C#N +",[C][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N],3.1003,0.624854292251,2.5008948956483 +27550,"CC[C@H]1CCCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1 +",[C][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2],3.3068,0.852107158781,2.4792782891483 +215161,"C[C@@H](O)CC(=O)N/N=C1\C(=O)N(CC[NH+]2CCCCC2)c2ccccc21 +",[C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][/N][=C][\C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],-0.3068,0.630834746419,4.04323006558052 +55322,"CCC(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2c(C)cccc2CC)cc1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][=C][Ring2][Ring1][Branch1],4.34502,0.664076259706,2.39356909884456 +156353,"Cc1ccc2cccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2n1 +",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][Ring1][=C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][O],4.96372,0.385416778403,2.20590139081651 +222765,"O=C(Nc1ccc2[nH]ncc2c1)c1ccc([N+](=O)[O-])cc1F +",[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F],2.8625,0.568988815959,2.13313874180214 +2849,"CC1(C)CC[C@H](CNC(=O)N[C@H]2CCOC2)c2ccccc21 +",[C][C][Branch1][C][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],2.9297,0.89372796097,3.28381212745794 +42182,"C[C@@H]1C[C@H]([NH2+]CCOc2ccccc2)CS1 +",[C][C@@H1][C][C@H1][Branch1][=N][NH2+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][#C],1.5228,0.794636419058,4.17894058908456 +200860,"Cc1ccc(Br)cc1[C@H]([NH3+])c1ccc(Br)o1 +",[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],3.44432,0.870634664188,3.51091098682713 +68558,"CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(C)cc(C)c3)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],3.01324,0.92070938082,2.1277481886054 +229074,"C[C@H]1CN(c2ccc(N[C@H](C(N)=O)c3ccccc3)cc2F)C[C@@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][F][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],3.0778,0.852525665308,3.1458628178145 +93924,"C[NH+]1CCN(C(=O)Nc2cccc3ccccc23)[C@@H](c2ccccc2)C1 +",[C][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2],2.9433,0.728711582675,3.5168085142172 +166503,"Cc1cccc(C)c1-n1c(=S)[nH]c2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][NH1][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S],5.28493,0.430983784945,2.59182716332853 +32179,"CCC[NH+](CCC(C)C)CC1CC[NH2+]CC1 +",[C][C][C][NH1+1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],0.3008,0.640009699251,5.70353770011385 +43695,"COc1ccc(N[C@@H](C)[C@H](C)O)cc1Cl +",[C][O][C][=C][C][=C][Branch1][O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C][=C][Ring1][N][Cl],2.5298,0.832550162434,2.72166331764653 +39647,"O=C(CN1CCN(Cc2ccccn2)CC1)Nc1nc(-c2ccco2)cs1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2],2.5544,0.703748724338,2.23121942337648 +118871,"CN(Cc1ccc(Br)cc1)C(=O)[C@@H](O)c1ccccc1 +",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.1411,0.920569308904,2.30920320697014 +248148,"C=CCC[C@H](C)OC(=O)/C=C/c1ccco1 +",[C][=C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1],3.1907,0.413458588089,3.04300231549846 +84398,"COc1ccc(C(=O)N(C)Cc2cc(C)on2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][P],2.26382,0.84756726722,1.92505881290042 +166945,"COc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][O],2.89464,0.666676462104,2.03763940557376 +104559,"C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1cncs1 +",[C][C@@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][NH1+1][Ring1][=C][C][C][=C][N][=C][S][Ring1][Branch1],1.6036,0.899124518668,4.73100732195258 +242930,"Cc1nn(C(F)F)c(C)c1CC(=O)N[C@@H](Cc1ccccc1)C1CC1 +",[C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],3.57504,0.811816003027,2.92416032716289 +162484,"COC[C@@H](O)CN(C)C(=O)c1cc(C)n(-c2ccc(OC)cc2)n1 +",[C][O][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=Ring1][=C],1.26862,0.835182533213,2.71192118959469 +93078,"CCOc1ccccc1[C@@H]1C[C@@H]1[C@@H](C)O +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][C][O],2.5696,0.818219101772,3.10469860130198 +1186,"Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)Cc2cccc(Cl)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2],3.46012,0.74716092949,2.49713549429584 +60286,"C[NH2+][C@H](CN1CCOCC1=O)c1ccc(C)c(C)c1 +",[C][NH2+1][C@H1][Branch1][O][C][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],0.39654,0.87290437794,3.68511631052515 +11940,"N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 +",[N][#C][C][C][N][C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch2],1.53998,0.690014021987,2.6047185382327 +102096,"CC[C@H](C)Sc1ccc(NC(=O)N(C)CC[NH+](C)C)c(C)c1 +",[C][C][C@H1][Branch1][C][C][S][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P],2.49382,0.755437014842,3.71167466800181 +200823,"CCCCCN(C)C(=O)[C@@](C)(N)C(F)(F)F +",[C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F],1.9147,0.750552619943,3.13788270011384 +171536,"O=C1CCC(=O)N1C(=O)C(F)(F)F +",[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],0.2243,0.532219983444,2.73748170805078 +60259,"C[C@H](NC(=O)C(=O)Nc1ccc(N(C)C)cc1)c1ccccc1Cl +",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.2219,0.823363842486,2.36930440637791 +248484,"COc1ccc(C(=O)C2=C([O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2c2sccc2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][Ring1][=N][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][O],2.62472,0.679644355514,3.58187971698673 +139530,"C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O +",[C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O],2.7457,0.821368389399,2.31414419720589 +204942,"Cc1cc(CN(C)C(=O)c2cn(C)nc2C(C)(C)C)no1 +",[C][C][=C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring2][Ring1][Ring2],2.28622,0.871269551824,2.70569252153107 +213257,"C#CCN(CC#C)CC(=O)N[C@@H](C)C(=O)N(C)C +",[C][#C][C][N][Branch1][Ring2][C][C][#C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],-0.8523,0.653339083963,3.40325335779507 +160125,"Cc1cccc(C)c1NC(=O)CSCc1ccon1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][C][C][=C][O][N][=Ring1][Branch1],3.16334,0.898233375024,2.3135002255758 +243012,"C=CCNC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][=C][Ring1][S][F],0.7023,0.62578406874,3.01770115654828 +32777,"CN(C)/C=C(/C(=O)C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl +",[C][N][Branch1][C][C][/C][=C][Branch1][=N][/C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],3.7877,0.598024027506,2.98133929125269 +233584,"Cc1nnc(NCCCc2c(C)noc2C)s1 +",[C][C][=N][N][=C][Branch1][S][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Ring1][S],2.49606,0.827315286727,2.44268677414825 +177523,"O=C(NC[C@H]1CCN(c2ccccc2)C1)[C@H]1CC=CCC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C@H1][C][C][=C][C][C][Ring1][=Branch1],2.9854,0.853468367815,2.88011697063954 +177568,"O=C(CCSC1=[NH+]CCN1)N1CCOCC1 +",[O][=C][Branch1][O][C][C][S][C][=NH1+1][C][C][N][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1],-1.9917,0.640839125445,3.67986631495553 +32212,"Cc1cccc(C(=O)NCC(=O)NCCc2ccc(F)cc2C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],2.53124,0.854595221142,1.85398389469036 +163767,"N#Cc1ccc(NC[C@H](O)c2c(F)cccc2F)c(C(F)(F)F)c1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1],4.00078,0.796826308208,2.89202392224666 +115459,"Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C)s3)C2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][/C][=C][\S][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2],3.83124,0.768590528392,2.25998249262488 +60203,"COc1cc(C[NH+](CCO)Cc2cccnc2)c(Br)cc1O +",[C][O][C][=C][C][Branch1][P][C][NH1+1][Branch1][Ring2][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring1][O],1.1357,0.694616582117,3.92646935614582 +79150,"Cc1ccc(NC(=O)[C@@H](C)[NH+](C)CCC(C)C)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1],2.19124,0.823389928122,3.73649355591765 +142414,"C[C@H](CO)NC(=O)N[C@H](Cc1ccccc1)C1CC1 +",[C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.6877,0.736189170153,2.82132104367337 +104910,"Cc1cc(NC(=O)C[NH+](C)[C@H](C)C(=O)Nc2ccccc2C#N)no1 +",[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][O][Ring2][Ring1][Branch2],0.3351,0.716345058895,3.86457096679183 +152379,"O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 +",[O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N],3.6263,0.773158055819,2.68445083046581 +86611,"CNc1snc(C)c1-c1nnc2cc(C)ncn12 +",[C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=N][N][=C][C][=C][Branch1][C][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1],1.90634,0.766545231388,3.19624619522268 +136229,"CN(C(=O)/C=C/c1ccnc(Cl)c1)c1cccc2ncccc12 +",[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.9594,0.52257742935,2.47335236038642 +174677,"COc1cc(CC(C)=O)cc(OC)c1OC +",[C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C],1.8439,0.770286807479,1.82755491541989 +9082,"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)N1CC(C(=O)[O-])C1 +",[C][C@@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch1],-2.4605,0.605740261337,5.44953615045199 +149043,"C[C@H](c1cccc2ccccc12)N(C)CC(C)(C)C[NH3+] +",[C][C@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][NH3+1],3.1007,0.87859415232,3.23071648868842 +45165,"CC[NH+](CC(=O)N1CCC[C@H](C(C)(C)C(=O)OC)C1)C1CC1 +",[C][C][NH1+1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=N][C][C][C][Ring1][Ring1],0.4914,0.741314938974,4.43255904494723 +174465,"CCOc1cc(/C=C/C(=O)N2CCC[C@@H](CNC(C)=O)C2)cc(Cl)c1OC +",[C][C][O][C][=C][C][Branch2][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C],3.1352,0.711579724157,2.79852010968046 +206039,"CN1CCO[C@H](C(=O)NCC(C)(C)[NH+]2CCCCC2)C1 +",[C][N][C][C][O][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1],-0.7194,0.748036164937,4.40902436081629 +181483,"CC[NH+]1CCc2c(sc3c2C(O)=N[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1 +",[C][C][NH1+1][C][C][C][=C][Branch2][Ring2][Ring2][S][C][=C][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][C][/C][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2],2.3868,0.556863582296,4.86470464219911 +155887,"Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)s1)C2 +",[C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][Ring2][Ring1][Ring2],2.26292,0.920698692553,4.22921647026682 +185298,"COC(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)cc([N+](=O)[O-])c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1],2.3438,0.467040425127,1.9711006581943 +202174,"CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)nc2)cc1 +",[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S],4.15582,0.869464291226,2.19584771246464 +224986,"CCc1ncc(S(=O)(=O)N2CCCCC[C@H]2CC(C)=O)[nH]1 +",[C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][Branch1][C][C][=O][NH1][Ring2][Ring1][Ring1],1.8845,0.905087189757,3.12506021920299 +235152,"COc1ccc(CCNC(=O)N[C@H](C)c2ccc(F)c(Cl)c2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][O][C],4.0992,0.731370126542,2.39452871422917 +64015,"COC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(C(=O)c2cccs2)C2CC2)c1C +",[C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Ring2][Ring1][Branch1][C],3.35564,0.609415652438,3.09971475818522 +33550,"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3)c2)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][N],3.162,0.693871994572,2.73831123668654 +171508,"Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)c2ccccc2[N+](=O)[O-])cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][S],4.87592,0.319322575566,3.20965492845125 +79230,"CCn1cc(/C=C2/Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)c2ccccc21 +",[C][C][N][C][=C][Branch2][Ring2][=Branch2][/C][=C][/O][C][=C][Branch2][Ring1][N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][O][Ring1][=N][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C],3.6164,0.537218489231,3.46661520943489 +60482,"C[C@@H](NC(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1)c1ccccc1-n1cccn1 +",[C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1],1.2981,0.775581425898,4.11972541701861 +77980,"CCOC(=O)[C@@H]1CC(C)(C)C(=O)N1C(=O)OC(C)(C)C +",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C],2.1117,0.729339136351,3.04103968079044 +53946,"Cc1c(NC(=O)[C@H]2CN(C)CCO2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],1.17232,0.67119001882,2.76651788728982 +244425,"CC[C@@H]([NH2+]Cc1cc(F)ccc1F)c1ccc(OC)cc1 +",[C][C][C@@H1][Branch1][#C][NH2+1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.1881,0.856376841124,3.34338606553666 +118482,"CCc1c(C)nn(CCNC(=O)c2cn[nH]n2)c1C +",[C][C][C][C][Branch1][C][C][=N][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][C][=Ring1][S][C],0.61044,0.841365038874,2.60012673742873 +199065,"C[NH+](CCNS(C)(=O)=O)C1CCC(c2ccc(O)cc2)CC1 +",[C][NH1+1][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N],0.4823,0.726302280931,3.8251076386988 +102659,"C[NH+](Cc1cc(C(C)(C)C)n[nH]1)Cc1ncc[nH]1 +",[C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1],0.6452,0.757085978002,4.4723474199882 +120645,"CC[C@@H](C)c1nc(Cl)nn1-c1ccc(OC)cc1 +",[C][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][Cl][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.4428,0.83227625478,2.81007234306512 +150758,"COC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(C)n[nH]c3c2)c1C +",[C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring1][C],2.85516,0.639574439692,2.44463210468932 +31996,"C[NH2+][C@H](C)c1cc(F)ccc1O[C@H](C)C(=O)NC1CC1 +",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],1.1258,0.831545911591,3.59858112243917 +121671,"CC[C@@H](C)C1=CC(=O)CCC1 +",[C][C][C@@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1],2.7119,0.591480560515,3.28688648413966 +6949,"C=C(C)C[C@@H]([NH2+]CC)c1ccc(F)c(C)c1 +",[C][=C][Branch1][C][C][C][C@@H1][Branch1][Ring2][NH2+1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2],2.72472,0.734104129851,3.95389233338755 +240526,"O=C(Nc1ccc(O)cc1)[C@H]1CC=CC[C@H]1C(=O)[O-] +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.663,0.627988035475,3.31098896820167 +175582,"CS[C@@H](C)c1cccc(NC(=O)c2cn(C)nc2-c2ccccc2)c1 +",[C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],4.7634,0.688737417603,2.65180631142969 +129750,"CCC[NH+](C1CC1)[C@H]1CCC[C@@H]1C#N +",[C][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][#N],1.13598,0.721321064365,5.34967252634742 +242308,"Cc1ccnc(-c2n[nH]c(CO)n2)c1 +",[C][C][=C][C][=N][C][Branch1][N][C][=N][NH1][C][Branch1][Ring1][C][O][=N][Ring1][#Branch1][=C][Ring1][=N],0.66742,0.74237858002,2.59718212415368 +166233,"COc1ccc2c(c1)=C(CCNS(=O)(=O)c1cc(C)c(OC)cc1C)[C@H](C)[NH+]=2 +",[C][O][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][Branch2][Ring1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C@H1][Branch1][C][C][NH1+1][=Ring2][Ring1][#Branch1],-0.05776,0.699498328595,3.7340272988987 +175184,"CC(C)c1ccc(C(=O)NCc2cnn(C)c2N)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][Ring1][P],2.0557,0.898436143092,2.1596749562306 +191918,"COc1ccc(O[C@H](C)CNC(=O)c2cccc(-c3nnc(C)o3)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch2],3.25092,0.678624391969,2.55369117061952 +225615,"NS(=O)(=O)c1ccc(CCNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][O],2.161,0.453685726041,2.09817258472128 +67891,"C/C(=C/CCCl)c1ccc(F)cc1F +",[C][/C][=Branch1][Branch1][=C][/C][C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.997,0.646797661952,2.53147410795934 +27119,"CC(C)C(=O)N[C@@H]1CCC[NH+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1],0.15148,0.771199326127,4.14114688652427 +183960,"O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCCCC[C@H]1c1ccncc1 +",[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],4.139,0.645873287797,2.52161969171139 +58779,"Fc1ccc(Nc2ccnc(Cl)n2)cc1 +",[F][C][=C][C][=C][Branch1][=N][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring1][=C],3.0127,0.7872389237,1.95707551594166 +239772,"CC(C)[C@H]([NH2+]CC1CCC(C(=O)[O-])CC1)c1ccccc1 +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][NH2+1][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.5034,0.870967038783,3.91865620895257 +81308,"COc1cccc(CNC(=O)[C@@H](C)C2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#C],3.9898,0.551328566798,2.8241830688543 +150033,"CCc1nnc(NC(=O)C(C)(C)Nc2ccc([N+](=O)[O-])cc2)s1 +",[C][C][C][=N][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring2][Ring1][Branch1],2.8379,0.615862695204,2.46994636638043 +77472,"CC/C(=C/C(=O)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-])N(C)C +",[C][C][/C][=Branch2][Ring1][O][=C][/C][=Branch1][C][=O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O-1][N][Branch1][C][C][C],2.3266,0.563904835855,3.72907125569232 +20839,"O=C([C@H]1COc2ccccc2O1)N1CCC(Cn2ccc3cccnc32)CC1 +",[O][=C][Branch1][#C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][C][Branch1][#C][C][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][S],3.1149,0.694683599391,2.95542238573957 +1363,"NC(=O)[C@]1([NH2+]C2CC2)CC[C@H](Oc2cc(F)cc(F)c2)C1 +",[N][C][=Branch1][C][=O][C@][Branch1][#Branch1][NH2+1][C][C][C][Ring1][Ring1][C][C][C@H1][Branch1][S][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C],0.846,0.858938539121,4.3297207954021 +80627,"COc1ccc([C@H](NC(=O)N2C[C@H]3CC=CC[C@H]3C2)C2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],3.7705,0.796744732577,3.54057494690946 +157102,"COCC[NH2+]CC(=O)N[C@H]1CCC[C@H]1n1cc[nH+]c1 +",[C][O][C][C][NH2+1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=C][NH1+1][=C][Ring1][Branch1],-1.2782,0.638415464567,5.31424984166782 +8146,"COC(=O)c1sccc1NC(=O)C[NH+](C)[C@H](C)C1CC1 +",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1],0.7864,0.775746365196,4.09237599423405 +172323,"CCN1c2ccccc2C2=C([C@@H](c3cccc(F)c3)C(C#N)=C(N)O2)S1(=O)=O +",[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring1][S][S][Ring2][Ring1][Branch2][=Branch1][C][=O][=O],3.17188,0.827632904166,3.29121830788971 +71335,"COc1ccc(C(=O)OCc2nncn2C2CC2)cc1-c1ccccc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6456,0.618942757375,2.22710456638674 +211063,"CC[NH+]1CCC[C@@H](n2c([C@@H](C)Cl)nc3cnccc32)C1 +",[C][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][Cl][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Ring2][Ring1][C],1.9708,0.883146010158,4.75815432589412 +45629,"COc1cccc(C[C@]2(c3ccc(C)cc3)NC(N)=NC2=O)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch1],1.88612,0.909601234061,3.00810343560917 +45149,"[NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] +",[NH3+1][C@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C@@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.2277,0.875808157337,3.75388760930419 +245925,"Cc1cccc(C(C)(C)O)c1N +",[C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][#Branch2][N],1.80462,0.627598595382,2.21560955148228 +10016,"C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1O +",[C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],3.0361,0.664797634413,2.83748465493047 +7213,"COc1ccc(CN(C)C(=O)C[NH2+]C(C)C)cc1OC +",[C][O][C][=C][C][=C][Branch1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH2+1][C][Branch1][C][C][C][C][=C][Ring1][S][O][C],0.634,0.812153930498,2.81576451334016 +123318,"COC1CCN(c2ccc(C(F)(F)F)cc2C(N)=[NH2+])CC1 +",[C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][N][=NH2+1][C][C][Ring2][Ring1][Ring1],0.785,0.651195998688,2.81806143419735 +82310,"Cc1ccc(CN2CCN([C@H](C)C(=O)N3CCOCC3)CC2)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],1.26812,0.575396968546,2.65240028781811 +70137,"CCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1C +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S][C],4.24922,0.849788954714,1.63881289060416 +80269,"CC(C)N(CC(=O)[O-])C(=O)C[C@@H]1CCCCO1 +",[C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1],-0.0675,0.696909257161,3.33630677650573 +244166,"O=C([O-])CNC(=O)NCc1ccc(Cl)cc1 +",[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.1109,0.795721329083,2.2776806431805 +1063,"C[C@H](NC(=O)c1cc(-c2ccco2)[nH]n1)c1ccc(Cl)s1 +",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.8756,0.741071200348,2.96769438365922 +208656,"O=C(Cc1ccccc1F)NNC(=O)NCCc1ccccc1Cl +",[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.5947,0.724161348966,1.98887533792667 +206552,"COc1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][S][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1],1.4827,0.924634019692,3.2625288518693 +94083,"Cc1ccc(Nc2nn[nH]c2C(=O)NCc2cc(F)cc(F)c2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2][C],3.37334,0.641197500814,2.58403180769338 +248777,"CC(C)NC(=O)CC[NH+]1CCc2ccccc2C1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],0.5423,0.815585487184,3.90199089510132 +75041,"CC(C)(CC[NH3+])CCC(=O)NC[C@@]1(C)CCCO1 +",[C][C][Branch1][C][C][Branch1][Ring2][C][C][NH3+1][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],1.1101,0.726652569442,3.97472320648741 +143399,"CSc1ccc(Cl)c(C(=O)NCc2ccc3c(c2)=C2CCCC[C@H]2[NH+]=3)c1 +",[C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][C][C][C][C][C@H1][Ring1][=Branch1][NH1+1][=Ring1][#Branch2][=C][Ring2][Ring1][Branch2],1.799,0.793591146666,3.73720948345994 +243687,"COc1cc(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc(OC)c1Br +",[C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][Br],4.4697,0.576737385363,2.736893648142 +37476,"CCc1nc(C(=O)Nc2cc(NC(C)=O)ccc2F)n[nH]1 +",[C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F][=N][NH1][Ring2][Ring1][Ring1],1.7169,0.804318142155,2.34295449576373 +62923,"C=CCOc1ccccc1/C=C/C[NH2+]CC +",[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][NH2+1][C][C],1.8479,0.551930682946,3.33511469608412 +168568,"Nc1nc(CSc2ncc(Cl)cc2Cl)nc(Nc2ccccc2)n1 +",[N][C][=N][C][Branch1][#C][C][S][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1],4.1915,0.617322113478,2.38623882405691 +206834,"CC1(C)CCC[C@]1(O)[C@@H]1CCO[C@]2(CCSC2)C1 +",[C][C][Branch1][C][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][O][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2],3.2299,0.780631249366,4.93586581522058 +240380,"Cc1cc(NC(=O)N2CCN([C@H](C)C(F)(F)F)CC2)ccc1N(C)C +",[C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][N][Branch1][C][C][C],3.16132,0.889510038276,2.90477382489164 +90045,"CCc1cccc(N[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)c1 +",[C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1],3.8907,0.769821599733,2.25048346889319 +62842,"CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)N2CC[C@H](C)[C@H](O)C2)cc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring1][P],0.5757,0.571302320277,3.81694616068063 +218075,"O[C@@H](Cc1ccc(F)cc1)[C@@H]1CCO[C@]2(CCOC2)C1 +",[O][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],2.3148,0.924536061311,4.01298840337498 +109715,"Cc1ccn2c(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cnc2c1 +",[C][C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1],1.98392,0.783806330653,2.2357812989733 +96302,"C=CCn1nns/c1=N/CC(=O)Nc1cccc(C(F)(F)F)c1 +",[C][=C][C][N][N][=N][S][/C][Ring1][Branch1][=N][/C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.0838,0.848708537674,3.03031357105076 +193593,"C[C@@H](O)[C@H](O)C1=N[C@H]2C(=O)N=C([NH-])NC2=[NH+]C1 +",[C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=N][C@H1][C][=Branch1][C][=O][N][=C][Branch1][C][NH1-1][N][C][Ring1][Branch2][=NH1+1][C][Ring1][N],-3.4316,0.40683803173,6.08547205478295 +22577,"CCCCCNC(=O)[C@H](C)Oc1ccc(C#N)c(F)c1 +",[C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][F][=C][Ring1][=Branch2],2.77108,0.77554184991,2.4894311740031 +22590,"Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(Cc4ccccc4)CC3)=C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],2.20262,0.735827741515,2.49953796933666 +116153,"CCOC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N +",[C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][#N],2.508,0.470450247942,2.89647517980862 +163480,"Cc1ccc(CCC(=O)OC[C@@H]2CCCN2C(N)=O)o1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O][O][Ring2][Ring1][Ring1],1.60692,0.837369181141,2.89499688828882 +53191,"COc1ccc(CNC(=O)CSCc2nsnc2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][C][=N][S][N][=C][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1],2.40472,0.847709935152,2.32166977427832 +157791,"C[C@H]1CCC[NH+]([C@@H]2CCC[C@H](O)C2)C1 +",[C][C@H1][C][C][C][NH1+1][Branch1][N][C@@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][=N],0.6047,0.645516419219,5.35373674554201 +5277,"CC(=O)N[C@H](CC(=O)N(C)[C@H]1CCc2ccccc2C1)c1ccccc1 +",[C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2698,0.884709183735,2.88586099807758 +168472,"Nc1cc(F)ccc1-c1nc2cc(Cl)ccc2[nH]1 +",[N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],3.6046,0.641109481338,2.13983624047155 +107925,"C[C@@H](NC(=O)CN1CCN(c2ccc(O)cc2)CC1)c1ccccc1Cl +",[C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.045,0.835808245912,2.36203942108988 +101033,"Cc1ccc(NC(=O)c2sc(-n3nc(C)c(Cl)c3C)nc2C)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][=Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1][C],4.7766,0.685786805938,2.28816503708162 +109476,"Cn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3 +",[C][N][/C][=Branch2][Ring1][=Branch1][=N][/C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][O][C][C][O][Ring1][Branch2],2.4097,0.678715615969,2.63190025589839 +6934,"O=S(=O)(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(C(F)(F)F)cc1 +",[O][=S][=Branch1][C][=O][Branch1][#C][N][C][C@@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],-0.4336,0.804164151955,4.66000111965888 +115579,"COc1ccc(OC)c(N2C[C@H](C(=O)N(C)C)CC2=O)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring1],1.1449,0.845549457689,2.50520903952967 +28409,"Cn1ncc2c1N=C(O)C[C@H]2c1cc(Cl)ccc1F +",[C][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F],3.3362,0.854382793053,3.45402139035099 +38199,"Cc1oc(-c2cccs2)nc1C[NH+](C)CC(=O)[O-] +",[C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][O-1],-0.52388,0.821655151388,4.3352317276805 +13322,"C[C@@H]1CC[NH+](CCCN2C(=O)NC(C)(C)C2=O)[C@H](C)C1 +",[C][C@@H1][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1],0.4102,0.749742881991,4.76158603979426 +103051,"Cc1ccc(C)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],4.61564,0.44927987707,2.21847327790892 +196060,"CC[NH2+][C@@H]1CCC[C@@H]1c1cscc1Br +",[C][C][NH2+1][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][S][C][=C][Ring1][Branch1][Br],2.73,0.868854318095,4.94909847684244 +50013,"NS(=O)(=O)c1cscc1Br +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][Br],1.158,0.812813175088,3.02392617140924 +105714,"COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C)n1)[C@H](c1cccs1)N(C)C2=O +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][#Branch2][=O],4.01792,0.628882776575,3.28569016239196 +39029,"CCc1noc(CC)c1CNC(=O)Nc1cccc(-n2nnnc2C)c1 +",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N],2.40522,0.702465117644,2.6853804250146 +65843,"O=C(NO[C@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1Cl +",[O][=C][Branch1][O][N][O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],2.4362,0.680807799154,2.80392875642069 +20095,"C[C@@H](OC(=O)[C@H]1CCCc2[nH]ncc21)c1ccc(Cl)s1 +",[C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.8489,0.848392851316,3.78699704686563 +202547,"COC(=O)C1=C(NC(=O)c2ccc(OC)cc2)CCS1 +",[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][S][Ring1][S],1.9465,0.864442008872,2.30002321297385 +82781,"COc1cccc(C[NH+]2CC[C@@H](C)[C@@H](n3ccnc3)C2)c1OC(C)C +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C],2.3449,0.875381606905,4.47689573121146 +215180,"Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][=C],4.10382,0.661746544439,3.19909313321424 +186737,"CCC[NH2+][C@@H](Cc1ccccn1)c1ccc(CC)o1 +",[C][C][C][NH2+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1],2.4942,0.828958719698,3.84863900745087 +80559,"O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)N1CCOCC1 +",[O][=C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1],2.7614,0.582098524288,2.48010283843319 +65560,"Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring1][S],2.50812,0.744120848365,2.7441611505686 +150256,"CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO +",[C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N+1][Branch1][C][C][Branch1][C][C][C][C][O],2.0591,0.60307199244,3.82216344666412 +7681,"COc1ccc(Br)cc1CSc1cc(N)ccc1Cl +",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][S][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl],4.9856,0.591869595517,2.09628609882205 +33291,"CCc1nn(C)c2c1nc(CCl)n2Cc1ccc(C)cc1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][Cl][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.42772,0.677977587515,2.59668716671639 +118656,"COc1cc(OC)c(-c2cc(C(=O)[O-])c3c(-c4ccc(Cl)cc4)[nH]nc3n2)cc1OC +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring2][Ring1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][N][=C][Ring1][N][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][O][C],3.3346,0.482315583553,2.73272810678542 +190054,"CC[C@@H](CS(=O)(=O)c1ccccc1)[NH2+][C@@H](C)c1ccc2c(c1)OCO2 +",[C][C][C@@H1][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.2922,0.821921877538,3.7234982172511 +41309,"Cc1cc(C[NH+](C)Cc2nc(-c3cccnc3)no2)ccc1-n1cncn1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][NH1+1][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][N][C][=N][C][=N][Ring1][Branch1],1.23562,0.56184792679,3.72172874064443 +11995,"c1ccc2[nH]c(SC[C@@H]3CC[NH2+]C3)nc2c1 +",[C][=C][C][=C][NH1][C][Branch1][#Branch2][S][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][=N][C][Ring1][N][=C][Ring1][S],1.2383,0.794191877356,3.93274770011384 +158040,"Cc1csc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)n1 +",[C][C][=C][S][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][C][=C][Ring1][#C][Cl][=N][Ring2][Ring1][Branch2],2.66972,0.851965521752,2.98180928447157 +39915,"c1cn2c(CN3CC[C@H](C[NH+]4CCCCC4)C3)cnc2cn1 +",[C][=C][N][C][Branch2][Ring1][Ring2][C][N][C][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=C][N][=C][Ring2][Ring1][C][C][=N][Ring2][Ring1][=Branch1],0.62,0.916090619081,4.29275020432989 +197629,"COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc3cc(C)c4ccccc4n23)c1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Ring1][O][=C][Ring2][Ring1][=Branch2][C],4.28596,0.281201349098,2.99757877186886 +132229,"O=C([O-])[C@@H]1CC[C@@H](CN2C(=O)CC3(CCCC3)CC2=O)O1 +",[O][=C][Branch1][C][O-1][C@@H1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=O][O][Ring2][Ring1][C],-0.0067,0.70318188756,4.37143844169349 +216702,"Cc1cc(F)ccc1CCN1CCC([NH3+])CC1 +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1],1.38292,0.85478651499,2.77568677414825 +46394,"Cc1noc(-c2cccnc2N2CCC[C@@H](NC(=O)C(C)C)C2)n1 +",[C][C][=N][O][C][Branch2][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1],2.18102,0.928258160474,2.87944243599535 +21208,"CCC[C@H]1[C@H](C)CCC[NH+]1Cc1ncc(C)o1 +",[C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C][NH1+1][Ring1][#Branch1][C][C][=N][C][=C][Branch1][C][C][O][Ring1][=Branch1],1.96652,0.872308127091,5.07556983906389 +109704,"CC(C)[NH+](Cc1csc(-c2cnn(C)c2)n1)C1CCOCC1 +",[C][C][Branch1][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O][C][C][C][O][C][C][Ring1][=Branch1],1.5159,0.916572331457,4.14600445008414 +24524,"CCCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(OC)ccc21 +",[C][C][C][N][/C][=Branch2][Ring1][Ring2][=N][/C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][Branch2],3.3887,0.67821262578,2.90044796766862 +158493,"COc1ccccc1NC(=O)c1cc(C)n(Cc2ccccn2)c1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=N][C],3.80914,0.747638451603,1.95428720584078 +86581,"CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]1CC(=O)Nc1sccc1C#N +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N],1.13028,0.73821103663,4.39734487983531 +44289,"CCOc1ccccc1/C=C/C(=O)Oc1ccc(Br)cc1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.4666,0.435202649282,1.88715438966294 +193689,"C[NH+]1CCN(C(=O)CN2CCC[C@@H]([NH+]3CCCCCC3)C2)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][C][C@@H1][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][=Branch1],-1.7334,0.686205533163,5.01416638005852 +87469,"Cc1ccccc1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1],2.46742,0.503286081451,2.28502328085748 +249239,"Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccco2)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1],3.24052,0.647248327045,2.20766008175251 +8538,"COCCc1nc(C)c([C@H](C)[NH2+]Cc2ccccc2C)s1 +",[C][O][C][C][C][=N][C][Branch1][C][C][=C][Branch1][S][C@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][P],2.77344,0.849133381691,3.6754848921338 +162999,"CC(=O)Oc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl +",[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.171,0.654309003682,1.71443221459663 +241741,"CCc1nc(C)nc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c1Cc1ccc(Cl)cc1 +",[C][C][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.56262,0.511220869168,2.29566919597095 +15607,"Cc1ccc(NC(=O)c2noc3c2CCCCC3)c(Cl)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2],4.15762,0.814855498605,2.2332828512014 +21028,"Cc1c(CCC(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2)cnn1C +",[C][C][=C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][#C][C][=N][N][Ring2][Ring1][=Branch2][C],3.90172,0.725050264651,2.25666856538832 +206984,"CN(C)c1ncccc1N(C)C(=O)[C@H]1CC(c2c(F)cccc2F)=NO1 +",[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N],2.5818,0.838929958527,3.30781717576763 +53761,"CC(C)Cc1ccc(C(=O)C2CC[NH+](Cc3ccc(C#N)o3)CC2)cc1 +",[C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],3.02758,0.805115394623,3.57690807574225 +160374,"C[C@@H](CNc1ncccc1C#N)Oc1ccccc1 +",[C][C@@H1][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.83268,0.883607928557,2.5393240424159 +70308,"C[C@](O)(CNC(=O)Nc1ccccc1S(C)(=O)=O)c1ccc(F)cc1 +",[C][C@][Branch1][C][O][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.2584,0.757971129208,2.6399599632046 +28934,"CN(Cc1[nH+]ccn1C)C(=O)[C@@H]1CC(=O)Nc2ccccc21 +",[C][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.9236,0.929229984917,3.94327903356517 +18887,"CC[C@H](NC(=O)N1CCC[C@@H]1c1ccccc1C)C(=O)N1CCOCC1 +",[C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.47892,0.89758731178,2.95814540556199 +169295,"Fc1ccccc1C/[NH+]=C1\NCC[NH2+]C12CCCCC2 +",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/NH1+1][=C][\N][C][C][NH2+1][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1],-0.3257,0.705305674977,4.6886631948636 +126572,"COc1cccc2c(C)c(C(=O)N[C@@H](C)C(=O)N3CCOCC3)oc12 +",[C][O][C][=C][C][=C][C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],1.72692,0.918771862996,2.71925298841468 +36119,"CC(C)CC1=NN=C2CCN(C(=O)c3ccc4ncsc4c3)C[C@H]21 +",[C][C][Branch1][C][C][C][C][=N][N][=C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C@H1][Ring1][P][Ring2][Ring1][Ring2],3.6151,0.834874118112,3.56433319932409 +4420,"Cc1cc(F)ccc1/C=C1\SC(=S)N([C@H](C)[C@H]2CCCO2)C1=O +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][N][C@H1][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N][=O],3.90282,0.589973600105,3.41011920258567 +181350,"CCc1nc(C)c([C@H](C)NC[C@@H](OC)c2ccc(F)cc2)s1 +",[C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring2],4.19132,0.797046763252,3.22866451441524 +10048,"C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](C(F)(F)F)C1 +",[C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.12648,0.846073894405,3.03356041137688 +168638,"CCc1nn(C)c(CC)c1CNC(=O)[C@H]1CCO[C@H]1C +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C],1.5861,0.898121183472,3.66513879143684 +11599,"CC(C)CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1O)N2 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][P],5.2033,0.630381001801,3.36771392185856 +118762,"Cc1ccc(-c2nc(C(=O)N[C@@H](C)c3nnc4ccccn34)cs2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.65222,0.584698012983,2.72112148345994 +61168,"CC(=O)N1CCc2cc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],1.1214,0.780398296908,3.24948827647952 +24458,"O=C(c1cc(N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-])N1CCCC1 +",[O][=C][Branch2][Ring2][=Branch2][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][C][C][Ring1][Branch1],4.8245,0.413581697144,2.36028678052547 +127005,"CN(CCOCC1CC1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O +",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.6855,0.659144190813,2.88368515288999 +147267,"CN(C)C(=O)[C@@]1(C)CCCN(c2ncccn2)C1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N],1.1713,0.797936591271,3.08578526614204 +212616,"CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1 +",[C][C][C][=N][N][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][S][Ring2][Ring1][O],3.82172,0.454289866977,2.14785808391439 +27008,"O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 +",[O][=C][Branch2][Ring1][#Branch1][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.4837,0.855723965619,2.99998709438124 +237476,"CCN1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1 +",[C][C][N][C][C][N][Branch2][Ring1][=N][C][=N][C][=Branch1][C][=O][/C][=Branch1][P][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][S][C][C][Ring2][Ring1][=Branch1],2.3604,0.78802981346,2.33737284923889 +127598,"CN(CCNC(=O)c1cnc(-c2ccncc2)nc1)S(C)(=O)=O +",[C][N][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O],0.1598,0.826781356874,2.35759818643537 +20375,"O=C([C@@H]1NCCc2[nH]c[nH+]c21)N1CCSCC1 +",[O][=C][Branch1][=C][C@@H1][N][C][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][Ring1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1],-0.409,0.741910573773,4.55546134506761 +159556,"O=C(Nc1ccccc1F)O/N=C/c1ccncc1 +",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][/N][=C][/C][=C][C][=N][C][=C][Ring1][=Branch1],2.8033,0.52007301678,2.20069118128676 +106828,"COc1cc(CNC(=O)CNC(=O)C(C)(C)C)ccn1 +",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][C],0.8687,0.850763087538,2.16160297487862 +75107,"COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O +",[C][O][C][=Branch1][C][=O][C@@H1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][C@@H1][Ring1][#Branch1][C][N][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C@@H1][Ring2][Ring1][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.8918,0.489916543473,3.79061321322129 +44382,"CN(CCS(C)(=O)=O)C(=O)Nc1ccccc1F +",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.334,0.910456665987,2.07410484906884 +194265,"COc1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][O][C],2.6364,0.723289124664,3.20107414108306 +54296,"CCOCc1ccccc1CNC(=O)NCc1nccc2ccccc12 +",[C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.7707,0.662177514851,2.17386612913977 +145455,"O=C(NC[C@H]1COc2ccccc2O1)Nc1ccc2c(c1)OCO2 +",[O][=C][Branch1][P][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.3768,0.904929001168,2.58424378390179 +199697,"C[C@H]1CC(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],2.8429,0.368169660976,3.22661313101567 +122429,"O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2],4.2236,0.713329446523,2.52609173955672 +5273,"COC(=O)C[C@H](NC(=O)Nc1cc(F)ccc1F)c1ccc(OC)cc1 +",[C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.3993,0.755212324878,2.43043256038302 +247074,"Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3O)SC2=S)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][C][Ring1][=C][=S][C][=C][Ring2][Ring1][#Branch2],3.93062,0.570080797046,2.13925490920644 +198453,"Cc1cccc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][N][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],2.64132,0.674978444347,2.57990778126389 +132743,"Cc1ccc2ncc(C(=O)N3C[C@@H]4OCCN(C)[C@@H]4C3)n2c1 +",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][N][Ring1][P][C][=Ring2][Ring1][Branch1],0.79772,0.794215052534,3.55205828130409 +43455,"O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 +",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S],2.7958,0.712438244628,2.49491009784614 +21704,"COc1ccc(C=O)cc1OCC(=O)NC1CCC(C)CC1 +",[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],2.5814,0.818479324444,2.04435586339023 +197609,"CC(C)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc2ccncc2cn1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2],2.9691,0.738387003045,2.96049551792715 +222563,"CC(=O)c1ccnc(Oc2cccc(Br)c2)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][=C],3.839,0.781485482574,1.97750504337902 +185355,"COc1cc(C)ccc1NC(=O)c1cccc(OCc2cscn2)c1 +",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=N],4.29142,0.687722632721,2.03389162079203 +91081,"C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3cccc(-c4ccccn4)c3)CC2)C1 +",[C][C@@H1][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O],2.802,0.882767273174,3.63481568124806 +171196,"CN1CC(=O)N(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)C1=O +",[C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=O],-1.3728,0.736872736929,4.18559362746626 +186701,"COCCNC(=O)c1ccc(C[NH+]2CCCC2)cc1 +",[C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N],0.2415,0.739743371289,3.29652614632172 +110340,"CC[NH2+]C[C@H](Cc1cccc(F)c1F)c1cccc(C)c1 +",[C][C][NH2+1][C][C@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.18282,0.829059761624,3.43126689995648 +96351,"c1cc([C@@H]2C[C@H]2C[NH2+]C2CC2)ccc1C1CC1 +",[C][=C][C][Branch1][=N][C@@H1][C][C@H1][Ring1][Ring1][C][NH2+1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=C][C][C][C][Ring1][Ring1],2.3933,0.797038642626,4.0020451480301 +149742,"C[C@H](NC(=O)N[C@H](C)C[C@@H](O)c1ccco1)c1ccc(Cl)s1 +",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.8669,0.721745435904,3.51894942336343 +133521,"Cc1noc(C)c1C(=O)O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],5.50044,0.502132869311,2.78608804149008 +26278,"C[C@@H](Nc1ncc(Br)cn1)c1cc2ccccc2o1 +",[C][C@@H1][Branch1][=N][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],4.1584,0.757215422937,2.74562166479352 +159369,"Cc1ccnc(NNC(=O)[C@H]2CCOc3ccccc32)c1 +",[C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],2.39942,0.849337649791,2.86357039879163 +157537,"C[C@H]1CC[C@@H]([NH+]2CCC[C@H](Cn3ccnn3)C2)C1 +",[C][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][N][C][Ring1][P],0.7616,0.872627797259,5.19340350166182 +170133,"CCN(Cc1cccs1)C(=O)NCC(C)(C)[NH+](C)C +",[C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C],1.2027,0.819018242792,3.38238740506298 +49617,"C[C@@H](C(=O)Nc1cccc(Cl)c1)[C@@H]1Sc2ccccc2NC1=O +",[C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],4.0276,0.850123022075,3.02027168779277 +80483,"CCCCCN(C)S(N)(=O)=O +",[C][C][C][C][C][N][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O],0.3119,0.633174455265,2.44498989673679 +132190,"O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring2][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2388,0.68371741828,1.94734523697036 +16645,"CC1(C)[C@@H]([NH2+]Cc2cccnc2N2CCC[C@H](C(N)=O)C2)[C@@]2(C)CC[C@@H]1C2 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C@@][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][=Branch2][C][Ring1][=Branch1],2.0615,0.835511522596,5.11938329219042 +93311,"CCOc1ccccc1OCCOc1ccccc1C#N +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],3.41478,0.715774253043,1.78346984994037 +124833,"CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],2.4258,0.874592144699,4.06986814724613 +141798,"Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(C)(C)C +",[C][C][N][=C][S][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C],5.03752,0.662626402603,3.22526668457924 +225808,"Clc1ccccc1C[NH2+][C@@H]1CCO[C@@]2(CCOC2)C1 +",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C@@H1][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2],1.7415,0.923503803868,4.74971660889088 +105617,"ON(/C(=N\c1ccccc1)c1ccccc1Cl)c1ccccc1 +",[O][N][Branch2][Ring1][=Branch1][/C][=Branch1][#Branch2][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],5.3141,0.388664823392,2.25391681086132 +71142,"C/[N+]([O-])=C\c1cccc(Br)c1 +",[C][/N+1][Branch1][C][O-1][=C][\C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],2.0081,0.305177260139,2.62915725937415 +60470,"CCC[C@@H]1CNc2c(C)[nH+]n(C)c2N1 +",[C][C][C][C@@H1][C][N][C][C][Branch1][C][C][=NH1+1][N][Branch1][C][C][C][=Ring1][#Branch1][N][Ring1][O],1.15372,0.752645035942,4.81648306489552 +187485,"O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)c1cccc(CN2C(=O)CNC2=O)c1 +",[O][=C][Branch1][#C][N][C][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=C],2.2945,0.770048015971,4.03123798399114 +178012,"Cc1cccc(NC(=O)c2cc3ccccc3o/c2=[NH+]\c2ccc3c(c2)OCCO3)n1 +",[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][Ring1][#Branch2][=NH1+1][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][=C],2.47272,0.537460855999,3.11686887689065 +132592,"O=C([O-])c1cc(SCCn2cccn2)cs1 +",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][O][S][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][S][Ring1][=N],1.1004,0.75856554063,3.29935850879315 +36327,"C/C(Nc1ccc(C(=O)[O-])c(O)c1)=C1/C(=O)O[C@H](C)C1=O +",[C][/C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][=O],-0.044,0.468903408888,3.57442938365922 +182034,"Cn1c(SCc2noc(-c3ccccc3)n2)nc2ccsc2c1=O +",[C][N][C][Branch2][Ring1][Ring2][S][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][=Branch1][=O],3.3373,0.404827797218,2.38641016662738 +145936,"Cc1ccc(C)c([N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1],3.74484,0.614310821431,3.14167616031583 +205281,"CC[C@H](C)NC(=O)CN1CCN(C(=O)c2ccncc2Cl)CC1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C],1.4075,0.890407046725,2.51439116120089 +174451,"O=c1cc(CSc2cccc(Br)c2)nc2ccccn12 +",[O][=C][C][=C][Branch1][=C][C][S][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring2][Ring1][Ring1][Ring1][=Branch1],3.7493,0.65738303597,2.22611553013945 +77907,"Cc1ccc2cccc(NC(=O)C(=O)NC[C@@H](C)C#N)c2n1 +",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][#N][C][Ring1][P][=N][Ring2][Ring1][Branch1],1.7576,0.849893279235,2.76612201448695 +98561,"C[C@@H]([NH2+][C@@H]1CCCc2sccc21)[C@H](OC1CCOCC1)c1ccccc1 +",[C][C@@H1][Branch1][#C][NH2+1][C@@H1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C@H1][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0143,0.801675776011,4.14733093599768 +37190,"Cc1cccc(NC(=S)NNC(=O)[C@@H](C)NC(=O)c2ccccc2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C],2.43954,0.490781894802,2.41005948345994 +43372,"CCN(C(=O)[C@H](C)[S@@](=O)Cc1ccc(F)cc1F)c1ccccc1 +",[C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6551,0.775351406976,3.16887412171375 +79107,"O=C(CSc1nncs1)NC1CC[NH+](CC2CCCCC2)CC1 +",[O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N],1.374,0.765130464591,3.67137280464804 +69141,"COc1ccccc1CNC(=O)N[C@H]1CCCOc2ccccc21 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],3.4083,0.886834564149,2.41554444633795 +139209,"CCN(C(=O)c1cc(S(=O)(=O)N(C)C)c(C)o1)c1cc(C)ccc1C +",[C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][O][Ring1][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],3.12186,0.806483292409,2.46636312428853 +148559,"C[C@@H]1CCc2c(sc3ncnc(NCCC4[NH+]=c5ccccc5=[NH+]4)c23)C1 +",[C][C@@H1][C][C][C][=C][Branch2][Ring1][S][S][C][=N][C][=N][C][Branch1][P][N][C][C][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2],-0.9416,0.586669592731,4.28031857436903 +56499,"C#CC[C@@H](C)OC(=O)c1cc(C)oc1C +",[C][#C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C],2.46504,0.562653200798,3.14194426664635 +36319,"COCCOc1ccccc1CN1CCNC(=O)C[C@@H]1c1ccccc1 +",[C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.775,0.772553491225,2.64262183163808 +25319,"COC(=O)[C@@H]1CN(C(=O)c2ccc(Br)s2)C[C@H]1C +",[C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C@H1][Ring1][=N][C],2.3917,0.781869945376,3.18987436894755 +195906,"CC(C)N(C[C@@H]1CCC(=O)N1)C(=O)c1cc(Cl)c[nH]c1=O +",[C][C][Branch1][C][C][N][Branch1][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch1][=O],1.1575,0.886082853994,3.21479284519768 +91551,"Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccn3)nn2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][#C][N][=Ring2][Ring1][Branch1],1.92644,0.802022718014,2.25814973081313 +194748,"C[C@@H](CCc1ccccc1)NC(=O)c1cc2ccccc2[nH]1 +",[C][C@@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],3.919,0.710753828682,2.27260671656765 +166378,"C[S@@](=O)c1ccc(C(=O)N(Cc2ccco2)CC(F)(F)F)cc1 +",[C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2],3.2217,0.823097681277,2.93051537136572 +129148,"C[C@@H](NC(=S)NNC(=O)c1ccc2c(c1)CCCC2)C1CC1 +",[C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1],2.4728,0.591631033518,2.72916116756021 +163941,"CCOC[C@H]1CCCN(C(=O)c2csc(COC)n2)C1 +",[C][C][O][C][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring2][C][O][C][=N][Ring1][Branch2][C][Ring1][S],2.1782,0.810072929898,2.83772655861849 +243823,"NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 +",[N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1],1.7568,0.701568497234,2.35663025347126 +220496,"CS(=O)(=O)N1CCCn2nc(CNc3ncccn3)cc2C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][C],0.4505,0.896731287013,2.7168794011428 +225766,"CC[C@H](CSC)N(C)C(=O)c1cccc(C)c1F +",[C][C][C@H1][Branch1][Ring2][C][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F],3.34772,0.801605300339,3.04368580460358 +84218,"COc1ccc([C@@H](O)[C@H](C)[NH2+][C@H](C)CC(=O)N2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],0.3179,0.768516545466,3.79765157499062 +31086,"C[C@@H]1CCCC[C@H]1NC(=O)CN1CCO[C@H](CC(=O)[O-])C1 +",[C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2],-0.4779,0.770090970762,3.60312981442213 +75040,"CC(C)N(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1 +",[C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.8143,0.639850988234,2.37778437511855 +103507,"CN(C)c1cccc(CNC(=O)NC2CC[NH+](C[C@H]3CCOC3)CC2)c1 +",[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1],0.6356,0.70959405349,3.86489502192148 +227053,"Cc1ccc(C[NH+](CC(=O)NCC(=O)N2CCCC2)C(C)C)s1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][C][NH1+1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1],0.58842,0.778947825044,3.74474524773935 +93556,"COC(=O)NCCOC(=O)c1ccc(C(F)(F)F)nc1 +",[C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2],1.6132,0.67947889456,2.21893118000682 +125609,"CCCO[C@@H]1CCC[NH+](CC2(CS)CCCCC2)C1 +",[C][C][C][O][C@@H1][C][C][C][NH1+1][Branch1][=C][C][C][Branch1][Ring1][C][S][C][C][C][C][C][Ring1][Branch2][C][Ring1][#C],2.3406,0.716035832613,4.74067417733216 +91738,"CC(=O)Nc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NCc4ccccc4F)cc3C2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.2974,0.534487271307,2.2527476292229 +103409,"[NH3+]C[C@H]1CCCC[C@H]1N1C(=O)CCCC1=O +",[NH3+1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O],0.3262,0.703793514295,3.76986405880633 +176641,"CCOc1ccccc1C(=O)N[C@@H](C)c1ccccc1Br +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],4.3388,0.836523717551,2.17374982042584 +98349,"CC[C@@H](OC(=O)c1ccc(F)nc1)c1cccc([N+](=O)[O-])c1 +",[C][C][C@@H1][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.437,0.357942732629,2.76313260717295 +55295,"CCOc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1],2.7687,0.654428736374,3.33706022022432 +51548,"CN(C)c1ccccc1NC(=O)NC[C@@H](O)c1c(F)cccc1F +",[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],2.8859,0.780882344807,2.66518412665763 +6493,"C#CCOC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 +",[C][#C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],2.4169,0.622718041557,2.21429067279636 +185609,"COc1ccc(CCCC(=O)N2C[C@@H](C(N)=O)CC[C@H]2C)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1][F],2.2694,0.867747365252,2.91616503080466 +193822,"O=C(C1=C([O-])C(=O)N(CC[NH+]2CCCCC2)[C@@H]1c1cccnc1)C1CC1 +",[O][=C][Branch2][Ring2][C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],-0.3728,0.782801289588,4.42003817368863 +210402,"CN(C)C(=O)[C@H]([NH3+])Cc1ccccc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.0722,0.738981009445,3.04867313029571 +226788,"CCn1nc(C(=O)N[C@@H](c2cccs2)C(C)C)c2ccccc2c1=O +",[C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O],3.605,0.741162515517,2.6888310103927 +80928,"CC(C)S(=O)(=O)Cc1ccc(NC(=O)N2CCC(Cc3[nH+]ccn3C)CC2)cc1 +",[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],2.649,0.778228171401,3.2386238958802 +221610,"COc1ccc(CNC(=O)C(=O)Nc2ccc(C(C)C)cc2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][O][C],3.0821,0.770548414594,1.82265833561751 +82716,"Cc1sc(N2CCCCC2)[s+]c1SCC(=O)[O-] +",[C][C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=S+1][C][=Ring1][O][S][C][C][=Branch1][C][=O][O-1],2.23142,0.631195920968,4.04584927414825 +107764,"COc1ccc([C@H](C)[NH2+][C@@H]2CCN(C(C)=O)C2)c(OCc2ccccc2)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][NH2+1][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],2.5194,0.814754502328,3.54306048635496 +118723,"CO[C@H](C)c1noc(CC[C@@H](C)CC[NH3+])n1 +",[C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch1][#Branch2][C][C][C@@H1][Branch1][C][C][C][C][NH3+1][=N][Ring1][N],0.9777,0.765199185317,4.25824818468045 +248212,"CC[NH+](CC)C[C@H]1CCN(C(=O)c2ccc(Br)c(F)c2)C1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C],1.975,0.860146679056,3.69263077623216 +75377,"Cc1ccccc1C1(CNC(=O)NCCc2ccccn2)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S],2.96352,0.853480594961,2.22179291982698 +71485,"C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCO[C@@H](c2ccc(F)cc2)C1 +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],1.6129,0.93208745071,3.99678263493965 +191061,"Cc1[nH]ncc1C(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)no1 +",[C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N],2.91252,0.759264691298,2.7512551515855 +194572,"Cc1ccc(N2CCC[C@@H]([NH+]3CCC(CN4CCOCC4)CC3)C2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][NH1+1][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2],1.11752,0.871813882079,3.78136710481191 +242576,"CC[C@@H](C)CN(CC)[C@@H](C[NH3+])c1cccc(Cl)c1Cl +",[C][C][C@@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],3.6444,0.797327034865,3.7924285993807 +212680,"CN(C(=O)c1ccc(-n2cncn2)cc1)c1cc(Cl)cc(Cl)c1 +",[C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],3.8507,0.700249930481,2.23459657770756 +76572,"C[C@H](NC(=O)CCc1ncc(-c2c(F)cccc2F)o1)C1CC1 +",[C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][Ring1][=N][C][C][C][Ring1][Ring1],3.4671,0.867334307694,2.82159620927781 +77972,"NC(=O)[C@H]1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c2ccccc21 +",[N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],0.7623,0.649353697419,2.97570371422917 +164629,"Cc1n[nH]cc1CNC1(c2ccc(F)cc2F)CCOCC1 +",[C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C],2.79182,0.90740059458,3.16032335718676 +182474,"Nc1nc(C[NH+]2CCCCCCC2)nc2ccccc12 +",[N][C][=N][C][Branch1][N][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],1.561,0.879290247621,3.45479793359222 +140312,"O=C(CS(=O)(=O)Cc1cccc(Br)c1)N[C@H](c1ccccc1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.4088,0.526337572154,2.58008375229049 +105773,"N#CCCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 +",[N][#C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][O][C][NH2+1][Ring1][=Branch1],-2.28712,0.457249870766,4.87609610269759 +59700,"CC(C)(C)C1=C[C@@H]([C@H]2CC(=O)NC[C@H]3N=C4C=CC=CN4[C@H]23)N=N1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C@@H1][Branch2][Ring1][Branch2][C@H1][C][C][=Branch1][C][=O][N][C][C@H1][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C@H1][Ring1][#C][Ring1][=Branch2][N][=N][Ring2][Ring1][Ring2],2.4217,0.804178546209,5.28445461994849 +115764,"Cc1cc(C[NH+]2CC[C@@H](OCCCc3ccccc3)C2)on1 +",[C][C][C][=C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][C@@H1][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][O][N][=Ring2][Ring1][Branch1],1.78962,0.79834219986,4.07392178088144 +236337,"CCCCn1nc(C)c2c(C(=O)N[C@@H](C)c3cnn(C)c3C)cc(C3CC3)nc21 +",[C][C][C][C][N][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],3.95014,0.635663156902,3.07929914628674 +162924,"Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OCCC(C)C)c2)nc1 +",[C][C][=C][C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@@H1][Ring1][S][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][=C][Ring1][N][N][=C][Ring2][Ring2][C],5.81022,0.348217112576,2.9872059448975 +138794,"O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H]1CSC[C@@H]1O +",[O][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][Ring1][=C][=S][N][C@@H1][C][S][C][C@@H1][Ring1][Branch1][O],2.0095,0.572505417931,3.44579274415453 +179763,"Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)C[C@H](C)C1)[C@@H]2c1ccccc1[N+](=O)[O-] +",[C][C][=N][N][C][=Branch1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],5.03472,0.459517129869,3.53087456678067 +201446,"COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][NH1][Ring1][=N][C][C][Ring2][Ring1][Branch1],3.66454,0.718666427148,2.17558725701705 +204592,"CCN1CC2(CCC1=O)CC[NH+](Cc1nc(C(F)(F)F)no1)CC2 +",[C][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],0.8958,0.895762402744,4.49820269465679 +98069,"N#CCC[C@H](C#N)CN1CCc2c(cccc2N2CCOC2=O)C1 +",[N][#C][C][C][C@H1][Branch1][Ring1][C][#N][C][N][C][C][C][=C][Branch1][#C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Ring1][Branch1][=O][C][Ring1][S],2.44486,0.830532653115,3.39665025618028 +31210,"CS[C@H](CO)[C@H](C)NC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1 +",[C][S][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],2.6162,0.704324845673,3.56479605933404 +78932,"CCn1c(C(=O)NC(C)(C)c2ncc(C)s2)cc2ccccc21 +",[C][C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],4.09122,0.755009416643,2.66385347489691 +13910,"Cc1n[nH]c(C)c1CCC(=O)N(C)Cc1csc2ccccc12 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.83244,0.749840653305,2.44990853037028 +60059,"Cc1ccc([C@H]([NH3+])c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][Branch1][C][NH3+1][C][=N][NH1][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring1][P][C][=C][Ring2][Ring1][=Branch2],3.32092,0.726744366939,3.19490495237459 +151492,"NC(=O)N1CCC([NH+]2CCC[C@@H]2c2cccc3c2OCCO3)CC1 +",[N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],0.7207,0.852900848265,4.4059604753601 +128954,"O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCOC[C@@H]1CCO +",[O][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][O],1.4716,0.677409941729,2.92448196986612 +153449,"Cc1cc(CNC(=O)c2n[nH]c(C(C)C)n2)cc(C)c1F +",[C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][F],2.61404,0.906256072309,2.67446224391395 +191806,"C[C@H]1SCCC[C@@]1(C[NH3+])N1CC[NH+](CC2CC2)CC1 +",[C][C@H1][S][C][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][NH3+1][N][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2],-0.5069,0.758902602638,5.78152965518764 +154084,"O=C(c1ccc(-c2nnco2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.3236,0.510137962824,2.78041326352661 +60821,"O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1Oc1ccccc1 +",[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7571,0.557566623499,1.94833682343586 +161566,"C[C@@H]1C[NH2+][C@H](c2cc(F)cc(F)c2)CS1 +",[C][C@@H1][C][NH2+1][C@H1][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][S][Ring1][=C],1.7046,0.782784444214,4.60587463632784 +216795,"Fc1cc(NC(=S)NC2CC2)ccc1N1CCCC1 +",[F][C][=C][C][Branch1][N][N][C][=Branch1][C][=S][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][N][C][C][C][C][Ring1][Branch1],2.8747,0.825619864514,1.98625919993477 +202193,"Cc1cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2[O-])c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 +",[C][C][=C][C][Branch2][Ring1][O][/C][=C][\C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][=C][Ring1][=C][O-1][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],2.00864,0.532095378105,3.40196665824681 +58683,"CS(=O)(=O)c1cccc(NCCc2ccc(F)cc2)c1[N+](=O)[O-] +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],2.792,0.642076042129,2.19784526747933 +187072,"CC[NH+](CC)CCN1C(N)=[NH+]C[C@@]12CC[C@H](C)[C@H](C)C2 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][Branch1][C][N][=NH1+1][C][C@@][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],-1.1831,0.626428139047,6.26961745570196 +242620,"COc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c([O-])n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][N][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][C][O-1][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C],3.0347,0.56472504384,2.66161633296666 +182546,"C[C@@H](c1ccccc1)N(C)C(=O)CC1(O)CCCCC1 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1],3.2913,0.899969577346,2.68897848169541 +126543,"CC1(C)NC(=O)N(CC[NH+]2CCC(C(=O)N3CCCC3)CC2)C1=O +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][NH1+1][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1][=O],-0.7659,0.692206233238,3.61563004853652 +30307,"Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1-c1ccc(C(C)C)cc1 +",[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],4.97022,0.657522104102,2.15074640580152 +112736,"O=C(CSc1nnnn1Cc1cccs1)c1c[nH]c(C(=O)N2CCCC2)c1 +",[O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][NH1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N],2.322,0.481854096572,2.60954660448651 +132204,"CN1C[C@H](C(=O)N2CCNC(=O)C2)CC1=O +",[C][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=C][=O],-1.5769,0.620609081952,2.94543721060336 +230977,"O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)[C@@H]1COc2ccccc21 +",[O][=C][Branch2][Ring1][P][N][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.3711,0.7906364313,3.14277412424627 +138465,"CC(C)(C)C[C@@H]1CCCN1C(=O)NCc1ccc(CN2CCCC2=O)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N],3.9192,0.824371902198,2.78242842546993 +133722,"Cc1cccnc1[C@@H]([NH2+][C@@H](C)c1ccc(F)cn1)C(C)C +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][P][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Branch1][C][C][C],2.94582,0.910412884508,4.04223167073367 +98390,"Cc1ccccc1CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C],3.4511,0.832527708014,2.34630998550666 +2556,"CC[C@H](C)[C@H](NC(=O)N1CCCCC1)C(=O)[O-] +",[C][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.3465,0.78877947856,3.22626892115139 +141082,"COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3sccc3C)C2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][Cl],4.98962,0.685698116338,2.65206582492964 +134701,"Nc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc(F)cc1 +",[N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.9611,0.754858611178,1.98464618191644 +125670,"CC(=O)Nc1ccc(C)c(NC(=O)Cc2ccc[nH]2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][S],2.46272,0.798300300683,2.11912321297386 +109364,"C#CCn1/c(=N/C(=O)CCC)sc2cc(OC)c(OC)cc21 +",[C][#C][C][N][/C][=Branch1][=Branch2][=N][/C][=Branch1][C][=O][C][C][C][S][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1],2.5806,0.794376935642,2.61809006588789 +182329,"O=C(c1cc(Br)ccc1Cl)N1CCC(Cn2cc[nH+]c2)CC1 +",[O][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][=Branch2][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][N],3.2705,0.788230666078,3.17270137916478 +20919,"Cc1ccc(NC(=O)CSCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][C][Ring1][O][=N][Ring1][S][C][=C][Ring2][Ring1][N],4.37902,0.603804348058,2.49523854789485 +105204,"CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C[C@]23C=C[C@H]1O3 +",[C][C][O][C][=Branch1][C][=O][C@@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C@][Ring1][=N][C][=C][C@H1][Ring1][P][O][Ring1][Branch1],2.1895,0.630179293397,4.71167949844366 +100866,"COc1cc([C@H](C)[C@@H](C)Br)ccc1Cl +",[C][O][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][Br][=C][C][=C][Ring1][O][Cl],4.2355,0.720997867965,2.94018901738298 +70439,"O=S(=O)(NCCCn1ccnc1)c1cnn(-c2ccccc2)c1 +",[O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O],1.4374,0.671001656257,2.31259350431712 +97490,"C[C@@H]1[NH2+]CC[C@H]1C(=O)N1CCC[C@@H]1c1ccncc1 +",[C][C@@H1][NH2+1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],0.7169,0.866179956966,4.21636389655204 +230046,"C[C@H](C[NH3+])Sc1ccncc1 +",[C][C@H1][Branch1][Ring1][C][NH3+1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],0.8041,0.691050708337,3.77748653376746 +220671,"CCS(=O)(=O)CCN(C)C(=O)/C=C/c1nc2ccccc2o1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.7341,0.762511683163,2.63091024243266 +121160,"Cc1cccc(C(N)=O)c1NCc1cn2cccc(C)c2[nH+]1 +",[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2],2.08124,0.776405139738,3.3914548708344 +53615,"CCCN(C)c1c(C[NH2+]CC)c(C)nn1C +",[C][C][C][N][Branch1][C][C][C][=C][Branch1][Branch1][C][NH2+1][C][C][C][Branch1][C][C][=N][N][Ring1][#Branch2][C],0.65802,0.785946288056,3.70903792078661 +193339,"[O-]c1nc(SCC2[NH+]=c3ccccc3=[NH+]2)nc2nc[nH]c12 +",[O-1][C][=N][C][Branch1][S][S][C][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][=N][C][N][=C][NH1][C][Ring2][Ring1][Ring2][=Ring1][Branch1],-4.0411,0.330788526994,4.72483741695822 +144828,"O=C1N[C@@H](O)c2cc(Br)ccc21 +",[O][=C][N][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O],1.1834,0.708678940563,3.05278589106845 +221552,"C[C@H](NC(=O)NCC1CC[NH+](C)CC1)c1cccc(-n2ccnc2)c1 +",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O],1.1572,0.773069074984,3.79246007632677 +154490,"O=C(NC[C@@H](O)COc1ccc(F)cc1)NC[C@H]1Cc2ccccc2O1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.8683,0.708799496736,2.86704784215242 +176805,"COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][N][=N][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],2.30152,0.486069094752,2.94883546247132 +128213,"CC[NH2+][C@H](c1ccc(SC)cc1)c1ccc(OC)c(Br)c1 +",[C][C][NH2+1][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2],3.8523,0.760259165774,3.46049167179481 +115239,"CCNS(=O)(=O)[C@H]1CC[NH+](CC(=O)Nc2cc(C)on2)C1 +",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][NH1+1][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][#C],-1.48198,0.628093391403,4.60078312961961 +142156,"O=C(CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1 +",[O][=C][Branch2][Ring1][O][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N],1.2661,0.630574388122,3.50258498170209 +193461,"COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc5c(c4)OCCO5)ccc3n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C],3.9069,0.432882704933,2.43738989296877 +135434,"C[C@H](OC(=O)c1ccc(Br)cc1F)[C@H]1CCOC1 +",[C][C@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C@H1][C][C][O][C][Ring1][Branch1],3.17,0.792040369267,3.13245685560376 +8957,"C[C@H](O)[C@@H](C)SCC(=O)Nc1ccc(OC(F)(F)F)cc1 +",[C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],3.0262,0.83551698963,3.00355272037368 +21660,"[NH3+]C[C@H]1CCC[C@@H]1NC(=O)C[C@H]1CCCCO1 +",[NH3+1][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1],0.4724,0.766722531594,3.88310663262747 +222489,"CCCCCN(Cc1ccc(Cl)cc1)S(C)(=O)=O +",[C][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],3.2918,0.71003563883,1.90318402881766 +151945,"C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1 +",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2],1.7889,0.77773957754,2.44518789883825 +174193,"Cc1ccc(OCc2nc(CC(=O)N3C[C@@H](C)CC[C@@H]3C)cs2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][S][Ring1][S][C][=C][Ring2][Ring1][Branch2],4.22002,0.771492303296,2.97944101248404 +175910,"C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc(O)cc1 +",[C][/C][=Branch2][Ring1][C][=N][\N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],3.1365,0.500884255552,2.04372348769913 +116551,"Cc1n[nH]c(-c2ccc(C(=O)NCC(=O)N3CCCC3)cc2)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1],1.13232,0.896441839087,2.29954746528153 +55827,"CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1cn2ccccc2n1 +",[C][C][Branch1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2],3.101,0.633625728377,2.63016786972029 +107721,"CC(C)c1ccc(CNc2cnn(-c3ccccc3S(C)(=O)=O)c2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][=N][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][#C][C][=C][Ring2][Ring1][#Branch1],4.0113,0.68757909454,2.24390767702952 +105336,"Cc1cscc1-c1noc(-c2cc(Cl)cc(Cl)c2N)n1 +",[C][C][=C][S][C][=C][Ring1][Branch1][C][=N][O][C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=N][Ring1][=C],4.66252,0.664705305493,2.7426748613255 +4604,"COc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Branch1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#C],3.32724,0.46204257392,2.37119241016239 +43607,"CC[NH+]1CCN([C@H](C)CNC(=O)c2ccc(F)cc2Br)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][C][Ring2][Ring1][Ring2],0.9269,0.817928870349,3.8791575756471 +199772,"C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc(OC(F)F)c2)C1 +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1],2.9214,0.828862405476,2.8818430006626 +68583,"Cc1nc([C@@H]2CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)ncc1C(N)=O +",[C][C][=N][C][Branch2][Ring2][Branch1][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][Ring2][Ring1][Ring2][=N][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][N][=O],2.60162,0.80429474151,3.16733583668922 +94876,"O=C(CCc1csc2nc(-c3ccccc3)cn12)Nc1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][=Branch2][C][C][C][=C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5.2875,0.492362910895,2.11432584573896 +214527,"NC(=O)COc1cccc([C@@H]2CC(=O)N[C@@H]3[C@H]2C([O-])=Nc2nc4ccccc4n23)c1 +",[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][C][C][=Branch1][C][=O][N][C@@H1][C@H1][Ring1][#Branch1][C][Branch1][C][O-1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=C][=C][Ring2][Ring1][=Branch2],0.7228,0.672074779032,4.07832865400446 +212286,"Cc1cccc2c(CCNC(=O)N[C@@H](CO)c3ccccc3F)c[nH]c12 +",[C][C][=C][C][=C][C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][NH1][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],3.19072,0.539957710871,2.79037767472813 +130258,"C[C@@H]1CCc2c(sc3nc(CN(C)CCS(C)(=O)=O)nc(N)c23)C1 +",[C][C@@H1][C][C][C][=C][Branch2][Ring1][P][S][C][=N][C][Branch1][S][C][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][S][C][Ring2][Ring1][#Branch1],1.8747,0.872095281486,3.21039741337091 +119483,"CC(C)NC(=O)N1CCc2nc(NC(=O)NC3CCCC3)sc2C1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C],2.6833,0.779144760415,2.44859615240631 +113617,"CNC(=O)NCC(=O)N1CCC[C@H]1Cc1ccc(C)cc1 +",[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.45752,0.890062055666,2.5185847617557 +47202,"O=C(COc1ccc(F)cc1)NCc1ccc(N2CCOCC2)c(F)c1 +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N],2.4966,0.857005426388,1.93319133561751 +129999,"Cc1sc2ncn(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)c2c1C +",[C][C][S][C][N][=C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][=Branch1][C][=O][C][=Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C],4.59954,0.447563113588,2.3360655777688 +191487,"CCc1noc(C)c1C(=O)N(C)C1(C(=O)OC)CCCCC1 +",[C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2],2.49332,0.798208036769,2.85816951103291 +196524,"Cc1nn(C2CCCCC2)c(C)c1C[C@@H](C)C[NH2+]C1CC1 +",[C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C@@H1][Branch1][C][C][C][NH2+1][C][C][C][Ring1][Ring1],2.90954,0.851393650499,3.85206794298126 +156267,"C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(F)cc1 +",[C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][/C][Ring1][P][=N][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.6254,0.666228445615,2.81725394566966 +130753,"COc1cccc(CC(=O)NCc2ccc[nH+]c2N(C)C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][NH1+1][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],1.4342,0.886908437314,2.97863849366318 +13868,"COc1cn(-c2ccccc2)nc1C(=O)N(C)[C@@H](C)c1ccc(F)cc1 +",[C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.8532,0.677655387626,2.57210305564118 +208706,"C[NH2+][C@H](C)c1cccn1CCn1cccn1 +",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1],0.639,0.801633157352,3.95347428874261 +167048,"C[NH2+][C@@H](C1CC1)C1(N2CCOCC2)CCCC1 +",[C][NH2+1][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O],0.6032,0.792973465971,4.2377385695574 +38862,"CC1=NN(C(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2)[C@@](C)(O)C1 +",[C][C][=N][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][#Branch1],2.1478,0.870185515196,3.23428661230008 +41658,"CC(C)(C)C(=O)N1CCN(C(=O)Nc2cccc(OC3CCCC3)c2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Branch1],3.7302,0.853008028328,2.18787859341697 +153703,"CC[C@H](C(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4818,0.682807887761,2.57828908499416 +193304,"C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](C)c1cccs1 +",[C][C@@H1][Branch1][P][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1],4.0568,0.447289894994,3.02275790450875 +148351,"Cc1c(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)cnn1C(C)C +",[C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=N][N][Ring2][Ring1][Branch1][C][Branch1][C][C][C],2.23292,0.908428446563,3.31265730334891 +227219,"CC[C@H](C)C[NH+](C)C[C@@H]1CCCC(C)(C)C1=O +",[C][C][C@H1][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O],1.9426,0.783513038032,4.86321118521773 +202184,"O=C(NCCOc1cccc(C(F)(F)F)c1)N[C@H]1CCC[C@@H]1CO +",[O][=C][Branch2][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][O],2.5444,0.69220920298,2.97235270432516 +143477,"CCCC[C@@H](COC)NC(=O)c1c[nH]c(C)cc1=O +",[C][C][C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O],1.61832,0.794265016054,3.0284014227279 +195561,"CS[C@H]1CC[C@@H](NC(=O)c2cc3ccccc3oc2=O)C1 +",[C][S][C@H1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring1],2.8069,0.880159554553,3.07796458850555 +135595,"C=CCn1c(=O)c2c(nc(N/N=C/c3cccc(OC)c3)n2C)n(C)c1=O +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][Branch1][S][N][/N][=C][/C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring1][S][C][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O],1.0743,0.404309989739,2.63037519260725 +63076,"CC(C)(C)OC(=O)NCc1ccccc1[C@@H]1CCC[NH2+]C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1],2.1521,0.899456691871,3.60109349708817 +38063,"Cc1csc(N(C(=O)c2ccc(-n3cccn3)cc2)c2ccccc2)n1 +",[C][C][=C][S][C][Branch2][Ring2][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2],4.61572,0.510064477573,2.28279710079969 +96317,"Cc1cc(Br)ccc1C(=O)Nc1ccc2c(c1)COC2 +",[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],4.04002,0.868695222114,2.08318138243597 +46155,"Cc1ccc([C@H](C[NH3+])CCOc2ccccc2)cc1 +",[C][C][=C][C][=C][Branch1][P][C@H1][Branch1][Ring1][C][NH3+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C],2.78962,0.84230026619,2.75471481164667 +153530,"COC(=O)CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 +",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],0.9883,0.76887443668,2.2014740933195 +30498,"COc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4oc4ccccc45)CC3)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][S][N][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][P],3.9498,0.430927341471,2.45020368190807 +65481,"C[C@H]1CC[C@@H](C)C[NH+]1Cc1nnc(-c2ccc(C#N)cc2)o1 +",[C][C@H1][C][C][C@@H1][Branch1][C][C][C][NH1+1][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N],1.81158,0.944527426342,4.36439543309141 +167467,"Cc1ccc([C@H](NC(=O)Cn2cc(C(C)C)nn2)c2ccncc2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=N][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][C],3.31914,0.716085413427,2.90233793963997 +200228,"COC[C@H]1CCCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccccc2C(F)(F)F)C1 +",[C][O][C][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch2],4.4095,0.799837975857,3.36565173930427 +49991,"Cc1ccc(CSCCNC(=O)NNC(=O)c2cccnc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.26742,0.555576657656,2.13118063007697 +198408,"CO[C@H]1CCC[C@@H](OC(=O)CCn2cnc3ccccc3c2=O)C1 +",[C][O][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][=Branch1],2.2874,0.788189660636,2.99253112992293 +120136,"CCOc1ccc([C@@H](C)NC(=O)Cn2ccnc2)cc1OC +",[C][C][O][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P][O][C],2.1678,0.853886887173,2.51505049758502 +50928,"Cc1c(N)cccc1S(=O)(=O)N[C@H]1CCC[C@@H](C)C1 +",[C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],2.43422,0.83619468118,2.92602097668665 +135948,"C[NH2+][C@H](C(C)C)[C@H]1CCO[C@H](C(C)C)C1 +",[C][NH2+1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2],1.6554,0.762767178216,4.70330579910417 +145363,"Cc1cc2nc(Nc3nc4c(c(=O)[nH]3)CCCC4)nc(C)c2cc1C +",[C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][C][Ring1][=Branch2][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C],3.26076,0.738518860422,2.7134718212254 +193704,"CCCOC[C@@H]1CCN(C(=O)Cn2c(C)cc(=O)c3ccccc32)C1 +",[C][C][C][O][C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Ring2][Ring1][Ring2],2.58502,0.756486129173,2.73453025509167 +162189,"CNC(=O)COc1ccccc1CN1CCO[C@@H]2CC[C@@H](OC)C[C@@H]21 +",[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C@@H1][C][C][C@@H1][Branch1][Ring1][O][C][C][C@@H1][Ring1][Branch2][Ring1][N],1.5797,0.853389961373,3.41881122416921 +186528,"CC(C)c1ccc2c(c1)[C@]1(NC(=O)[C@H]3COCCN31)C(=O)N2 +",[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][S],0.7455,0.8162852008,4.18932111826386 +201754,"COc1ccc(C[NH+](C)Cc2cccn2C)cc1C +",[C][O][C][=C][C][=C][Branch1][#C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][S][C],1.55702,0.870834134838,3.70717088236841 +51630,"CCOc1cc(F)ccc1NC(=O)c1cc(OC)cc(OC)c1 +",[C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],3.4939,0.865481823072,1.81515780181999 +139084,"O=C(NC[C@@H]1CCCS1(=O)=O)N[C@H](CO)c1ccc(Cl)cc1 +",[O][=C][Branch1][=C][N][C][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.2498,0.756137479146,3.46595127355774 +130142,"O=C(Cc1csc(N2CCCC2=O)n1)N[C@@H]1CC[NH+]2CCCC[C@H]12 +",[O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][N][C@@H1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1],0.1383,0.833754816613,4.61581696780676 +240506,"COc1ccccc1NC(=O)COc1ccc2ccccc2c1C=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=O],3.6784,0.67907149017,1.87343008233049 +76460,"Cc1cc(NC[C@@H](O)COc2ccc(F)c(F)c2)n2c(nc3ccccc32)c1C#N +",[C][C][C][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][O][C][#N],3.7976,0.491833322885,3.04534796338606 +159294,"C[C@@H]1CC[C@@]1(C[NH3+])c1cccc(Cl)c1 +",[C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.2496,0.777624889905,3.84546504488978 +141805,"Cc1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CC[NH+](C)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C],0.52952,0.361743291287,3.50463542173661 +190755,"CNc1cc(C[NH+]2[C@@H](C)CCC[C@H]2C)ccc1[N+](=O)[O-] +",[C][N][C][=C][C][Branch1][=C][C][NH1+1][C@@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],1.9823,0.657280976711,4.53704697219519 +196130,"C[NH2+][C@H](C)c1ccc(N2CCC[C@H](C(N)=O)C2)c(F)c1 +",[C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][S][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring1][S],0.7816,0.870078528591,3.66449179842985 +234249,"CC(=O)NCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)s1 +",[C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][S][Ring1][P],-0.2719,0.686097739772,4.13559663295244 +182244,"CCn1nc(C)c(NCc2cnc(-c3ccccn3)s2)c1C +",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][Ring1][C],3.65044,0.760270367066,2.52315192861533 +42607,"C[NH+](C)C1(C(=O)Cc2ccc(C(C)(C)C)cc2)CCCC1 +",[C][NH1+1][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][C],2.553,0.901446145839,3.24050515889371 +2572,"CCC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1 +",[C][C][C][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1],2.8569,0.844583083097,3.58171747098837 +37108,"O=C(NCc1cccnc1OCC(F)(F)F)c1ccc2[nH]cnc2c1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],2.829,0.736469068321,2.44896932935107 +37254,"C[C@@H](c1ccccc1F)N(C)C(=O)NC1CC1 +",[C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],2.6905,0.855744032015,2.49978537182346 +32740,"Cc1nc(CCCN2CCN(C3=[NH+]C[C@H](C)S3)CC2)cs1 +",[C][C][=N][C][Branch2][Ring1][Branch2][C][C][C][N][C][C][N][Branch1][O][C][=NH1+1][C][C@H1][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring2],0.57362,0.89443929315,3.89000848201988 +235880,"CC(=O)Cc1nsc(NC(=O)c2ccccc2Br)n1 +",[C][C][=Branch1][C][=O][C][C][=N][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][#C],2.6844,0.925001267904,2.33214879838663 +11028,"CC(C)C(=O)Nc1ccccc1-c1ccccc1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.9481,0.833562586206,1.46440456626341 +88462,"Cc1ccc(Nc2ccc([N+](=O)[O-])ccc2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C],3.00702,0.669293428349,1.91915199142002 +118272,"COC[C@@H](C)Cc1nc(C[NH2+]C(C)C)no1 +",[C][O][C][C@@H1][Branch1][C][C][C][C][=N][C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][=N][O][Ring1][#Branch2],0.3664,0.748121161818,4.16581518263133 +63372,"CCC[C@]1(C)CN(Cc2ccccc2)CO1 +",[C][C][C][C@][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N],3.0351,0.762884578038,3.0663963623212 +159954,"Cc1nc(C[NH2+]C/C=C/c2ccc(C#N)cc2)sc1C +",[C][C][N][=C][Branch2][Ring1][C][C][NH2+1][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][C][=Ring2][Ring1][C][C],2.40842,0.857408509424,3.41453037029022 +233046,"CS(=O)(=O)CCNc1nc(C[NH+]2CCCC2)nc2sc3c(c12)CCCC3 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1],1.2053,0.778166522993,3.74620118177135 +185371,"C[C@@H]1CCC[C@@](O)([C@]2(C[NH3+])CCOC2)CC1 +",[C][C@@H1][C][C][C][C@@][Branch1][C][O][Branch1][N][C@][Branch1][Ring1][C][NH3+1][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C],0.9663,0.701866520729,4.62696384795628 +163922,"O=C(CNC(=O)Cc1n[nH]c2c(Cl)cccc12)NCC1CCCCC1 +",[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1],2.5715,0.735990380368,2.43749162079203 +123904,"CC/C=C(/C)C(=O)N1C[C@@H](C)O[C@H](C)C1 +",[C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2],1.9785,0.657074633091,3.37647216380037 +98412,"CNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2O)cs1 +",[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][=C][S][Ring1][P],1.92252,0.75249367557,2.31446953136334 +211901,"CC(=O)Nc1ccc(C(C)=O)cc1OCc1ccc(Br)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.1891,0.779971588145,1.79572159173909 +170860,"Cc1ccc2sc(N3CC[NH+](CCNC(=O)c4ccc(Br)cc4)CC3)nc2c1C +",[C][C][=C][C][=C][S][C][Branch2][Ring1][#C][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O][C],2.81054,0.594417518713,3.30384527369917 +191719,"CS(=O)(=O)c1ccc([C@H](O)CN(Cc2ccccc2)C2CC2)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],2.7881,0.833183746605,2.4772201458623 +162282,"O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC[C@@H]2CCCC[C@@H]21 +",[O][=C][Branch2][Ring1][Branch1][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],3.2659,0.665040620709,3.11244283560855 +17123,"Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N],4.52624,0.399689593379,2.3337980964716 +202679,"Cc1ccc(F)c(OCCCCCS)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][O][C][C][C][C][C][S][=C][Ring1][=C],3.61302,0.563054455579,2.04384191001271 +77552,"CC(C)[C@@H](NC(=O)[C@H]1C=C[C@@H]([NH3+])C1)c1cccs1 +",[C][C][Branch1][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],1.748,0.806676400921,4.30518002936909 +21019,"NC(=O)[C@H]1CCC[NH+](CCCNC(=O)Nc2cccc([N+](=O)[O-])c2)C1 +",[N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1],-0.1134,0.31976572003,4.00450220425002 +220581,"CCOc1cc(OC)ccc1C(=O)CN1C(=O)c2ccccc2O[C@@H](C)C1=O +",[C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][Ring1][=N][=O],2.7265,0.560740862016,2.67689996469445 +156415,"CC(=O)N[C@H]1C(=O)N(Cc2ccccc2Cl)c2ccccc21 +",[C][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],3.064,0.935129512642,2.51276811545103 +20536,"COc1cccc([C@H]2Nc3c(C(=O)N4CCOCC4)cccc3[C@@H]3C=CC[C@@H]23)c1O +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@H1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][C@@H1][C][=C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][Branch1][=C][Ring2][Ring1][O][O],3.6997,0.739788455596,3.49573163346285 +101949,"CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3[C@H](C=C(C)C)C3(C)C)n2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1],4.9454,0.687562227667,3.10474665964113 +191736,"O=c1ccc2cc(S(=O)(=O)NCCc3ccccc3)ccc2[nH]1 +",[O][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][=Branch1],2.0491,0.755643625943,1.9312670457011 +33833,"[O-]c1c([C@@H](c2ccccc2)[NH+]2CCC(Cc3ccccc3)CC2)sc2ncnn12 +",[O-1][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][C][=N][C][=N][N][Ring2][Ring1][N][Ring1][Branch1],2.4914,0.555471904513,4.09294491551751 +54233,"CNC(=O)c1ccc(CNC(=O)Cc2ccc(NC(=O)C3CC3)cc2)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1],2.2536,0.704843075001,1.79759195374086 +7233,"CN(Cc1cnn(C)c1)C(=O)C(=O)Nc1ccccc1Br +",[C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],1.7797,0.863820944525,2.31436934987514 +141040,"CCOCc1nc(N2CCOCC2)sc1C(=O)NCc1ccccc1 +",[C][C][O][C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.4462,0.820365211285,2.2793523952915 +58907,"CCOC(=O)C[NH+]1CCCN(Cc2cccs2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][NH1+1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N],0.4018,0.811732994286,3.98147900745087 +223688,"CC[C@H]1CN(c2ccc3nnnn3n2)[C@@H](CC)C[NH2+]1 +",[C][C][C@H1][C][N][Branch1][=C][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C@@H1][Branch1][Ring1][C][C][C][NH2+1][Ring1][P],-0.5401,0.836228938614,4.66770242908041 +55222,"Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 +",[C][N][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=N],2.6085,0.494498893567,2.27195041914248 +51696,"CN(C)c1n[nH]c(=O)c2ccccc12 +",[C][N][Branch1][C][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],0.9891,0.737695834323,2.21029715373947 +245370,"CO[C@@H](CNC(=O)CC[C@@H]1CCCO1)c1ccc(F)cc1 +",[C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.5886,0.838686803135,2.91277997312093 +61670,"C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)c(C)c1 +",[C][/C][=Branch1][=C][=C][\C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],3.89704,0.651734027814,2.12171194923759 +176954,"Cn1cc([C@H]2CN(C(=O)Nc3ccnn3Cc3ccccn3)CCO2)cn1 +",[C][N][C][=C][Branch2][Ring2][C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch2],1.6653,0.763719551442,3.20472387209526 +33579,"CCCc1ncc(C[NH+]2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)cn1 +",[C][C][C][C][=N][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P][C][=N][Ring2][Ring1][O],1.2008,0.779366274776,4.17552576197598 +191785,"Cc1c(C(=O)N2CC[C@@H](OCCC(C)C)C2)cnn1-c1ccncc1 +",[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][O][C][C][C][Branch1][C][C][C][C][Ring1][O][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.85292,0.80388238235,2.87033567220976 +152365,"C[NH+](C)[C@@H]1CCC[C@@H](NC(=O)c2occc2Br)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Br][C][Ring1][#C],1.2276,0.891557702537,4.39219931714222 +155637,"CCc1cccc(NC(=S)N(C)C)c1 +",[C][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][Ring1][N],2.5074,0.75084610654,1.9620145937893 +137420,"Cc1cccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccccn2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][C@@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],1.27032,0.776727917057,3.91262712221909 +19760,"C[C@H](NC(=O)N(C)[C@@H]1CCc2ccccc21)c1cccc(S(N)(=O)=O)c1 +",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2],2.7239,0.858716357087,3.0073839190755 +159918,"COc1cccc(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][Br][=C][Ring2][Ring1][Branch2],2.8284,0.690461495091,2.00836410484828 +187386,"COc1ccc(-c2ncc(C(=O)N3CC[C@@H](C(N)=O)C3)s2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1],1.7661,0.931749788565,2.5896726663784 +19594,"Cc1csc(C2(NC(=O)CC3(O)CCCC3)CCCC2)n1 +",[C][C][=C][S][C][Branch2][Ring1][#Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2],3.03222,0.888528026333,3.0003828512014 +156561,"CCC[NH+](C)C[C@@H]1CCN(C(=O)N[C@@H](CC)c2ccc3c(c2)OCCO3)C1 +",[C][C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch1],1.8651,0.768777511614,4.14574009568473 +108316,"CCC[NH+](C(C)C)[C@H](C)[C@H]([NH3+])c1ccc(C)cc1 +",[C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.36982,0.772509566192,4.75214079859986 +60651,"CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C +",[C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][Branch2][C],-1.0628,0.70599573552,3.99144206996319 +228965,"Cc1cc(NC[C@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)n2ncnc2n1 +",[C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C@@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch2],0.06292,0.629583315991,4.48273029687732 +119325,"C[C@H]1CC(C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],1.23498,0.854615681312,4.03541645174166 +248862,"CC1(C)O[C@H]2O[C@H]([C@H](O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)[C@@](C)(O)[C@H]2O1 +",[C][C][Branch1][C][C][O][C@H1][O][C@H1][Branch2][Ring2][Ring1][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring2][Ring1][O][O][Ring2][Ring1][#C],1.534,0.438674290866,4.38052660366984 +101798,"N#Cc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCOc2ccccc21 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],1.28328,0.729832450739,2.98671987847034 +122752,"O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ncccn1 +",[O][=C][Branch2][Ring1][N][N][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1],3.9363,0.749951126846,2.85482436946606 +132206,"Cc1cc(N)n(Cc2ccccn2)[nH+]1 +",[C][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][=Ring1][=N],0.63612,0.76691586748,3.61224020107675 +199568,"Cc1ccc(NCC(=O)NNC(=O)c2ncccc2C(F)(F)F)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],2.59034,0.72477126047,2.31933739845608 +101374,"Cc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)c2cc1C +",[C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring1][S][=O][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C],3.86574,0.5026896937,2.99507149600717 +47442,"Cc1cc(C)cc(OCCNC(=O)CCN2C(=O)c3ccccc3C2=O)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][#Branch2],2.48474,0.602813309215,2.03347393754652 +73371,"CCC(C)(C)[C@@H]1CCC[NH+]1CCCc1nnc(C)o1 +",[C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1],1.79412,0.859592398474,4.78564092756306 +212632,"CC[C@@H]1CCC[C@@](C#N)([C@](C)(O)Cc2ccccc2)C1 +",[C][C][C@@H1][C][C][C][C@@][Branch1][Ring1][C][#N][Branch1][P][C@][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C],4.09028,0.86255808587,3.80478512404334 +228033,"CC[C@H](C)N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C@@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O],0.0809,0.665866901984,4.39732140854846 +216382,"CC(C)COc1ccc([C@@H]2CC(=O)N(c3ccccc3)c3c2sc(=O)n3C)cc1 +",[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2],4.6819,0.588526646304,2.916418649101 +89641,"CCN1C=C(C(=O)OCc2ccc(F)cc2)C(C)=NS1(=O)=O +",[C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][S][Ring2][Ring1][C][=Branch1][C][=O][=O],1.794,0.79625873435,2.79547412641753 +63874,"CN1c2cc(F)ccc2C(=O)NC12CCN(C(=O)NC1CCCCC1)CC2 +",[C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Ring1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C],2.8397,0.788891577023,3.09923322856158 +100611,"CN(CC1CC1)C(=O)CSc1nncc2c1[nH]c1ccc(F)cc12 +",[C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2],3.2107,0.711156099835,2.76496244199907 +153323,"OCCN1CCN(c2cc(-c3cncc(-c4cccs4)c3)nc(-c3ccccc3)n2)CC1 +",[O][C][C][N][C][C][N][Branch2][Ring2][Branch2][C][=C][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N],4.0484,0.467422829179,2.4439042525174 +16409,"C/C=C(/C)C(=O)N1CC[NH+](C)Cc2ccccc21 +",[C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],1.0141,0.74427631239,4.16664649691127 +76882,"O=C(/C=C/c1cnc2ccccc2n1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 +",[O][=C][Branch1][P][/C][=C][/C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],2.7439,0.613659721363,2.27186978870636 +48069,"C[C@@H](c1ccccc1)[NH+]1CC[C@@H](N[C@H](C)CCCO)C1 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C@@H1][Branch1][#Branch2][N][C@H1][Branch1][C][C][C][C][C][O][C][Ring1][N],1.1554,0.708168215632,4.51619814957329 +229393,"c1ccc2c(c1)C[C@H](C[NH2+]CCC1CCCCC1)S2 +",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][=N][C][NH2+1][C][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][S],3.2372,0.803959156973,3.77150828974752 +130797,"CCC(=O)N1CCc2cc(Br)ccc21 +",[C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],2.7482,0.750122333328,2.01785336675723 +1877,"CC(C)n1ccc(C(=O)NCC2(O)CCSCC2)n1 +",[C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][S][C][C][Ring1][#Branch1][=N][Ring1][S],1.4519,0.886333383977,2.90023036587575 +170767,"CCC[C@@]1(CO)CCCN(C(=O)c2coc(CN3CCOCC3)c2)C1 +",[C][C][C][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][=Branch1],2.1266,0.854485157523,3.17067353786523 +34324,"c1cnc(N2CC[NH+]3CCCC[C@@H]3C2)c(C[NH2+]C2CC2)c1 +",[C][=C][N][=C][Branch1][#C][N][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1],-0.4352,0.818483170099,5.30616188379091 +137544,"Cc1ccnc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)n1 +",[C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C][=N][Ring2][Ring1][Ring2],2.23062,0.796167801893,2.80136126625031 +142902,"Cc1ccc(N2CCC[C@@H](NC(=O)COCC3CC3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.50662,0.876579187798,2.49835390063359 +38176,"O=C(NCc1ccc(F)cc1)c1nc2cc(Cl)ccn2c1F +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=C][C][=C][Branch1][C][Cl][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][F],3.1959,0.79305897666,2.39617993286914 +21166,"CCOC(=O)c1ccc(CN2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)o1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1],2.5415,0.727373316465,3.15609774782766 +235435,"N/C(Cc1cccs1)=N\OC(=O)COc1ccc(Br)cc1 +",[N][/C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][\O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.9475,0.364390170207,2.35411592812448 +121513,"CCOC(=O)[C@H]1NCCc2ccccc21 +",[C][C][O][C][=Branch1][C][=O][C@H1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.4365,0.749875817117,2.61678001798803 +58204,"Cc1ccc(N2CCOC2=O)cc1NC(=O)c1oc2ccccc2c1C +",[C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C],4.25854,0.734970470395,2.23615880339297 +156677,"O=C(CSc1nnc(NC(=O)c2cccs2)s1)Nc1cccc2ccccc12 +",[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.7359,0.328553899625,2.13585538706416 +68672,"C[C@@H]1C[C@H]([NH3+])CN(CCCC(C)(C)C#N)C1 +",[C][C@@H1][C][C@H1][Branch1][C][NH3+1][C][N][Branch1][=N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][Ring1][#C],1.26868,0.79065786237,4.18286985487073 +11623,"C[C@@H]1CN(C(=O)[C@@H](C)C(N)=S)C[C@@H]1C +",[C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][N][=S][C][C@@H1][Ring1][N][C],1.023,0.707899049784,3.72445211214624 +185687,"[NH3+]C[C@H]1CCCC[C@H]1[NH+]1CCCCC1 +",[NH3+1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1],-0.1441,0.63841348013,5.55450551248972 +162427,"CC(C)[C@@H](NC(=O)c1ccccc1)C1([N+](=O)[O-])CCCCC1 +",[C][C][Branch1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][=Branch2],3.4206,0.655232032854,3.1303575756471 +90019,"Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@H](c3ccccc3)c3[nH+]ccn3C)CC2)n1 +",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring2][=Branch2][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=C],1.61744,0.610363367487,4.03031320314431 +190500,"O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc([N+](=O)[O-])cc1 +",[O][=C][Branch2][Ring1][Branch2][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],4.2596,0.459872858067,2.02303085694292 +85178,"Oc1cccc(-c2c(-c3ccccc3)ncn2Cc2ccc3nonc3c2)c1 +",[O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring2][Ring1][O],4.5072,0.483010562615,2.41458511648843 +149045,"COc1ccc(-c2ccc3nnc(SCc4cccc(F)c4)n3n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=C][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][=C][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],4.2313,0.475002421335,2.140185359909 +29026,"Cc1ncsc1C(=O)N[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccc(F)cc1 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.44972,0.472935155479,3.18857168376981 +245647,"Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][Ring2][Ring1][=Branch2],3.32794,0.376007836432,2.94833169364412 +113404,"CC[C@H](C)C(=O)N1CCCC[C@H]1CC +",[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C],2.8236,0.676408156376,2.79397924607321 +18457,"CCOC(=O)c1cc(Br)c(C)c(Br)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][=Branch2],3.69672,0.754888606367,2.05009513870669 +54940,"COc1ccc(F)c(C(=O)N2CC[C@@H](C)[C@H](O)C2)c1F +",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][P][F],1.8163,0.907628008002,3.043893942952 +135158,"O=C(NNS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Br)cc1 +",[O][=C][Branch2][Ring1][=Branch1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.3792,0.725474313306,1.9742772033406 +127842,"CN(C(=O)Cc1cccc(OCc2cccnc2)c1)C1CCCCC1 +",[C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1],3.9942,0.771415927636,2.07009717927464 +71529,"CC[C@H](NC(=O)CCCc1cc(F)ccc1F)[C@H]1CCCO1 +",[C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C@H1][C][C][C][O][Ring1][Branch1],3.3613,0.822463227187,3.09363566521051 +177643,"COC[C@H](C)NC(=O)Cn1cccc2cc(C(F)F)nc1-2 +",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][N][Ring1][Branch2],2.0766,0.891676291181,3.03465199639132 +123891,"COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccc(F)cc2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][/C][Ring2][Ring1][C][=N][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P],5.0034,0.48006965596,2.81033651832407 +56122,"CO[C@H]1CCCC[C@H]1NC(=O)NCCC(=O)NCc1ccncc1 +",[C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1],1.3447,0.709279159051,2.90802343761524 +238342,"CC(=O)c1c(C)[nH]c(C(=O)N2CCC(OCc3ccccc3C)CC2)c1C(C)C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][C][C],4.77894,0.68348028745,2.58793376767507 +203358,"Cc1ccc(C(=O)NCC(=O)N2CCC3(CC2)OC[C@@H](C)O3)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][C],1.78724,0.912477952705,3.29219100438898 +92890,"CNC(=O)NC(=O)CCSc1csc(C(=O)[O-])c1 +",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][S][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][Branch2],0.0494,0.766316732834,3.13852374624309 +22296,"CCn1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)cc1=O +",[C][C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][Ring2][Ring1][=Branch2][=O],2.245,0.823663424265,3.79632082696327 +142698,"C[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 +",[C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2],1.518,0.802428619124,2.19805475602826 +186599,"C[C@H]1CC[C@H](c2nc(=O)c(-c3ccc(Cl)cc3)c([O-])[nH]2)C1 +",[C][C@H1][C][C][C@H1][Branch2][Ring1][N][C][=N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][O-1][NH1][Ring1][#C][C][Ring2][Ring1][Ring2],3.0675,0.915712085287,3.47933145943123 +27750,"O=C(CCCCl)N(Cc1ccsc1)CC(F)(F)F +",[O][=C][Branch1][Branch1][C][C][C][Cl][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F],3.658,0.714626578289,2.55395608533257 +77360,"CN(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCN(c2ccccc2)C1=O +",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],2.4723,0.632159332034,2.59824749390919 +64781,"CCCn1c(C)nnc1S[C@@H](C(=O)N1CCCC[C@H]1C)C(C)C +",[C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][C],3.51422,0.727821071901,3.32536920258567 +242796,"O=C(Nc1sccc1C(=O)[O-])c1cc2c(F)cccc2s1 +",[O][=C][Branch1][=C][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.7177,0.802662168756,2.70100033490414 +116034,"COC[C@]1(Br)C=CC=CC1 +",[C][O][C][C@][Branch1][C][Br][C][=C][C][=C][C][Ring1][#Branch1],2.2826,0.62648108797,4.29413397605641 +100804,"CCc1ccc(Oc2cc(NN)ncn2)cc1 +",[C][C][C][=C][C][=C][Branch1][=C][O][C][=C][C][Branch1][Ring1][N][N][=N][C][=N][Ring1][Branch2][C][=C][Ring1][#C],2.1169,0.623751397076,2.11311493348891 +213382,"O=C(CNC(=O)c1ccc2c(c1)CCC2)NC[C@@H]1CCC[C@@H](O)C1 +",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1],1.5724,0.773681054335,2.88933514330085 +35747,"COC(=O)[C@@H](C)Oc1ccc2c(-c3cc4ccc(OC)cc4oc3=O)cc(=O)oc2c1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.5153,0.347240187059,2.90517176125916 +33756,"CC(C)C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)cc1N +",[C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N],0.9056,0.705599848878,3.96463375775174 +239133,"CCOCCNC(=O)N1CCN(C(=O)c2ccc(CC)cc2)CC1 +",[C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][S],1.7529,0.813032202972,1.92491221575472 +69053,"COc1ccccc1CC(=O)NCc1nccc2ccccc12 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.1023,0.77784105029,1.92230555942619 +140323,"C[C@](N)(C(=O)NC[C@@H](O)CO)C(F)(F)F +",[C][C@][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][O][C][Branch1][C][F][Branch1][C][F][F],-1.2645,0.511154369797,3.65108770434091 +153586,"Cc1c2c(cc3c1O/C(=C\c1c(F)cccc1Cl)C3=O)CN(C1CC1)CO2 +",[C][C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][O][/C][=Branch1][=C][=C][\C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][=C][=O][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][O][Ring2][Ring1][=Branch2],4.71802,0.670127509366,2.95337960556272 +72243,"COc1cccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2],4.3316,0.791076410795,1.8554295606607 +147018,"C[C@@H]1CCC(=O)N(Cc2cccc(Cl)n2)CC1 +",[C][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C][Ring1][S],2.8836,0.752638991822,2.71604561429838 +16345,"COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][O][C],2.0741,0.658462216009,2.31284203795395 +25726,"Cc1ccc(N/C([S-])=[NH+]/Cc2ccccc2)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch1][S][N][/C][Branch1][C][S-1][=NH1+1][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],1.49882,0.297993656682,3.11312993073204 +143025,"CC[C@H]1CN(C(=O)c2cc(COc3cccc(C(C)=O)c3)[nH]n2)CC[NH2+]1 +",[C][C][C@H1][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][NH1][N][=Ring1][S][C][C][NH2+1][Ring2][Ring1][Branch2],0.9891,0.765084712159,3.73992071007117 +183279,"COC[C@H]1CC[C@H](Cl)[C@@H]1C +",[C][O][C][C@H1][C][C][C@H1][Branch1][C][Cl][C@@H1][Ring1][=Branch1][C],2.2863,0.567604679433,3.88221909825782 +97486,"CCC([NH3+])(CC)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F +",[C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][F][C][=C][Ring1][#Branch2][F],1.6122,0.641054690681,3.19420839894173 +53993,"CCS[C@H]1CCCC[C@H]1NC(=O)Nc1cnccc1C +",[C][C][S][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C],3.57582,0.870080082217,3.2320261966632 +140178,"CC(C)(C)c1ccc(/C(=N\O)N[C@H](O)C(Cl)(Cl)Cl)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=Branch1][Ring1][=N][\O][N][C@H1][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][S],3.3981,0.18933436327,3.30099578938772 +231321,"O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)c1cc2sccn2c1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2],3.5781,0.545277457959,2.46337503681368 +212430,"O=C([O-])/C=C/C(=O)Nc1ccc2[nH]ncc2c1 +",[O][=C][Branch1][C][O-1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],-0.1925,0.736975140695,2.78706946645594 +62317,"C[C@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCc3n[nH]cc3C2)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][NH1+1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1],-0.1448,0.815197028417,5.08330574289817 +213703,"C[NH+](C)[C@H]1CC[C@H](NC(=O)c2ccc(S[C@@H]3CCOC3=O)cc2)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C@@H1][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][Ring2][Ring1][Branch1],0.8896,0.787240177551,4.18492989605498 +178153,"CSCCN(C)C(=O)c1ccc(-n2ccnn2)cc1 +",[C][S][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O],1.7023,0.840463559103,2.47304125121683 +217433,"C[C@@H]1C[C@H](NC(=O)Cc2ccccc2O)CC[NH+]1C +",[C][C@@H1][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH1+1][Ring1][P][C],0.1165,0.744451605418,4.20061618841113 +87596,"O=C(Cn1cccn1)NCc1ccc(C(=O)N2CCCC2)cc1 +",[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N],1.4355,0.917383214059,1.94335584645259 +201537,"COC(=O)c1ccc(Oc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][O][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2],4.0984,0.328475421398,2.29932139081651 +206569,"Fc1ccccc1[C@@H]1CN(Cc2cnn3c2NCCC3)CCO1 +",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][#C][C][C][C][=N][N][C][=Ring1][Branch1][N][C][C][C][Ring1][=Branch1][C][C][O][Ring1][S],2.4113,0.94430855317,3.31435257239998 +68700,"O=C(N[C@@H]1CCCSC1)N1CCOC[C@@H]1C1CC1 +",[O][=C][Branch1][#Branch2][N][C@@H1][C][C][C][S][C][Ring1][=Branch1][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.7024,0.836805226245,3.59680136447949 +98355,"CN(Cc1ccccc1N1CCOCC1)C(=O)c1scnc1C1CC1 +",[C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],3.1293,0.813800972226,2.56761085156126 +215847,"CNc1cc(C(=O)N(C)[C@H](C)c2ccc([S@@](C)=O)cc2)cc(Cl)n1 +",[C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][C][Branch1][C][Cl][=N][Ring2][Ring1][=Branch1],3.3473,0.809909098121,3.33491406792139 +22959,"CCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(C/C=C/c1ccccc1)C2 +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],2.7541,0.762872847695,3.16059950424996 +97566,"Cc1nc(C(=O)N2CCC[C@@H](CCc3c(F)cccc3F)C2)cs1 +",[C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1],4.21472,0.79438399545,2.77689334097272 +136855,"CCOc1cc2c(cc1NC(=O)c1cc(C(C)C)no1)O[C@@H](C)C2 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1],3.7724,0.876280644074,2.94907433644784 +7068,"COC[C@H](C)[NH+]1CCN(CC(=O)NCc2ccc(C)c(F)c2)CC1 +",[C][O][C][C@H1][Branch1][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1],-0.01428,0.756255450071,3.71461784965105 +29930,"C[C@@]1(c2cccc(NC(=O)CN3C(=O)CCOc4ccccc43)c2)NC(=O)NC1=O +",[C][C@@][Branch2][Ring2][Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][Ring2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O],1.4954,0.669514865417,2.91401475071637 +168858,"CS[C@@H]1CC[C@@H](NC(=O)CNC(=O)c2cc(-c3ccccc3)on2)C1 +",[C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][Ring2][Ring1][#Branch1],2.4717,0.827071315838,3.12705951194233 +57778,"Cc1ccc(C[NH+](CCCC#N)Cc2ccco2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][Branch1][=Branch1][C][C][C][C][#N][C][C][=C][C][=C][O][Ring1][Branch1][S][Ring2][Ring1][C],2.5384,0.787595633568,4.21560739905926 +140382,"CCSc1nnc2c(n1)O[C@H](c1c(OC)cc(OC)cc1OC)Nc1ccccc1-2 +",[C][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C@H1][Branch2][Ring1][Ring1][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],4.1795,0.560402084464,3.18595241671658 +21917,"C[C@H]1C[C@@H](c2cccc(F)c2)N(CCc2cnn(C)c2)C1 +",[C][C@H1][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][=N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Ring2],3.1848,0.848358430469,3.1467107423517 +48670,"O=C(c1cncc(-c2ccsc2)c1)N1CCC2(CC1)OCc1ccccc12 +",[O][=C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],4.4718,0.63384235253,3.05009480198815 +49701,"O=C([O-])CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S +",[O][=C][Branch1][C][O-1][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][N][=C][/C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][S][C][Ring2][Ring1][#Branch1][=S],1.9448,0.543268994397,2.65797580332235 +215241,"Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring2][P][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][O][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S][C],2.65134,0.653891331816,2.62765128473071 +193061,"c1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1 +",[C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.9502,0.718994758884,2.10969161243872 +28016,"CCS(=O)(=O)CCN(C)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][C][Ring1][Branch2][=C][Ring1][N],2.3989,0.827108737013,2.69349883949298 +64336,"C[C@@H](Sc1nnnn1C)C(=O)Nc1ccc(N(C)C)cc1 +",[C][C@@H1][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],1.3954,0.850367738158,2.55802441018442 +109460,"CC[C@H](Cc1ccc(C)cc1)NC(=O)NCC(=O)NC1CC1 +",[C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],1.89392,0.724186652146,2.45873966896362 +197461,"COc1cc(C)c(CSc2ccccc2N)cc1OC +",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S][O][C],3.88672,0.64796858234,1.97964546572111 +45592,"COCC[NH+]1CCC[C@H]1CNS(=O)(=O)c1cc(C)c(C)s1 +",[C][O][C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1],0.33694,0.773464544299,4.67582689619786 +242478,"C[C@]1(c2ccco2)NC(=O)N(CC(F)(F)F)C1=O +",[C][C@][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][=O],1.6089,0.830625429627,3.10334830460358 +182344,"O=C(CCC(=O)N1CCOCC1)OCc1ncc(-c2ccc(F)cc2)o1 +",[O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N],2.1629,0.735163711133,2.25365779715597 +180836,"CCCC[NH+]1CCCC[C@H]1CNC(=O)N(C)C[C@@H](C)O +",[C][C][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O],0.2461,0.643311878231,4.81642711205533 +16992,"Cc1cc(=O)[nH]c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)n1 +",[C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][=N][Ring2][Ring1][=Branch2],2.99552,0.493903587334,2.49881847075264 +96705,"CC[C@H](Br)C1CCCC1 +",[C][C][C@H1][Branch1][C][Br][C][C][C][C][C][Ring1][Branch1],3.3501,0.575929109488,3.01124307814492 +173768,"CC[C@@H](C(=O)Nc1ccccc1Cl)n1nc(-c2ccccc2)cc(NC(C)=O)c1=O +",[C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][S][=O],4.1119,0.598740679262,2.6796710597015 +152797,"CNC(=O)c1cccc(NC(=O)C(=O)N2C[C@H]3CC=CC[C@H]3C2)c1C +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C],1.71772,0.639905683784,3.25430967677749 +2521,"CN(Cc1nccn1Cc1ccccc1)C(=O)[C@@H]1C[C@H]1c1cccc(F)c1 +",[C][N][Branch2][Ring1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.8326,0.646669543213,2.97667669322501 +102691,"O=C(NOCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 +",[O][=C][Branch1][N][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S],2.4744,0.766047098118,2.10913055724262 +49486,"O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@H]1NC/C(Cl)=C/Cl +",[O][=C][Branch1][C][O-1][C@H1][C@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][N][C][/C][Branch1][C][Cl][=C][/Cl],1.0596,0.835870971348,5.48784895991494 +94156,"C[C@H](NC(=O)[C@H]1CCC[NH+](C)C1)c1nnnn1-c1ccccc1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.2358,0.844071258653,4.16206829243493 +175221,"CC(=O)Nc1ccc(Cl)c(C(=O)N[C@@H]2CCCc3ccc(F)cc32)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Branch1],4.2449,0.824792177166,2.49446068072237 +26642,"O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(c2ccccc2O)CC1 +",[O][=C][Branch2][Ring1][O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N],3.6614,0.500005164415,2.2661479446844 +30790,"Cc1ccc(CC(=O)N2CCN(CC(C)(C)O)CC2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][O][C][=N][Ring2][Ring1][Ring2],0.84762,0.907338341482,2.21945396525976 +52701,"Cc1ccc([N+](=O)[O-])c(N2CC[C@H](C(N)=O)C2)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][P],1.21482,0.651537816825,2.52966229596936 +188624,"O=C(Nc1cc(-c2ccco2)ccc1F)c1ccc(Cn2cccn2)cc1 +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N],4.5828,0.540860840517,2.10952868822556 +201898,"CC(C)CNC(=O)[C@@H](C)[S@](=O)Cc1ncoc1C(C)C +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][C],2.2074,0.840045046031,3.92189878088136 +131337,"COc1ccc(/C=C/CBr)cc1Br +",[C][O][C][=C][C][=C][Branch1][Branch1][/C][=C][/C][Br][C][=C][Ring1][#Branch2][Br],3.8658,0.745784209154,2.26154359616267 +47226,"F[C@H]1CCCC[C@@H]1Br +",[F][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Br],2.662,0.5017583429,3.67001748020648 +143284,"Cc1ccc(CNC(=O)C(=O)Nc2ccccc2OC[C@@H]2CCCCO2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N],3.50624,0.716306028472,2.60538504526727 +20159,"O=C1C[C@@H](c2cccs2)[C@@H](c2ccccc2)C(=O)N1 +",[O][=C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C],2.662,0.850301356513,3.01951165984964 +114859,"C=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O],1.6245,0.687351141059,2.47727788839766 +67694,"O=C([O-])[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c[nH]c3ccccc23)[NH2+]1 +",[O][=C][Branch1][C][O-1][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][NH2+1][Ring2][Ring1][=Branch1],0.9766,0.518419011458,4.06740205672631 +18332,"Cc1cc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)no1 +",[C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][O][Ring2][Ring1][=Branch2],3.95232,0.580546690443,2.07799791051629 +46125,"O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccccc1 +",[O][=C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.1039,0.875185273625,1.98542076385624 +5802,"CC(C)N1C(=O)NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CC[NH2+]CC2)C1=O +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch2][=C][/C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],-0.1516,0.32947886387,3.50222632588144 +54240,"Cn1ncnc1CCNC(=O)c1ccc(Oc2ccc(F)cc2F)cc1 +",[C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][#C],2.8581,0.730232188248,2.15378167241584 +224749,"C[C@H]1CCC[C@@H]([NH+]2CCN(Cc3ccccn3)CC2)C1 +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][NH1+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1],1.3608,0.907914829129,4.26920650270862 +86846,"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)[C@@H]1C +",[C][C@H1][C][C][C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch2][C],3.1116,0.680079901897,3.10429883964347 +166494,"CCOc1ncccc1C(=O)Nc1cc(C(C)(C)C)nn1C +",[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C],2.7636,0.937292145297,2.30816797257137 +98034,"CC(C)(C(=O)OCCNc1cccnn1)c1ccc(Br)cc1 +",[C][C][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.172,0.621194767019,2.43973501971777 +136432,"O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)o2)CC1 +",[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][C][Ring1][=N],2.5966,0.941621678914,2.1040750055384 +22518,"CNC(=O)c1scc(-c2ccc(F)cc2)c1-n1cccc1 +",[C][N][C][=Branch1][C][=O][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][C][=C][Ring1][Branch1],3.7045,0.76401876801,2.34211823581679 +75359,"COc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2],4.2802,0.504641746095,2.95016507402796 +112187,"CC(C)c1cc(C(=O)N(Cc2ccccc2C(F)(F)F)C2CC2)nn1C +",[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][=Branch1][C],4.3671,0.755953360231,2.60694201693619 +84898,"C[C@@H](NC(=O)Cc1ccc2c(c1)CCCC2)C(=O)N1CCOCC1 +",[C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],1.4714,0.918455725748,2.58877533979232 +155472,"C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)N[C@H]1CCc2c(O)cccc21 +",[C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],4.0603,0.848226490339,3.14340106712627 +177033,"CCC[NH2+][C@@H](C1CC1)[C@@H]1CCOC2(CCOCC2)C1 +",[C][C][C][NH2+1][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],1.7142,0.830156353243,5.06892494055921 +18370,"O[C@@H](c1ccccc1)C1(C[NH2+]C2CCN(c3cccc[nH+]3)CC2)CC1 +",[O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][NH2+1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring1][P],1.5467,0.846654525083,4.6077878160528 +129138,"COc1ccc(C[C@H](C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],3.4806,0.584485859165,2.99080832269821 +193410,"O=C(NCCc1cn2ccccc2n1)NCc1ccnc(OC2CCC2)c1 +",[O][=C][Branch1][P][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O],2.7025,0.671539989109,2.51735751003666 +103590,"O=S(=O)(CCCF)/N=C([O-])/C=C/c1ccc(N2CCOCC2)cc1 +",[O][=S][=Branch1][C][=O][Branch1][Branch1][C][C][C][F][/N][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],0.9846,0.545646452478,3.08102941032486 +191159,"O=C(CN1CCOCC1)N1CCC[C@@H](c2nnc(-c3nccc4ccccc34)o2)C1 +",[O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][#C][C][Ring2][Ring1][Branch1],2.323,0.657029076499,2.96479905698512 +3730,"COc1cccc(CSCc2csc(-c3ccco3)n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][S][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],4.8451,0.622714216416,2.23545304971257 +215468,"O=S(=O)(NC[C@](O)(c1ccco1)C1CC1)c1cccc(C(F)(F)F)c1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][C@][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.8745,0.807467703641,3.17457625279736 +215312,"C[NH+](CCCCN1C(=O)c2ccccc2C1=O)[C@@H]1CCc2ccccc21 +",[C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.265,0.643416053918,3.68644107292166 +137308,"O=C(C1=c2ccccc2=[NH+]C1)[C@@H](S[C@@H]1NN=NN1C1CCCC1)c1ccccc1 +",[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C@@H1][Branch1][S][S][C@@H1][N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0083,0.761771145933,4.63221152465722 +143631,"C[C@@H](c1ccccc1)[NH+]1CC[C@H](N2CCc3cc(S(N)(=O)=O)ccc32)C1 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C@H1][Branch2][Ring1][Branch2][N][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=N][C][Ring2][Ring1][C],1.1149,0.856021832014,4.14643667080342 +28523,"COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccccc1 +",[C][O][C][=C][C][Branch1][#C][C@@H1][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][S][Ring1][Branch2][=C][C][=C][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3679,0.644688388808,3.2735118683887 +35732,"CC1(C)C[C@H]([NH2+]C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)C(C)(C)O1 +",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][NH2+1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2],0.6138,0.794426793931,4.79495003699616 +136882,"COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1ccccc1Cl +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch2][Ring1][C][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.8138,0.632777207744,3.44990725252841 +231531,"C[C@@H](CC(=O)c1ccccc1F)C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1 +",[C][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],2.9563,0.789955190486,2.88866551290735 +63622,"CC(=O)[C@H]1[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N[C@]1(O)C(F)(F)F +",[C][C][=Branch1][C][=O][C@H1][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][=Branch1][C][=O][N][C@][Ring2][Ring1][Branch1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F],3.0756,0.701185761464,3.37712125566764 +156602,"COc1ccc(OC)c(C(=O)/C=C/c2ccccc2OC(=O)N2CCOCC2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O],3.4309,0.537859843859,2.25593665460742 +99480,"CCCNc1ncc(CN2C[C@@H]3CCC[NH+]3C[C@@H]2C)s1 +",[C][C][C][N][C][=N][C][=C][Branch1][S][C][N][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][S][Ring1][S],1.2164,0.866944728149,4.90823440407366 +89834,"Cc1nn(CN2C[C@H](C)O[C@@H](C)C2)c(=S)n1Cc1ccccc1 +",[C][C][=N][N][Branch1][S][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=Branch1][C][=S][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.83751,0.801040916447,3.13664541560342 +203856,"N#CCOc1ccc(C(=O)/C=C/c2cnc(-c3ccccc3)s2)cc1 +",[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Branch1],4.60858,0.461558864938,2.3318160412346 +62035,"Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)Cc1ccc(F)c(F)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.22332,0.611169008985,3.68115210588869 +169030,"CCOC(=O)C1(C)CC[NH+]([C@@H](C)c2ccccn2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][NH1+1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C],1.3907,0.854867346332,4.13304331686024 +204921,"O=C(C[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][#C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.4971,0.430558938071,2.99987272506507 +135856,"O=C(C[C@H]1OC(=O)c2ccccc21)NC[C@@H]1CCCN(c2ncccn2)C1 +",[O][=C][Branch2][Ring1][C][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N],2.111,0.819372560093,3.15880212952192 +76696,"O=C(c1cccc(Cn2cccn2)c1)N1CCO[C@H](C(F)(F)F)C1 +",[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][N][C][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],2.3347,0.863365955294,2.8840442459501 +191019,"Cc1n[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring1][P],-1.16948,0.771131887579,2.70323740401389 +148581,"O=C(OCc1nc(C2CC2)cs1)C1(c2ccccc2)CCOCC1 +",[O][=C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N],3.8121,0.750925564598,2.59194445234167 +80785,"Cc1ccc(N(C)[C@@H](C)Cc2cccs2)c(N)c1 +",[C][C][=C][C][=C][Branch1][P][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][N][=C][Ring1][P],3.70612,0.825490023006,2.81927449691127 +245602,"CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)c(F)c1 +",[C][S][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],4.1084,0.709754131368,2.42159986807533 +76287,"COc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)Cc2cccs2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][O],1.2061,0.720356367908,3.89560638733216 +235029,"Cc1cccc2nnc(N3CCC[C@@H](C(=O)NCc4cccs4)C3)n12 +",[C][C][=C][C][=C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C][N][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],2.63202,0.778885190722,2.92790225230148 +199577,"Cc1ccc(Cc2nc(C(=O)Nc3ccc([N+](=O)[O-])c(C)n3)cs2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring1][#Branch2][=C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],3.90624,0.525817459329,2.3516307539526 +114026,"CC[C@@H](O)CC[NH2+][C@H](c1ccccc1)C(C)C +",[C][C][C@@H1][Branch1][C][O][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],2.1081,0.75021056873,3.9614472389483 +17707,"CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 +",[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring1][S],2.8181,0.916774307992,2.3720286979674 +117933,"Cc1cc2n(n1)CCN(Cc1ncccc1C(=O)[O-])C2 +",[C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][P],-0.03418,0.806244323672,3.0410558763631 +193986,"Cn1cc(C(=O)Nc2cccc(N3CCOC3=O)c2)c(C(C)(C)C)n1 +",[C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch2],2.9265,0.922128897224,2.47181912915323 +159840,"CC[C@H](NS(=O)(=O)CCC1CC1)c1ccccc1O +",[C][C][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2.5628,0.806196445253,2.80215793160364 +20238,"COc1ccccc1CC(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],4.70362,0.729174788976,1.93865677543189 +26347,"Cc1ccc(C)c(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],0.49914,0.793761324715,2.67600499094667 +5459,"CNS(=O)(=O)c1cccc([C@H](C)NC(=O)Nc2ccc(C)c(F)c2)c1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2],2.92492,0.754591063973,2.46704593605528 +175376,"Cn1ccnc1[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccc(F)cc1 +",[C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.997,0.523284656429,2.54050095947355 +24801,"O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 +",[O][=C][Branch1][C][O-1][C][O][C][C][=Branch1][C][=O][/N][=C][\S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.2921,0.663466392125,3.83178968830627 +58618,"O=C1CCC(=O)N1C[C@H](O)Cn1c2ccccc2c2ccccc21 +",[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],2.3044,0.751034395332,2.59980209564516 +195151,"CCc1cc(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 +",[C][C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1],2.4508,0.636410296587,2.21059431842838 +29161,"CCOC(=O)c1cc(C(=O)Nc2nc(C)cs2)cc([N+](=O)[O-])c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],2.78872,0.507588664759,2.12890680594087 +214037,"C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 +",[C][C@@H1][Branch2][Ring1][N][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C@@H1][Branch1][C][C][C][Ring1][O][NH1+1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S],2.8096,0.440685992328,4.1458320134715 +22470,"Cc1ccc(N2C[C@@H](C(=O)NCC3CCN(C(=O)c4ccccn4)CC3)CC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C],2.41152,0.805487037121,2.67462734496255 +69355,"CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCC(=O)O2)cc1Cl +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=C][Ring1][#C][Cl],2.4661,0.836171497976,2.71538570103605 +27333,"CC[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2cc(COC)ncn2)C1 +",[C][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring2][C][O][C][=N][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Branch1],1.6465,0.811424301937,3.22909511974544 +86737,"O=C(NCCc1nnc(-c2ccccc2)o1)N[C@H]1CCCC[C@@H]1O +",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O],1.8818,0.7819292197,2.90860772810735 +230736,"O=c1[nH]c(Cc2ccc(Br)cc2)nc2ccccc12 +",[O][=C][NH1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],3.2764,0.775458805618,1.95479104142662 +37304,"Cc1cc(C[NH+](C)C(C)(C)CO)c(OC(F)F)cc1C +",[C][C][=C][C][Branch1][#C][C][NH1+1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][C][C],1.69044,0.841818101922,3.98787419175458 +84802,"CCOC(=O)[C@@H]1CC[C@H](NC(=O)c2cccc(-c3ccoc3)c2)C1 +",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring1],3.4082,0.837414137443,2.92810437407008 +44697,"CCOC(=O)N1CC[N+](=C(N)Nc2nc(C)cc(C)n2)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][N+1][=Branch2][Ring1][Ring2][=C][Branch1][C][N][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][P],0.30464,0.616608484891,3.06838968757768 +156730,"CC[C@@H](C)CN(CC)C(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1 +",[C][C][C@@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=C][O][N][=Ring1][Branch1],3.89,0.795014919041,3.47566452981311 +166881,"Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+]3CCN(c4ccccc4F)CC3)cc2c1 +",[C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C@H1][Branch1][#C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1],2.57172,0.450221985649,3.87573007049255 +167144,"COC(=O)CCNC(=O)Cc1ccc2ccccc2c1 +",[C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.0616,0.850654892094,1.72389069417686 +32925,"CC(C)c1nn(C)cc1C[NH2+]CCCn1cnc2ccccc21 +",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.0469,0.682046394419,3.33004746528153 +178775,"COc1ccc([C@@H]2CN(C(=O)c3cc(=O)[nH]c([O-])n3)C[C@H]2NC(C)=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][O-1][=N][Ring1][Branch2][C][C@H1][Ring1][#C][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch2],-0.4036,0.780586449296,3.60563908375755 +127331,"Cc1cc(NC(=O)c2cccn(CC(=O)Nc3nc4c(s3)C[C@H](C)CC4)c2=O)no1 +",[C][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][=N][O][Ring2][Ring1][=N],2.61702,0.644053775017,3.05236551994714 +3555,"Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cc1S(C)(=O)=O +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][S][Branch1][C][C][=Branch1][C][=O][=O],3.20792,0.909687645067,2.13092747854623 +57117,"c1ccc(-c2ccc(Cc3nn4c(-c5cccnc5)nnc4s3)cc2)cc1 +",[C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O],4.5056,0.447364720744,2.22597040628247 +42475,"CC(C)c1nc([C@H](C)[NH2+][C@@H]2CC(=O)N(Cc3ccccc3)[C@H]2C)cs1 +",[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C@H1][Branch1][C][C][NH2+1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][S][Ring2][Ring1][=Branch1],3.0805,0.852148359639,4.18490594944393 +36951,"CC[C@H]1CCC[C@@H]([C@@H](Cc2ccccc2F)C(=O)[O-])C1 +",[C][C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][C],2.9507,0.822140985158,3.57983704712026 +3650,"CNC(=O)c1ccc(CN(C)C(=O)c2cc(OC)ccc2O)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2],2.0326,0.884356902774,1.8955544823117 +207015,"COc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3oc(C)nc3c2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][S],3.13642,0.757445198899,2.63293792386627 +231341,"C=CCNC(=O)[C@@]1(C#N)O[C@H]1c1ccccc1 +",[C][=C][C][N][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][#N][O][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.32248,0.631009186199,3.56216908837547 +57718,"O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1 +",[O][=C][Branch1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O],0.1842,0.895093063803,2.67382822981307 +10399,"CCc1nc2c(s1)[C@H](NCc1cccc(OCC(F)F)c1)CCC2 +",[C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][C][C][C][Ring2][Ring1][Ring2],4.5166,0.760831196241,3.12887968761841 +42042,"C[C@H]1[C@@H](C)N(C(=O)N[C@@H]2CCc3cc(Cl)ccc32)CCS1(=O)=O +",[C][C@H1][C@@H1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],2.5443,0.838897999776,3.82682723349387 +35630,"COC(=O)c1ccc(C)c(NC(=O)c2cc(Cl)ccc2F)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C],3.82642,0.847023257565,1.71387028026368 +116837,"Cc1nc(CNC(=O)c2ccc(C(C)(C)C)cc2)n[nH]1 +",[C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring1],2.34062,0.901596623242,2.16844586532151 +102979,"Cc1ccc(C)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][=C],3.84586,0.64673802727,3.02568870654322 +78823,"C[C@H](NC(=O)CNC(=O)c1cccs1)c1ccc(-c2cncnc2)cc1 +",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N],2.8123,0.697989150824,2.60480825269071 +163564,"C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3c(F)cccc3Cl)nnc12 +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][N][=C][Ring2][Ring1][=N][Ring2][Ring1][Ring2],3.7734,0.293859663188,2.59050328085748 +39469,"COc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(C=O)CC4)cc3C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O],1.41,0.585094874409,2.25942608474824 +163524,"Cc1cc(C)n(-c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][N],2.94214,0.490502519103,2.11700488399777 +163875,"CC(C)[NH2+][C@@]1(CO)CCC[C@H]1CCO[C@@H]1CCOC1 +",[C][C][Branch1][C][C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C][C@H1][Ring1][#Branch1][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1],0.685,0.729284292182,4.75944995715811 +193150,"COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3O)SC2=S)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][C][Ring1][=C][=S][C][=C][Ring2][Ring1][#Branch2],3.6308,0.540758626188,2.14452244242313 +142942,"C[C@@H](O)C[C@@H]1CCC[NH+]1Cc1ccc([S@](C)=O)cc1 +",[C][C@@H1][Branch1][C][O][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],0.7422,0.850578768356,5.06222656926699 +143488,"Cc1ccccc1-c1ccc(C[NH+]2CCN(C3CC[NH+](C)CC3)[C@@H](CCO)C2)cc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][C][NH1+1][C][C][N][Branch1][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][Ring2][C][C][O][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],0.79062,0.670092366903,4.74643449683279 +94029,"C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1cnn(C)c1 +",[C][C@@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1],3.5978,0.629352627465,2.42769084555754 +224062,"O=C(NC[C@@H](O)c1ccc(F)cc1)N[C@H]1CC(=O)N(C2CC2)C1 +",[O][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2],0.9216,0.765478575939,2.97768434681644 +225638,"COc1ccc(NC(=O)C(=O)NCCSc2ccc(Cl)cc2)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][Cl],3.849,0.426129071525,2.00308640101181 +214963,"Cn1cnc(S(=O)(=O)N[C@@H]2CCc3cc(Cl)ccc32)c1 +",[C][N][C][=N][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],2.0393,0.947602793471,2.96463067949761 +96189,"O=C(COc1ccccc1)N[C@H](Cc1ccccc1)C(=O)N1CCCC1 +",[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.4153,0.832574848993,2.18641474661784 +75921,"CCCC[NH+](C)[C@H](C)C(=O)NC(=O)Nc1ccc(C)cc1C +",[C][C][C][C][NH1+1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],1.65484,0.754488638067,3.72414991848048 +8441,"CCc1nn(C)cc1C(=O)N[C@@H](C)c1c(Cl)ccc(F)c1Cl +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl],3.9194,0.82636648302,3.03987336422085 +217002,"COCCN(C(=O)N1CC[C@H](C(=O)[O-])[C@H]1C)[C@@H](C)COC +",[C][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][Branch2][C][C@@H1][Branch1][C][C][C][O][C],-0.45,0.660323535336,4.1223137732599 +49000,"CCc1ncc(C[NH+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 +",[C][C][C][=N][C][=C][Branch2][Ring1][#C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][O][C][NH1+1][Branch1][C][C][C][C][=N][Ring2][Ring1][N],-0.006,0.692630795014,5.18730829128778 +21686,"O=C(C[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)Nc1cccc(F)c1 +",[O][=C][Branch2][Ring2][Ring1][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.8683,0.628127138774,3.11845546509893 +51661,"O=C(Nc1cnc(-c2ccccc2)s1)c1ccc(-n2ccnc2)cc1 +",[O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],4.2481,0.576611402439,2.25646433388974 +235965,"Cc1nc2ccc(NC(=O)C(=O)N3CCO[C@H](c4ccccc4F)C3)cc2o1 +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2][O][Ring2][Ring1][O],2.81392,0.683646325361,2.95957523096664 +7098,"CN(CC[C@H]1CCCCO1)C(=O)[C@H]1C=C(Cn2ccc3ccccc32)N=N1 +",[C][N][Branch1][O][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring1][#C],3.7772,0.757856728204,3.86957252874295 +9343,"CCS(=O)(=O)CCn1ccc(N[C@@H](C)c2cccc(Cl)c2)n1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][#C],3.1443,0.828439389321,2.87897270805567 +23430,"C[C@H]1CCC[C@H](NC(=O)NCCC[NH+](C)CC(F)(F)F)C1 +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2],1.3314,0.644012357897,4.34867648291866 +165520,"CC(C)Oc1ccc(NC(=O)c2cccs2)cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C],3.7876,0.881696405248,1.69548601422721 +47991,"CN1C(=O)[C@@]2(c3ccccc31)[C@H]1C[C@@H](C(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N +",[C][N][C][=Branch1][C][=O][C@@][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring2][Ring1][#Branch1][Branch1][Ring1][C][#N][C][#N],3.68304,0.679399623574,4.78677775152531 +224268,"C[NH2+][C@@H](C1CCCCC1)[C@H]1CCOC2(CCSCC2)C1 +",[C][NH2+1][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],2.8209,0.861018820913,4.96993382395393 +224783,"C[C@@H](c1ccncc1)N1CCC([NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)CC1 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1],2.1012,0.649378386048,4.03148024352087 +94579,"COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][C@H1][S][/C][=Branch2][Ring1][Ring2][=N][/N][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2],3.6466,0.55674294439,3.17597157712048 +9126,"C[NH2+]C[C@H]1C[C@H]1c1cccs1 +",[C][NH2+1][C][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1],1.0448,0.703905858372,4.67213793898599 +17749,"CC[NH+](CC)[C@@H](C)CNC(=O)c1cccc(OC)n1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2],0.1332,0.756939156125,3.81618367124861 +66824,"O=C(C[S@](=O)Cc1ccccc1)N1CCc2sccc2C1 +",[O][=C][Branch1][#C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],2.5817,0.866349502224,2.88844353876641 +81113,"O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.7738,0.397220484258,2.34741046305239 +3119,"CC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O +",[C][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][Ring2][Ring1][=Branch1][=O],1.0286,0.690354927242,2.92517498417438 +240301,"CCc1cc2c(CN3CCC[C@@H]3c3ccc(OC)cc3)cc(=O)oc2cc1O +",[C][C][C][=C][C][C][Branch2][Ring1][Branch1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][O],4.4067,0.637204122084,2.78788811558202 +154859,"NC(=S)Cc1ccc(S(=O)(=O)NCc2cscn2)cc1 +",[N][C][=Branch1][C][=S][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][S],1.4502,0.79242951834,2.39368749868814 +167470,"CCC[NH2+]C1CC(C(=O)[O-])C1 +",[C][C][C][NH2+1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch1],-1.5117,0.570978882715,4.99561837343251 +153194,"CC(C)N1CC[C@H](NC(=O)N(C)Cc2nc(C(F)(F)F)cs2)C1=O +",[C][C][Branch1][C][C][N][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O],2.3126,0.893027240124,3.31436616337091 +247584,"Cc1ccc(-c2nc(NC(=O)c3nccn4ccnc34)sc2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][S][C][=Ring1][P][C][C][=C][Ring2][Ring1][Branch2],3.72194,0.59437517967,2.45811662079203 +28615,"Cn1ccs/c1=N\C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 +",[C][N][C][=C][S][/C][Ring1][Branch1][=N][\C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P],2.9216,0.739540628865,2.56905256638674 +187219,"Cn1ncnc1/N=C(\[O-])N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 +",[C][N][N][=C][N][=C][Ring1][Branch1][/N][=C][Branch1][C][\O-1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],1.4401,0.523397832124,3.51347203406723 +85910,"CC1(C)C[C@H]2C[C@](C)(CN2c2cncc(/C(N)=[NH+]\NC(=S)N3CCCC3)n2)C1 +",[C][C][Branch1][C][C][C][C@H1][C][C@][Branch1][C][C][Branch2][Ring1][P][C][N][Ring1][=Branch1][C][=C][N][=C][C][Branch2][Ring1][C][/C][Branch1][C][N][=NH1+1][\N][C][=Branch1][C][=S][N][C][C][C][C][Ring1][Branch1][=N][Ring1][P][C][Ring2][Ring1][O],0.5528,0.300444737255,5.09034176902753 +81486,"CC[C@@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccc(OC(F)F)cc1 +",[C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.2803,0.861738943232,3.38500490886154 +207898,"C[C@H]1CCC[C@H](NC(=O)C(=O)Nc2cccc(C(=O)N3CCCC3)c2)[C@@H]1C +",[C][C@H1][C][C][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch2][C],2.802,0.797099577602,3.0224201603569 +127230,"Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)[NH+](C)C)o2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],2.8194,0.714744705877,3.51480095955142 +201567,"C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCS(=O)(=O)CC1 +",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],1.0222,0.916152450561,2.62890620552157 +226856,"CC[NH2+][C@@]1(CO)CCC[C@@H]([NH+](CC(C)C)C(C)C)C1 +",[C][C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C][C@@H1][Branch1][#C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][S],0.1927,0.623820669597,5.82547227993337 +104150,"CCCCOc1ccc(CN2CCO[C@H](c3nc(C)cs3)C2)cc1 +",[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][O][C@H1][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1],4.20392,0.675878162679,2.69877147930498 +166344,"Cc1cc(OCC(=O)Nc2sccc2C(=O)[O-])ccc1Cl +",[C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][Cl],2.09092,0.916884545993,2.47658420398655 +190968,"C=CCn1c(=O)oc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc21 +",[C][=C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],1.557,0.663971716432,3.24115318077293 +159167,"CC[C@@H]([NH2+][C@@H]1CCCCC1(C)C)c1ccc2c(c1)CCO2 +",[C][C][C@@H1][Branch1][=C][NH2+1][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],3.6048,0.87696718689,4.14074920389016 +162349,"O=C(CCC1CCCC1)Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12 +",[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],5.5022,0.375020553873,2.23753585571994 +49283,"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccco3)C2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][C][C@@H1][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][C][C][Ring1][P],-1.3428,0.744356560491,5.70433029621328 +71787,"Cc1noc(C)c1[C@H](C)[NH2+][C@H](C)c1nccs1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1],2.13354,0.909955372877,4.38612645335092 +231307,"O=C(/C=C/c1c(Cl)nc2sccn12)NCCc1cc(F)cc2c1OCOC2 +",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][Branch1][C][Cl][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1],3.4269,0.64446604772,2.98646915710429 +57390,"CCN(CCC#N)C(=O)Cn1nnc(-c2ccsc2)n1 +",[C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2],1.16378,0.806380621641,2.6855546617882 +176054,"COCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)c1C#N +",[C][O][C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring1][C][#N],4.6899,0.512860376446,2.43866567112289 +203783,"COc1ccc2c(c1)[C@](O)([C@@H]1CC[C@H](C)[C@@H](C)C1)CC2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][C][O][Branch1][#C][C@@H1][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][#C],3.9013,0.85677639188,3.68365008710944 +112769,"O=C(Nc1ccc(CC(=O)N2CCCCC2)cc1)c1ccc(N2CCCOC2=O)cc1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=N],3.8406,0.770640081441,2.12688985744855 +38565,"C[C@@H](C(=O)N(C)[C@H](C)c1cccnc1)n1c([S-])nnc1-c1cccs1 +",[C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][C][S-1][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1],3.088,0.63622118211,3.83758484161266 +159834,"COc1ccccc1CN1CCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]2C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][N][C][Ring1][S],1.2525,0.88280636882,3.01470000644782 +242564,"O=C(CSc1nnc(N2CCCC2)s1)NC[C@@H]1CCCO1 +",[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1],1.5256,0.806430289403,2.77227646802647 +76447,"CC(C)C[C@@H](C[NH+](C)C)NC(=O)C(=O)Nc1ccc2[nH]ncc2c1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.1768,0.583189721857,3.68509391686742 +172733,"O=C(C1=NC=C(c2csc(NC[C@H]3CCCO3)n2)C1)N1CCCC1 +",[O][=C][Branch2][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][N][C][Ring1][P][N][C][C][C][C][Ring1][Branch1],2.542,0.888033692363,3.37895645995813 +188860,"CC[NH+](C)C[C@@H]1CCN(C(=O)Nc2ccc3c(c2)CCO3)C1 +",[C][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][P],1.0099,0.884193540258,3.84332641317222 +25007,"CC[NH2+][C@H]1[C@@H](C[NH+]2CC[C@H](COC)C2)CCC1(C)C +",[C][C][NH2+1][C@H1][C@@H1][Branch1][=C][C][NH1+1][C][C][C@H1][Branch1][Ring2][C][O][C][C][Ring1][Branch2][C][C][C][Ring1][=C][Branch1][C][C][C],-0.0743,0.716119126413,6.01279638058774 +69722,"COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],3.4375,0.901801866555,1.77616524546159 +169047,"COCCOc1ccccc1C=O +",[C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],1.5243,0.51361998998,1.79090170427078 +50669,"COC(=O)c1ccsc1NC(=O)[C@@H](C)c1ccsc1 +",[C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1],3.3384,0.864022515133,2.88566551226681 +212377,"O=C(NC[C@@H](CCO)c1ccccc1)[C@@H]1C[C@@]12CCCc1ccccc12 +",[O][=C][Branch1][P][N][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@@][Ring1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.563,0.817402395354,3.83649477509623 +192674,"CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cn(C)nc1OC +",[C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][O][C],3.0913,0.59900530209,2.37777494969227 +170632,"CCN([C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1cn(C)c(C)n1 +",[C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1],2.63942,0.846132425669,2.95953751024432 +234064,"Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCO[C@H](C)C2)c1 +",[C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],1.11634,0.828917667878,2.93901210449869 +28993,"Cc1ccc(N(CCC#N)C(=O)CSC2=N[C@H](C)CS2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][S][C][=N][C@H1][Branch1][C][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C],3.77462,0.78914875661,3.40757842081627 +44317,"C[C@@H]1CSCCN1C(=O)Cl +",[C][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][Cl],1.7825,0.420566300952,3.4942134632359 +40213,"CCc1ncc2c(n1)C[NH+](CCCS(=O)(=O)c1ccccc1)CC2 +",[C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],0.844,0.855284503023,3.96059206220035 +236198,"Cc1cc(C)n(CCNC(=O)CCSc2ccccc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring2],2.79854,0.795136474681,2.06823208197063 +77475,"COc1ccc([C@@H]2C[C@H](C)[NH+](Cc3cnc(-c4cccnc4)s3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C@@H1][C][C@H1][Branch1][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.1746,0.743060057788,4.16828542887323 +106928,"CC[C@H](C(=O)N(C)Cc1nc(-c2ccncc2)no1)n1cccn1 +",[C][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=N][Ring1][Branch1],1.9378,0.691361869704,3.10143219597961 +104221,"CC(C)c1cnc(CN2C[C@@H](c3ccc(F)cc3)C[C@H]2C)o1 +",[C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Ring1][N][C][O][Ring2][Ring1][Ring1],4.3151,0.807331166103,3.30737561558272 +182498,"CC[NH+](CCNC(=O)C(=O)Nc1cccc(F)c1C)C1CC1 +",[C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1],0.25602,0.675969261297,3.74869412041381 +77363,"CSC[C@@H](C)NC(=O)Nc1ccc(C)c(F)c1 +",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],3.00712,0.860004791515,2.57065359924821 +28576,"CC1(C)C(=O)[C@]2(C(=O)N3CCN(C(=O)[C@@]45CC[C@@H](C4)C(C)(C)C5=O)CC3)CC[C@H]1C2 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][C@][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][C][C][C][C@H1][Ring2][Ring1][N][C][Ring2][Ring1][=Branch2],2.448,0.65048449179,5.22878046125595 +151383,"C[C@@H](Nc1ccc(C(N)=O)nn1)c1ccc(F)c(F)c1 +",[C][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],2.0268,0.900563844816,2.73485299218492 +152842,"Cc1cc(NC(=O)CCN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)no1 +",[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][N],1.29582,0.817041855185,2.80906689353949 +99152,"O=C(NCC[NH+]1CCCC1)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 +",[O][=C][Branch1][O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=C][Ring2][Ring1][=Branch1],3.16,0.617286615105,3.55326977609445 +185032,"O=C(Nc1cccc(NC(=O)c2cccnc2Cl)c1)c1ccccc1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2396,0.66271587742,1.70586854386895 +51242,"CSc1ccc(C)c(/C([O-])=N/S(=O)(=O)CCCF)c1 +",[C][S][C][=C][C][=C][Branch1][C][C][C][Branch1][P][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][F][=C][Ring1][P],1.51322,0.458025220821,3.35574034623945 +148202,"CC(C)[NH2+][C@](C)(C[NH+]1CCC(C)(C)C1)C(=O)[O-] +",[C][C][Branch1][C][C][NH2+1][C@][Branch1][C][C][Branch1][#C][C][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-2.2184,0.609637616248,6.09836279466918 +237422,"Cc1ccc([C@H](C)NC(=O)CNc2ccc(F)c(C(=O)N(C)C)c2)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][C],3.43364,0.800795167255,2.54467286837382 +67017,"CC(C)N1C(N)=[NH+]C[C@]1(C)c1ccccc1OC(F)F +",[C][C][Branch1][C][C][N][C][Branch1][C][N][=NH1+1][C][C@][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F],0.6225,0.867914839979,4.01028809708003 +168670,"C[NH2+][C@H]1CC(C)(C)c2c(C)cc(Cl)c(C)c21 +",[C][NH2+1][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][Ring1][=C],2.87244,0.769110440855,4.32216583198198 +144844,"CSc1ccc(NC(=O)[C@H](C)[NH+]2CCC(N3CCO[C@H](C)C3)CC2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2],1.5035,0.770000303937,4.1549115178281 +193285,"COc1ccc(N2CCC[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C2)nn1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][O],1.9801,0.68731287012,2.79780419153561 +86273,"O=C(CCSc1ccc2c(c1)OCCCO2)NCc1ccccc1 +",[O][=C][Branch2][Ring1][Branch1][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6465,0.792135195598,2.03927614093476 +233894,"CC[C@H](C)n1ncc(C(=O)N2CCC(c3nc(C)no3)CC2)c1C1CC1 +",[C][C][C@H1][Branch1][C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1],3.44272,0.801813084874,3.19815026322812 +18677,"COc1ccc(-c2[nH+]c([C@H]3CC(=O)N(CC(C)C)C3)[nH]c2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][NH1+1][=C][Branch2][Ring1][Ring1][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][NH1][C][=Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1],2.78472,0.911797654886,3.72016457755002 +137439,"CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccc(F)cc4)CC3=O)cc2)CC1 +",[C][C][C][C][N][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][#C],3.2379,0.732036715488,2.58856789023837 +152864,"CC[C@@H](NCc1cnc(C(C)(C)C)s1)c1nc(C(F)(F)F)cs1 +",[C][C][C@@H1][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2],5.1568,0.766734216301,3.37279917143662 +28060,"Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N],3.00712,0.591273039235,2.04980085141412 +83271,"CCC[C@@H](NC(=O)[C@@H]1CCN(C(C)=O)C1)C(=O)OC +",[C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][=Branch1][C][=O][O][C],0.3127,0.746478078379,2.74993538671102 +228024,"Cc1ccc(N2C[C@@H](C(=O)N3CCC(c4nc(-c5ccc(F)cc5)no4)CC3)CC2=O)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][P][N][C][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][S][C],4.25164,0.555745374803,2.84967369545974 +125918,"Cc1ccc2[nH]c(CSCC(=O)Nc3ccc(F)cc3)cc(=O)c2c1 +",[C][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.84752,0.706874131737,2.18308612241716 +189074,"CC[C@@H](C)NC(=O)c1cccc(-c2ccc(N3CCOCC3)[nH+]c2)c1 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1+1][=C][Ring1][N][=C][Ring2][Ring1][C],2.5326,0.908405154032,3.39891199940369 +24104,"O=C(CC[NH+]1CC=C(c2ccc(O)cc2)CC1)Nc1cc(Cl)ccc1Cl +",[O][=C][Branch2][Ring1][Branch2][C][C][NH1+1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],3.3998,0.716253674968,3.63279825684871 +7271,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(-n3nccn3)cc2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][=Branch1],-0.6124,0.672855438345,3.98725379688274 +163306,"CC[NH2+][C@@H](C)c1cc(F)ccc1Sc1cccc(F)c1 +",[C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.7603,0.861950414806,3.49611034982728 +10109,"C[C@@H](Cc1nc2ccccc2s1)NCc1ncn(C)n1 +",[C][C@@H1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1],2.1456,0.783720681994,3.13916051087313 +27017,"O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/n2cnnc2SCc2ccccc2)c1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][/C][=N][/N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O],3.1974,0.244831565794,2.60452350826267 +232330,"COc1c(C)cnc(C[C@]2(C[NH3+])CCC(C)(C)[C@H]2O)c1C +",[C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C@][Branch1][Ring1][C][NH3+1][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][O][=C][Ring2][Ring1][C][C],1.65874,0.894093738504,4.33085491817588 +218425,"CCn1nc(C)c(C[NH+]2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)c1C +",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][NH1+1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C],0.74544,0.82869144301,4.51239524053988 +179762,"Cc1ccccc1[C@@H]([NH2+]CC(C)(C)NS(C)(=O)=O)C1CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring1][NH2+1][C][C][Branch1][C][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Ring1][Ring1],1.33732,0.806793458686,3.76972938365922 +236791,"Cc1nnc(C[NH+]2CCC3(CC2)CC(=O)N(Cc2c(C)noc2C)C3)o1 +",[C][C][=N][N][=C][Branch2][Ring2][Ring1][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][S][O][Ring2][Ring1][=Branch2],0.58046,0.874222201682,4.43717746682793 +59259,"COc1cccc(-c2cc(C[NH2+][C@@H]3CCOC4(CCOCC4)C3)on2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Ring2][C][NH2+1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][O][N][=Ring2][Ring1][C][=C][Ring2][Ring1][Branch2],2.1418,0.888862625701,4.31750016676691 +111143,"CCOC(=O)C1(C)CCN(C(=O)c2[nH]nc(C3CC3)c2Cl)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl][C][C][Ring2][Ring1][C],2.7459,0.851216348572,2.89865405868812 +145008,"Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2cc3occc3n12 +",[C][C][=N][N][Branch2][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][#Branch2][Ring1][Branch2],2.64722,0.568208559928,2.48007980799187 +196774,"COc1cc(C=O)cc(Cl)c1O[C@@H](C)[C@H](C)O +",[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O],2.3092,0.825023528635,3.08372985760624 +148621,"CC1(C)CCSC[C@@]1(O)c1cccc2ccccc12 +",[C][C][Branch1][C][C][C][C][S][C][C@@][Ring1][#Branch1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.1905,0.806647260279,3.12173919393106 +226696,"C[C@@H](NC(=O)C[C@H]1CCc2ccccc21)c1noc(Cc2ccccc2)n1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],3.9577,0.696809092772,3.05839472932717 +127667,"COc1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.6121,0.888664225506,2.35218280460358 +43596,"Cc1ccc(SCc2n[nH]c3c2[C@H](c2cccs2)C(C#N)=C(N)O3)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][S][S][C][C][=N][NH1][C][=C][Ring1][Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch2],4.2901,0.63226392048,3.47091102192148 +135761,"C[C@H](NC[C@H]1CCCc2ccccc21)c1ccc(S(N)(=O)=O)cc1 +",[C][C@H1][Branch1][P][N][C][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],3.1047,0.864152210544,2.84937399830774 +89406,"COc1cccc(-c2cc(C(=O)N3CCC[C@@H]3c3cc(C(C)C)no3)on2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][O][N][=Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],4.4389,0.621851378163,3.01319446173587 +41590,"CN(C(=O)c1ccccc1NC(=O)[C@@H]1CCCS1)C1CCCCC1 +",[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],3.9254,0.868520002949,2.78756798193279 +8533,"Cc1ccc2nc(C)c(C)c(C(=O)NCC[NH+]3CCC(CO)CC3)c2c1 +",[C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],1.17706,0.762986708286,3.48323707639727 +130654,"COc1ccccc1OC(=O)COc1ccc(Cl)cc1Cl +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.9864,0.593780115116,1.72425040009319 +164928,"CCN(CC)c1ncc(CN2CCO[C@@H]3CCCC[C@@H]32)s1 +",[C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][S][C][N][C][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][S][Ring1][S],3.1327,0.82418117856,3.42384631612219 +58280,"CC[NH+](CC)[C@H](CNC(=O)Nc1cccnc1)c1ccsc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],1.9306,0.734490923905,3.81438466986436 +165516,"C[C@@H](NC(=O)Nc1cccc(N2CCCCCC2)c1)C(=O)NC(C)(C)C +",[C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],3.4917,0.752254065442,2.50680948345994 +146903,"O=C1C[C@@H](c2ccccc2F)c2c(n[nH]c2-c2ccccc2)N1 +",[O][=C][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][=C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1],3.6899,0.737497750911,2.88719049027666 +196938,"COc1ccc2c(c1)O[C@@]1(CCC(=O)N([C@@H](C)C(=O)[O-])CC1)CC2=O +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@@][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1][=O],0.5501,0.808411197453,4.10255764975132 +199301,"C[C@@H](OC(=O)Cc1csc(N2CCNC2=O)n1)c1nccs1 +",[C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=N][Ring1][O][C][=N][C][=C][S][Ring1][Branch1],1.9761,0.847303269115,3.32847477975447 +199914,"O=C(COc1ccc(Oc2ccccc2)cc1)NNC(=O)c1cccnc1 +",[O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],2.7139,0.654392066026,1.85631758793344 +164405,"Cc1ccc(C)c(NC(=O)CCNc2nccc(N3CCC(O)CC3)n2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=N][=C][Ring2][Ring1][#Branch2],2.49524,0.723992869895,2.28505763016969 +62376,"Cc1noc(-c2ccc(C(=O)Nc3cccn(C)c3=O)cc2)n1 +",[C][C][=N][O][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1],1.99602,0.802882803658,2.12518853037028 +121104,"CNC(=S)n1nnc2cc(Cl)ccc21 +",[C][N][C][=Branch1][C][=S][N][N][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],1.4371,0.697748790968,2.56992082237853 +240489,"C[C@@]1(NC(=O)c2ccc([N+](=O)[O-])o2)CCS(=O)(=O)C1 +",[C][C@@][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][C],0.4948,0.651198995632,3.2513140053941 +68760,"CC(C)c1ccc(NC(=O)C(=O)NC[C@]2(O)CCc3ccccc32)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],2.6987,0.737207655453,2.77713424636827 +230298,"C[C@@H](CNC(=O)N1CCC(NS(C)(=O)=O)CC1)[NH+]1CCC[C@@H](C)C1 +",[C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],-0.5871,0.63765119279,4.47732845631824 +5865,"Oc1cccc(C[NH+](Cc2c[nH]nc2-c2cccnc2)CC2CC2)c1 +",[O][C][=C][C][=C][C][Branch2][Ring1][O][C][NH1+1][Branch1][P][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2],2.1724,0.62188898315,4.08277959687472 +114002,"CCOC(=O)N1CCC(Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring1][=C][C][C][Ring2][Ring1][Branch1],4.3242,0.687457922229,2.33535600768228 +36835,"C(#CCN1CCCC1)C=C(c1ccccc1)c1ccccc1 +",[C][#Branch1][#Branch2][#C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2175,0.733663304119,2.31410587466927 +126356,"Cc1nn(C)cc1[C@@H](C)NC(=O)NCC1(C)Cc2ccccc2C1 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.89382,0.900073290104,3.1383781251964 +25031,"CC[C@@H]1CCC[C@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1 +",[C][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1],2.81,0.905851265848,3.16462766542862 +143991,"O=C(/C=C/c1ccc2c(c1)OCO2)NCC#CCOc1ccccc1F +",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.7662,0.65964584669,2.50523009675111 +237197,"CSC[C@H]1CCN(S(=O)(=O)c2c(C)sc3ccccc23)C1 +",[C][S][C][C@H1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C],3.58332,0.83175745097,3.04672400556274 +205773,"CCC[C@H]1C[C@H]1NC(=O)c1ccnc(F)c1 +",[C][C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1],2.1391,0.795769989649,3.12507636649863 +159401,"CN(CC1CC[NH+](C[C@@H](O)c2ccccc2)CC1)C(=O)C[C@H]1C=CCC1 +",[C][N][Branch2][Ring1][=Branch2][C][C][C][C][NH1+1][Branch1][=C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1],1.8296,0.736488143751,4.29522876522935 +95176,"Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(Cc1ccccc1)[C@H](C)c1ccccn1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],4.39014,0.636840667266,3.2957228554819 +125112,"CCn1cc(CC(=O)N[C@H](CO)c2ccco2)c2ccccc21 +",[C][C][N][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],2.6465,0.732505517621,2.80835333340368 +3560,"CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 +",[C][C][C@@H1][Branch1][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.9467,0.641388386094,2.85228092708481 +232546,"CN(Cc1cc(Br)ccc1F)C(=O)C[C@@H](O)c1ccccc1 +",[C][N][Branch1][=C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.6703,0.853712412365,2.52538960591192 +158200,"Cc1ccc2ncc(C(=O)N[C@H]3CCO[C@@]4(CCSC4)C3)n2c1 +",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1],2.42722,0.918096746902,4.22134644112845 +51132,"COc1ccccc1C[C@@H](C)CC(=O)N1CCC[C@@H](n2cncn2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O],2.7191,0.805878425976,3.1375652811731 +84263,"CCOc1ccc(COc2ccccc2OC)nc1 +",[C][C][O][C][=C][C][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][S],3.0679,0.789565926282,1.75913481765039 +151570,"Cc1nc2c(cnn2C(C)C)cc1C(=O)OCc1cccnc1 +",[C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.07262,0.684328099109,2.34224722859514 +107063,"CCOC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C(=O)N3CCCCC3)cc2)n1 +",[C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][=Ring2][Ring1][O],4.95894,0.513165677923,2.21043967984311 +63785,"N#Cc1ccc(C(=O)N[C@@H](CO)c2ccccc2F)[n-]1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N-1][Ring2][Ring1][C],1.11798,0.883978412187,3.90385485532178 +156744,"COc1ccc([C@@H]2[C@H](C(=O)NC[C@](C)(O)C(C)C)CCC(=O)N2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][Ring2][Ring1][Branch2],2.1279,0.815554041966,3.49412244448919 +226107,"CC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.375,0.882399233144,2.39387800872836 +2539,"C=C(C)Cn1ccc(-c2ccsc2)n1 +",[C][=C][Branch1][C][C][C][N][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2],3.1877,0.691735169526,2.70230558569214 +14427,"Cc1nccn1-c1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],2.02952,0.850680599877,2.71840810968046 +53284,"CCC(=O)Nc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P],2.8921,0.867156272745,1.94428174306318 +196152,"Cc1nc(C[NH+]2CCN(Cc3cc(C)n(-c4nccs4)c3C)CC2)no1 +",[C][C][=N][C][Branch2][Ring2][Ring1][C][NH1+1][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch2],1.14276,0.735966031497,3.83493656638674 +78154,"CCN(C)C(=O)[C@H]1CSCN1C(=O)c1ccc(F)c(F)c1F +",[C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F],2.0973,0.799389477003,3.10311743201746 +44954,"Cc1nn(C)c(N2CCN(C(=O)[C@H]3CCCO3)CC2)c1[N+](=O)[O-] +",[C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],0.46432,0.604819595572,2.97998322850858 +68426,"Cc1ccc(C)c(NC(=O)C(=O)NCC2CCN(c3ncccn3)CC2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch2],2.06474,0.811597348564,2.21620268511475 +221567,"C#CCC[C@H](O)[C@](C)(CC)[NH+]1CCCC1 +",[C][#C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][C][NH1+1][C][C][C][C][Ring1][Branch1],0.6081,0.650445044877,5.43407436830319 +54595,"Cc1cc(NC(=O)C[NH+](C)C[C@@H]2CCCO2)no1 +",[C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][O][Ring1][P],-0.38478,0.778758464863,4.2279579777757 +202541,"Cc1ccc(NC(=O)NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=N],3.62564,0.62845793152,2.29809466622235 +2037,"CC(C)C[C@@H]1C(=N)NC(=O)N1CC1CC1 +",[C][C][Branch1][C][C][C][C@@H1][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring1],1.81357,0.733678965831,3.66405157433866 +194537,"Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NC(=O)c1cccnc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],3.76042,0.888825614205,2.72378789694694 +210600,"C[NH+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc(F)c(F)c1 +",[C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2],0.78798,0.829543293443,4.18678042695505 +156434,"CCOC(=O)C1=C(NC(=O)NC(=O)c2ccccc2)c2ccccc2CC12CCCCC2 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1],4.607,0.660853461438,3.01550962936881 +100788,"CCOC(=O)c1csc(-c2ccccc2Cl)n1 +",[C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N],3.6402,0.776367642727,1.87900408184056 +59392,"C[C@@H](Cc1ccccc1)[NH2+][C@H]1CCOC2(CCCCC2)C1 +",[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O],3.0629,0.894461590206,4.35111582319662 +38855,"Cc1ccc(-n2c(C)cc(/C=N\NC(=O)CN3CCOCC3)c2C)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][#C][N][C][Branch1][C][C][=C][C][Branch1][P][/C][=N][\N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][C][=C][Ring2][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],2.09306,0.457135976841,2.45769910955541 +155342,"C[C@@H]1CC(=O)CC[C@@H]1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1 +",[C][C@@H1][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1],4.278,0.842325281356,3.46525466308323 +214672,"Cc1cn(CC(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)c2ccccc12 +",[C][C][=C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1],3.33872,0.576350927053,2.20724667189719 +53930,"CSc1ccc(/C=N/NC(=O)CCCc2ccccc2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][Ring1][/C][=N][/N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.8815,0.463187211576,1.91875268410983 +57866,"COC(=O)c1ccc(CN(C)C(=O)C[NH+]2CCS[C@H](C(C)C)C2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1+1][C][C][S][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],1.0879,0.777181218663,4.17353885976842 +95800,"CS(=O)(=O)CC(=O)N[C@@H]1CC[NH2+]C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][C][NH2+1][C][Ring1][Branch1],-2.5171,0.566112906923,4.52837842532379 +20299,"c1ccc(OCc2nc(CNc3cnn(-c4ncccn4)c3)cs2)cc1 +",[C][=C][C][=C][Branch2][Ring1][P][O][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2],3.3099,0.532482641733,2.47061943029206 +199158,"CC(C)Sc1nnc2ccc(-c3cccnc3)nn12 +",[C][C][Branch1][C][C][S][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N],2.6868,0.682570550183,2.47370964282522 +150784,"CCCCC(=O)c1cc(C)c(C)cc1C +",[C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],3.98476,0.654093456455,1.83732158034238 +49788,"C[C@]1(C(=O)c2ccc3ccccc3c2)CCCO1 +",[C][C@][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][O][Ring1][P],3.5916,0.731046213976,2.76363181052074 +21115,"CC[NH2+][C@H](C)c1cccc(OCC[NH+](C)C)c1 +",[C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][=C][Ring1][N],-0.1458,0.701644741905,4.62593921086139 +21909,"O=C(Nc1ccc2c(c1)COC2)[C@@H]1CSc2ccccc21 +",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.5448,0.899258049783,2.98023453254259 +191881,"COc1ccccc1[C@]1(CC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)CC(=O)N(C2CCCC2)C1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],4.4518,0.575509390928,4.48926265577641 +79710,"Cc1ccc(S(=O)(=O)c2cc3c(cc2NC(=O)COc2ccc(F)cc2)n(C)c(=O)n3C)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][P],3.17482,0.447718919851,2.37819385838046 +198852,"CCOc1c(CN2C[C@H]3CCC[NH+]3C[C@@H]2C)c(C)nn1CC(C)C +",[C][C][O][C][=C][Branch1][S][C][N][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][Branch1][C][C][=N][N][Ring1][P][C][C][Branch1][C][C][C],1.49762,0.863789488755,4.86040794697684 +137925,"Cn1cc([C@H](O)CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1 +",[C][N][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1],1.1834,0.572287760775,2.65609729821961 +38216,"COc1nc(N2CCN(C(=O)C3CCC3)CC2)ncc1Br +",[C][O][C][=N][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][=N][C][=C][Ring2][Ring1][C][Br],1.6964,0.832716243853,2.31071715367858 +54475,"CC[C@H](CC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(C)cc1 +",[C][C][C@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.46082,0.79272464506,3.13536642940605 +168526,"COc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccccc4F)[C@H]32)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=N][N][Ring1][Branch1][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][Ring1][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O][C],4.9081,0.417779490354,3.56758583566034 +182054,"CC[C@H](C(=O)N1CC[C@@H](O)C1)c1cccc(C(F)(F)F)c1 +",[C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.7922,0.926652498494,2.93861313101567 +134161,"O=c1ccc2ccc(OC3CC[NH2+]CC3)cc2o1 +",[O][=C][C][=C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][=N][O][Ring1][P],0.8976,0.813027431108,3.39082993978001 +108855,"Fc1nc(F)c(F)c(NCc2nncn2C2CC2)c1F +",[F][C][=N][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][F],2.1765,0.693651777789,3.00736166951731 +20774,"CC[NH2+][C@@H](C[C@@H]1CCCO1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 +",[C][C][NH2+1][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],1.1108,0.809960386363,4.71754239480175 +107746,"COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1[O-] +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1][O-1],2.7552,0.553569687309,2.95510207229704 +143463,"CC[C@@H]1CCC[NH+]1[C@@H]1CCc2ccc(OC)cc2[C@@H]1O +",[C][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C@@H1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Ring1][N][O],1.5007,0.885593458232,4.76677223864212 +204637,"O=C(Nc1cc(Cl)ccc1Cl)[C@H]1Cc2ccccc2O/C1=N\O +",[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][/C][Ring1][#Branch2][=N][\O],3.9709,0.613323022052,3.03352497407071 +86448,"O[C@H]1C[C@@H](c2cc(F)ccc2F)N(Cc2cnc(C3CC3)s2)C1 +",[O][C@H1][C][C@@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring2][Ring1][=Branch1],3.6066,0.903129229624,3.43561156944958 +56626,"C[C@@H](CNCc1c(F)cccc1Cl)[NH+]1CCCC1 +",[C][C@@H1][Branch1][S][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][NH1+1][C][C][C][C][Ring1][Branch1],1.6359,0.839452490891,4.11602799917372 +217310,"COc1cc([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c(OC)c2c1OCO2 +",[C][O][C][=C][C][Branch2][Ring1][O][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][Ring1][=Branch2][O][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=O][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch2][O][C][O][Ring1][Branch1],1.09618,0.774445299188,3.65145346252605 +206981,"N#CCc1noc2cc([N+](=O)[O-])ccc12 +",[N][#C][C][C][=N][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][N][Ring1][=Branch2],1.80208,0.551370498265,2.60462432759512 +164481,"CN1C(=O)/C(=N\Nc2ccc(Cl)cc2Cl)c2ccccc21 +",[C][N][C][=Branch1][C][=O][/C][=Branch1][#C][=N][\N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],3.786,0.830201353329,2.1249017690632 +52483,"CC(=O)c1ccc(NC(=O)CCNC(=O)N(C)Cc2ccccc2)cc1C +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C],3.36782,0.722604605777,1.98236226953033 +236245,"CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NC2CCCCC2)cc1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N],4.1622,0.594124765514,2.77966925453984 +232622,"CCN(CC)C(=O)CCC(=O)Nc1cccc(-n2nc(C)cc2C)c1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],3.07624,0.830560814436,2.13008401209637 +29994,"CCc1cc(=O)[nH]c(-c2ccc(N[C@@H]3CCN(C(=O)OC)C3)nc2)n1 +",[C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][C@@H1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][N][=C][Ring1][S][=N][Ring2][Ring1][#Branch1],1.6469,0.882735286998,3.12895842410575 +105866,"O=C(Nc1ccc(N2CCCCC2)cc1)c1csc(-c2ncccn2)n1 +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O],3.8427,0.736541035459,2.16892019875437 +34851,"Cc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C3=C([O-])CCCC3=N2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][Branch1][Ring1][C][#N][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][O-1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=N],4.0316,0.761354516733,3.62334919668081 +27406,"C[C@@H]1CC[C@@H](C)[NH+]1CCN1CCN(Cc2cc(O)ccc2[N+](=O)[O-])CC1 +",[C][C@@H1][C][C][C@@H1][Branch1][C][C][NH1+1][Ring1][=Branch1][C][C][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][P],0.8737,0.588567865824,4.09337546280574 +116508,"C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)C2=NC=CC2)C1=O +",[C][C@@][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][C][=N][C][=C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1][=O],1.6593,0.858359310832,3.36374356721707 +103229,"CCSc1cncc(N(C)C[C@H](C)O)n1 +",[C][C][S][C][=C][N][=C][C][Branch1][O][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][=N][Ring1][N],1.4056,0.778704381971,3.40710410717168 +215409,"Cc1ccc(NC(=O)Cn2cc(I)c(=O)c(I)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],3.00462,0.661208498526,2.46657118000682 +58897,"C[C@H]1CN(C(=O)c2ccc(CNC(=O)[C@@H](C)[NH+]3CCCCCC3)cc2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][N],1.3996,0.790888404971,4.08313879319109 +171888,"CCOc1cc2c(cc1NC(=O)c1cnn(C(C)C)c1C)O[C@H](C)C2 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][O][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2],3.74682,0.871839972429,2.9418051432164 +15122,"COc1ccccc1-n1nc(C(C)C)nc1CCc1cccnc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.5795,0.678774294964,2.30762477723417 +87190,"CC[C@](C)([NH3+])C(=O)Nc1cc(Cl)cc(Br)c1OC +",[C][C][C@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][C],2.4602,0.886262116553,3.45774828414532 +18645,"Cc1cc(N2CCCCC2)cc(=O)o1 +",[C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][Ring1][=N],1.93852,0.686960064398,2.20828173953829 +249196,"Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][C][N][Branch1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C],2.30922,0.798552046373,2.63969181216322 +180882,"CN(C)c1nc(N)nc(COC(=O)c2cc3ccccc3c(=O)[nH]2)n1 +",[C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring2][Ring1][=Branch1],0.7183,0.676543667004,2.52004640101181 +70100,"CN(Cc1ccccc1O)C(=O)CSCc1cccnc1 +",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.679,0.88749887214,2.13900900504755 +117240,"CCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nn2cnnc2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1],0.6002,0.818475538285,2.92751638726935 +99325,"Cc1nsc(N(C)C(=O)[C@@H]2CC(=O)N(C)C2)c1C(=O)[O-] +",[C][C][=N][S][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][=Branch1][C][=O][O-1],-0.74388,0.764705185297,3.89580174004084 +189041,"CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],3.39684,0.662451705513,2.04130252835883 +214489,"COC(=O)c1cccc(CC(=O)Nc2cc(C(C)C)n[nH]2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][=C][Ring2][Ring1][C],2.5009,0.830069297487,2.40348376071765 +15850,"CN(C[C@H]1CCC[NH+]1C)C(=O)N1CCCCC[C@@H]1C(=O)[O-] +",[C][N][Branch1][#Branch2][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-1.2902,0.744133725855,4.91761766678017 +94414,"Cn1c(-n2ncc(N(CCO)Cc3ccccc3)c(Cl)c2=O)nc2ccccc21 +",[C][N][C][Branch2][Ring1][#C][N][N][=C][C][Branch1][S][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][Ring2][Ring1][C][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N],2.7715,0.526565046143,2.57370588537665 +199348,"O=C([O-])C[C@@H]1CN(C[C@H]2CCOC2)CCO1 +",[O][=C][Branch1][C][O-1][C][C@@H1][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][O][Ring1][N],-1.1363,0.641078249318,3.74401502870599 +237233,"O=C(/C=C/c1c(Cl)cccc1Cl)N1CCC[C@H](c2[nH]cc[nH+]2)C1 +",[O][=C][Branch1][#C][/C][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O],3.555,0.824796690661,3.84377920752956 +85314,"C[C@@H](Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NC(=O)NC1CC1 +",[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],3.9693,0.648456984392,2.72892010968046 +215970,"COC(=O)[C@@]1(F)CCN(C(=O)Cc2cccc(O)c2)C1 +",[C][O][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][S],1.0483,0.852398126923,2.9949718733038 +70103,"COCCn1cc(Nc2nn3c(C(F)(F)F)nnc3c(C)c2C)cn1 +",[C][O][C][C][N][C][=C][Branch2][Ring1][=N][N][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][=C][C][C][=N][Ring2][Ring1][Branch1],2.34644,0.757320185871,2.99220976460474 +209697,"CCN(Cc1cccs1)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O +",[C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O],3.3848,0.757958677126,2.89291855411659 +164378,"Cc1sc(NC(=O)C2CC2)c(C(=O)N2CC[C@H](Nc3ccccc3)C2)c1C +",[C][C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=Ring2][Ring1][=Branch2][C],4.04004,0.789441261135,2.66913409348612 +20446,"Cc1ccccc1[C@H]1CN(C(=O)NCc2cccc(OCC(F)F)n2)CCO1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][C][O][Ring2][Ring1][Branch1],3.31702,0.806055704734,3.06339715404356 +131820,"COc1ccc(C[NH2+][C@@H](C)CO)c(OC)c1 +",[C][O][C][=C][C][=C][Branch1][=Branch2][C][NH2+1][C@@H1][Branch1][C][C][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=C],0.148,0.744469033397,3.56708231549846 +65907,"C[C@H]1C[C@@H](C)CN(S(=O)(=O)N(CCC#N)Cc2ccccn2)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1],2.01998,0.800005588979,3.31475381797029 +32808,"COc1ccc(NC(=O)CC[NH+]2CCN(c3nccs3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][NH1+1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1],0.8854,0.827170494134,3.25966730948452 +230428,"CN(C)C(=O)[C@@H]1CC[C@@H](CNc2ccc(C#N)cc2C(F)(F)F)O1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring1],2.62478,0.911401609145,3.44125252945985 +102956,"O=C([O-])CNS(=O)(=O)c1ccc2[nH]c(=O)cnc2c1 +",[O][=C][Branch1][C][O-1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=N][C][Ring1][#Branch1][=C][Ring1][O],-2.0487,0.704166030001,2.82352202044759 +5528,"[NH3+][C@H](c1ccc(Cl)cn1)[C@H]1CCc2cccnc21 +",[NH3+1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2],2.143,0.902745103461,3.82838095027831 +23547,"C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1c(F)cccc1F +",[C][C@H1][C][NH2+1][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.6664,0.815571349897,3.98882485560375 +169563,"Cc1csc([C@H](C)NC(=O)N[C@H](C)c2oc3ccc(F)cc3c2C)n1 +",[C][C][=C][S][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=N][Ring2][Ring1][Branch2],4.76664,0.672454270851,3.28633952866474 +94436,"Oc1cc(Br)c(O)cc1Br +",[O][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][=C][Ring1][Branch2][Br],2.6228,0.707589022003,2.53610486963409 +171848,"Cc1nnnn1/C(=C\c1ccccc1)C(=O)N[C@H]1CC[NH+]2CCCC[C@H]12 +",[C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1],0.30552,0.79366440474,4.66893320215258 +94211,"CN(C)C(=O)CCN1C(=O)c2ccccc2C1=O +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],0.7609,0.752168760718,1.85842139145502 +156452,"CC(C)(C)C1CCC(C#N)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2],3.36248,0.529409399783,2.56424733063861 +11769,"O=c1c2ccccc2nc(SCc2cccnc2)n1C1CCCCC1 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][C][C][C][C][C][Ring1][=Branch1],4.589,0.486951706435,2.12217348149889 +131273,"O=C(N[C@@H]1CC[NH2+]C2(CCC2)C1)[C@@H]1CSc2ccccc21 +",[O][=C][Branch1][P][N][C@@H1][C][C][NH2+1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.6406,0.879716411369,4.84466893306929 +136441,"O=C([O-])[C@@]1([C@@H]2CCO[C@@]3(CCOC3)C2)CCOC1 +",[O][=C][Branch1][C][O-1][C@@][Branch1][P][C@@H1][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][O][C][Ring1][#C],-0.2713,0.702482835643,5.1107870647855 +9007,"Nc1ccccc1OCC(=O)c1ccc2c(c1)OCO2 +",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.2592,0.683372952935,1.93400465480788 +174240,"C[NH+](C)Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1 +",[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C],2.1259,0.912124958753,3.56678795163376 +243248,"Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2-c2nc3ccccc3s2)no1 +",[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][O][Ring2][Ring1][=C],4.95862,0.393977018119,2.80899571142755 +43130,"C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C],3.6354,0.7204858826,2.872516662626 +4107,"Cc1nc(C[C@H](N)c2ccc3nccnc3c2)sc1C +",[C][C][N][=C][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][C][=Ring2][Ring1][C][C],2.94564,0.795419259397,2.95955327926626 +118030,"Cc1ccc(S(=O)(=O)N(C)Cc2[nH+]ccn2C)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],0.87652,0.610652818857,3.38183183176303 +59852,"C[C@H](NC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1nc(C(C)(C)C)no1 +",[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],3.2597,0.838299467311,3.24151662221909 +120603,"CCONC(=O)C1CCCCC1 +",[C][C][O][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],1.6344,0.660945773456,2.11642708176983 +129748,"CC(C)[C@H](/N=C1\C(=O)C(=O)[C@H]1N1CCCC1)C(=O)[O-] +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][/N][=C][\C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],-1.1819,0.628942108995,4.07232452698251 +28578,"CC1CCC(N(C)C(=O)CCCn2cncn2)CC1 +",[C][C][C][C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][C],2.0954,0.821363081004,2.44185919993477 +36328,"COc1ccc(NC(=O)C2CC2)cc1-n1cnnn1 +",[C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=N][N][=N][Ring1][Branch1],1.0194,0.898350151362,2.08280278967836 +132072,"O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 +",[O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P],3.787,0.454959632647,1.90803757109387 +27073,"C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1-c1ncc[nH]1 +",[C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1],3.35438,0.735315719249,2.64639469171139 +42410,"COc1cccc(C(=O)N[C@@H](c2ccco2)c2c(O)ccc3ccccc23)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],4.6664,0.509750001502,2.62639437626578 +16416,"CCc1ccc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][=C][C][=C][Ring1][=C][O][C][C][=C][Ring2][Ring1][=Branch2],3.6761,0.556522873987,2.30344548846524 +97496,"CCCCCCO[C@@H]1CCCC(C)(C)[C@H]1[NH2+]C +",[C][C][C][C][C][C][O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][Branch2][NH2+1][C],2.7238,0.679219504307,4.04183447299086 +78874,"C[C@H](CNC(=O)c1cccc(C[NH+](C)C)c1)Oc1ccc(Cl)cc1 +",[C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.1818,0.80840924929,3.17890395757298 +100527,"CCc1ccc([C@@H](C)C(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][=Branch2],2.8509,0.794147470332,2.99715785298832 +58453,"CC(C)([C@H](O)c1ccccc1Cl)[NH+]1CCCCC1 +",[C][C][Branch1][C][C][Branch1][=C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1+1][C][C][C][C][C][Ring1][=Branch1],2.2208,0.865693212985,4.08210465075743 +11344,"Cc1cccc([C@@H](CC(F)(F)F)C(=O)[O-])c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][O-1][=C][Ring1][#C],1.78092,0.800809276912,3.20924824956439 +149139,"CC(=O)NCCNC(=O)N[C@H](C)c1nc(C)cs1 +",[C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],0.94782,0.706724307656,2.75712917195052 +34781,"CC[NH+]1CCc2c(cccc2NC(=O)N2CCN(CCOC)C(=O)C2)C1 +",[C][C][NH1+1][C][C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][Ring1][O][C][Ring2][Ring1][Branch2],-0.03,0.796843487082,3.84345626100672 +29364,"C[C@H]1C[C@H](c2ccc(F)cc2)C[NH+]1Cc1cnc(N(C)C)s1 +",[C][C@H1][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1+1][Ring1][N][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][Ring1][Branch2],2.3091,0.934422008231,4.4717746603158 +78129,"CCC1(CC)[C@@H](NC(=O)N2CCO[C@H](c3nccs3)C2)[C@H](C)[C@@H]1OC +",[C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][O][C],3.0657,0.858411719085,4.41856574767487 +85450,"CC(C)CNC(=O)N(C)CCOc1ccc(Cl)cc1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.0162,0.863013915854,1.90690663583221 +28447,"C[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C2CC2)cc1 +",[C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],3.4343,0.600618980566,2.31064025269071 +142896,"CC(C)n1nccc1C(=O)Nc1nnc(-c2cc(Cl)sc2Cl)o1 +",[C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][O][Ring1][N],4.1346,0.715679746144,2.83612559028153 +64658,"NS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][NH1+1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1],0.6783,0.830890884067,2.9137769133164 +233036,"O=C(NC[C@@H](O)C1CCCC1)N[C@H]1CC=CCC1 +",[O][=C][Branch1][=C][N][C][C@@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][N][C@H1][C][C][=C][C][C][Ring1][=Branch1],1.9454,0.673446205586,3.30222444140257 +45195,"COc1cccc(F)c1C(=O)N1CCO[C@H](C#N)C1 +",[C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2],1.19888,0.814677457645,2.98938887946565 +214175,"CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)c1cccc(Cl)c1 +",[C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.8645,0.658592658922,1.72627181598387 +39207,"N#Cc1ccc(Oc2cccc(NC(=O)[C@@H]3COc4ccccc43)c2)nc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][S][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch2],3.86028,0.741895726573,2.77707577082944 +231617,"CC(C)n1ncnc1C[C@@H](C[NH3+])c1ccccc1Br +",[C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],2.1897,0.919225241426,3.59711485914634 +26563,"Cc1cc(N)c(S(=O)(=O)NC[C@@H]2CN(C)CCO2)cc1C +",[C][C][=C][C][Branch1][C][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C],0.49454,0.806621456906,2.9393758411491 +39380,"O=C(c1[nH]nc(C2CC2)c1Cl)N1CC[C@@H]1c1ccc(Cl)cc1 +",[O][=C][Branch1][S][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl][N][C][C][C@@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.1811,0.878199637358,3.05771699882572 +31829,"CCCNC(=O)NC(=O)C[NH+](CC1CC[NH2+]CC1)C(C)C +",[C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][C][C],-1.5111,0.488454163968,4.95202679745232 +199371,"CC(C)CC[C@](C)(O)CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O +",[C][C][Branch1][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],0.9932,0.70451226992,2.83849751976568 +69691,"C[C@H]1CCCC[C@@]1(NC(=O)N[C@@H]1CCOC1)C(=O)[O-] +",[C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][=C][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][O-1],-0.2267,0.76517191215,4.00957845256207 +196998,"Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],4.00082,0.505246602867,1.91861280394329 +197237,"CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2c(c1)OCCO2 +",[C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.5225,0.84122930855,2.0765331457549 +153225,"Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2nnc(CC(C)C)s2)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=C][Ring2][Ring1][Branch2],4.57442,0.749588678045,2.75400543831772 +35035,"CC[NH+](CC(=O)Nc1c(Cl)cc(N)cc1Cl)CC(C)C +",[C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl][C][C][Branch1][C][C][C],2.0749,0.706249781165,3.9985898387346 +245517,"CCS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2ccc(C)c(F)c2)cc1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],4.38512,0.551141053545,3.12037685993407 +203728,"COc1c(C)cccc1C[NH+]1CCCC[C@H]1c1ncc2c(n1)CCN(C)C2 +",[C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2],2.09162,0.902395140376,4.30389621985223 +20166,"C[C@H](CNC(=O)NCc1ccncc1)[NH+](C)C1CC1 +",[C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1],-0.0536,0.693739584332,3.97254513656161 +25268,"CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)Cc1cccs1 +",[C][N][Branch2][Ring1][#Branch2][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1],4.8634,0.448602731077,2.36202995404834 +26243,"CCOC(=O)c1cc(Cl)c(NC(=O)c2cccc(OC)c2)cc1OC +",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][O][C],3.7862,0.766598704634,1.82955223952112 +45529,"O=C(Nc1nnc(C(F)(F)F)s1)c1ccc2[nH]cnc2c1 +",[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],2.6855,0.758483363735,2.51828508066685 +51071,"CCCC1CCC(NC(=O)C(=O)Nc2cnc3c(c2)c(C)nn3C)CC1 +",[C][C][C][C][C][C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][C][Ring2][Ring1][#Branch1],2.69032,0.820008798091,2.44621515858906 +96744,"O=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1ccc2cccc3c2c1CC3 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][C][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][Branch1],2.9095,0.44601468771,2.76841162015078 +173104,"Cc1nn(C)c(C)c1CC(=O)N(C)c1nc2ccccc2s1 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.85214,0.741305095684,2.33754883007452 +18617,"COc1cc(C[NH+]2CC[C@@H](Oc3cccnc3)C2)cc2c1OCCO2 +",[C][O][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][O][Ring1][=Branch1],1.0976,0.892667200595,4.16097609198391 +146373,"CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)Nc1ccc2c(c1)CCC2 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],3.3538,0.753649612529,2.03273243957081 +229098,"CCOC(=O)[C@H]1C[C@]2(C(=O)N(C)c3ccc(F)cc32)[NH+]2CCC[C@H]12 +",[C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][NH1+1][C][C][C][C@H1][Ring2][Ring1][Ring1][Ring1][Branch1],0.6277,0.822746426501,5.18450260881206 +240002,"Cc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][S][Ring1][P],3.47102,0.752664727794,2.74850499612634 +77701,"Cc1ncc([C@@H](C)N[C@H]2CCCN(S(C)(=O)=O)C2)s1 +",[C][C][=N][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][S][Ring2][Ring1][C],1.52612,0.924657115182,3.36571091751505 +44409,"CC(C)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)on1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][O][N][=Ring2][Ring1][Ring1],3.86228,0.902571752439,2.57693700482944 +13442,"Cc1ccc2cccc(NC(=O)C(=O)N[C@@H](C)C[NH+]3CCC[C@H](C)C3)c2n1 +",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][NH1+1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2],1.30122,0.719449965165,4.27500335873747 +199247,"Cc1ccc([C@H](C)NC(=O)C[C@@H]2C=CCC2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C][=C][Ring1][P][F],3.66762,0.801049075524,2.97522496239615 +148972,"Cc1nccn1-c1ncccc1NC(=O)[C@@H]1COc2ccccc2C1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.76552,0.795026722978,2.82616716273351 +82719,"COc1ncccc1CNC(=O)N[C@@H](c1ccccc1)c1cccc(F)c1 +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.8181,0.676524935951,2.51254796766862 +100671,"C[C@H]1CN(C(=O)c2cc(Cl)cn2C)CC[C@H]1[NH3+] +",[C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][C][C@H1][Ring1][#C][NH3+1],0.771,0.80618386961,3.94668731580022 +188346,"Cc1cccc(-c2ncc(-c3c(-c4ccccc4)ncn3CCC(N)=O)cn2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N],3.85792,0.530245247942,2.36228085558716 +59827,"O=C(c1cc(-c2ccco2)on1)N1CCC(Oc2cccnc2)CC1 +",[O][=C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N],3.0132,0.718870367673,2.43342940665481 +30809,"C[C@H](NC(=O)NCc1cccnc1)c1cccc(OC(F)F)c1 +",[C][C@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2],3.2434,0.844621839631,2.4982901811713 +44248,"COC(=O)c1cc(F)cc(-c2ccc(C(=O)[O-])cc2C)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][P],1.95122,0.813777914992,2.39769949087751 +109950,"CC(C)c1ncc(CNc2ccc(-c3nc(C4CC4)n[nH]3)cc2)s1 +",[C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][O][C][N][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][Ring1][=C][S][Ring2][Ring1][Branch1],4.5411,0.661306906172,2.68832778726761 +112910,"COC(CN(C)c1c[nH]c(=O)[nH]c1=O)OC +",[C][O][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][O][C],-0.8817,0.670737545793,3.03718389574189 +27604,"CC/[NH+]=C(/NCC#Cc1ccccc1)NC[C@@H](C)C#N +",[C][C][/NH1+1][=C][Branch1][=N][/N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][C][C][C][#N],-0.16652,0.417059736346,3.94728931165493 +202189,"Cc1cc(F)cc(/C([O-])=N/S(=O)(=O)c2ccccc2F)c1 +",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][=Branch1][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2],1.76902,0.645327748034,2.76327438966294 +29257,"COc1ccc([C@@H](O)C2(C#N)CCCCCC2)cc1Br +",[C][O][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][Branch1][Ring1][C][#N][C][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring1][P][Br],4.35528,0.798541350546,3.19595540477233 +174890,"COC[C@H](C)[C@@](C)(O)C(=O)[O-] +",[C][O][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1],-1.2302,0.590953336034,4.21829643257574 +239777,"CN(C)C(=O)c1nnc(C(=O)[O-])s1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][Branch2],-1.3966,0.619654292611,3.38539495362874 +23163,"CCCNS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(SC)cc1)N2 +",[C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][=C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][N][Ring2][Ring1][C],4.9233,0.497843114504,3.49233368650138 +150029,"C[C@H]([NH3+])C[C@H](C)[C@@H]1CCc2cccnc21 +",[C][C@H1][Branch1][C][NH3+1][C][C@H1][Branch1][C][C][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2],1.768,0.808275705265,4.26276453536791 +112599,"O=C(CCCSc1ncnc2sccc12)c1ccc(Br)cc1 +",[O][=C][Branch2][Ring1][C][C][C][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],5.209,0.240303130443,2.32315124180214 +221366,"CC[C@H](c1ccncc1)N(C)S(=O)(=O)c1ccc(C#N)cc1C +",[C][C][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C],3.0335,0.835463708854,2.94336372301407 +205404,"C[NH+](C)CCN(Cc1ccco1)C(=O)c1cc(-c2cccs2)[nH]n1 +",[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][N][=Ring1][#Branch2],1.5181,0.688712862682,3.3666608976355 +130741,"COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.484,0.808331205828,1.83572583066614 +30061,"CN1CCO[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)C1 +",[C][N][C][C][O][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch2],2.0991,0.75905256075,3.22010183405526 +73990,"CCOc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccccc3C)C2=O)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1],2.70272,0.791248579759,2.68229777186619 +168911,"COCc1ccc(C(=O)Nc2cc(F)ccc2F)cc1 +",[C][O][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P],3.3635,0.912536942202,1.62539409209474 +134013,"COc1ccc(C[NH2+]Cc2cnn(C)c2C)cc1C[NH+]1CCCCC1 +",[C][O][C][=C][C][=C][Branch1][#C][C][NH2+1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=C][Ring1][S][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],0.56952,0.786291151449,4.28312623617664 +214375,"Cc1ccc(C)c(OCC(=O)Nc2nc3c(s2)COCC3)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],2.85014,0.934647210417,2.39571236817577 +55526,"CC(C)c1cccc(C(C)C)c1NC(=O)N1CCO[C@@H](c2ccccc2)C1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],5.5388,0.750997841206,2.67100696798005 +40727,"O=S(=O)(c1ccccc1Br)N1CCN(c2nc3ccccc3s2)CC1 +",[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C],3.5697,0.612420023549,2.08600508233049 +110023,"CCNC(=O)c1ccccc1NC(=O)C1=NO[C@H](c2ccccc2)C1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],2.8924,0.873115183009,2.60816969171139 +22143,"N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)nc1 +",[N][#C][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2],2.07698,0.81529853327,2.25813998325964 +239848,"CCc1nn(C)c(OC)c1CNC(=O)c1cc(C)nc2cc(F)ccc12 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][N][Ring1][#Branch1],2.91682,0.756580873877,2.50833718177135 +103448,"C#CCOc1cc(F)ccc1NC(=O)Nc1cc(CCC)nn1C +",[C][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring2][C][C][C][=N][N][Ring1][Branch2][C],3.1677,0.788208063753,2.56077838378336 +247381,"CN(CC1CC[NH+](Cc2ccccc2)CC1)C(=O)[C@@H]1CC12CCC2 +",[C][N][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2],2.1301,0.883632650452,4.47635065151436 +105879,"CCc1noc([C@@H](C)[NH+]2CCN(c3cccc(F)c3C#N)CC2)n1 +",[C][C][C][=N][O][C][Branch2][Ring1][N][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1],1.10888,0.921139263349,4.12040193825779 +191990,"CNC(=O)COc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 +",[C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P],3.3705,0.84957779734,1.81581982105076 +151713,"O=C(Cc1ccc(F)cc1)n1nnc2ccccc21 +",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.4533,0.705984613373,1.96947803443361 +185484,"CCCNC(=O)c1cc(=O)[nH]c2c(C)cccc12 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1],1.97632,0.871429273323,2.00068157983807 +194844,"CCCn1c([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)nc2ccccc21 +",[C][C][C][N][C][Branch2][Ring1][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],3.6955,0.689663532764,2.74814607267948 +86347,"C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][O][Ring1][Branch1],1.408,0.680429986157,3.35604041713962 +2335,"Cc1csc([C@@H](NC(=O)N2CCOC[C@H]2C2CC2)C2CC2)n1 +",[C][C][=C][S][C][Branch2][Ring1][N][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1],2.72302,0.923011783209,3.57310340714599 +51921,"CC(C)c1cc(NC(=O)[C@H]2COc3ccc(Br)cc32)[nH]n1 +",[C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][NH1][N][=Ring2][Ring1][C],3.4103,0.873575752751,3.32527107205557 +50104,"CC(C)c1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][=C][Ring2][Ring1][Branch1],2.4786,0.796776554089,2.91628375091397 +66966,"COCCN1C(=O)C([O-])=C(C(=O)c2c(C)nn(C)c2C)[C@@H]1c1cccs1 +",[C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C@@H1][Ring1][P][C][=C][C][=C][S][Ring1][Branch1],1.12544,0.716589695047,3.55269095691606 +24235,"CCOc1ccccc1CNC(=O)N(C1CC1)[C@@H](C)C1CC1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1],3.5578,0.81642158174,2.69579263239363 +148691,"CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccn(C)c3=O)ccc21 +",[C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][P][Ring2][Ring1][=Branch2],2.4091,0.901079499972,2.46142305123511 +180962,"C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccc(Cl)cc1 +",[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.4099,0.748113868178,2.41606130673614 +38246,"O=S(=O)(c1ccc(F)cc1F)N1CC[C@@H](Nc2ccccc2)C1 +",[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],2.8399,0.925972591776,2.44300568412988 +39949,"C[C@@H]1CCCC[NH+]1CCC[NH2+]Cc1ccc(CO)o1 +",[C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][NH2+1][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1],-0.3173,0.61494815493,5.45781935215734 +38401,"CCCOc1ccc(C(=O)N(Cc2ccc(F)cc2)c2ccccn2)cc1 +",[C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],4.8565,0.575236024283,1.96943542929364 +42508,"O=C(COc1ccc(I)cc1)NCCc1c[nH]c2ccccc12 +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.5102,0.586563080296,1.95787364208979 +176153,"O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)s1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][N][=C][Branch2][Ring1][#Branch2][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][S][Ring2][Ring1][Ring2],4.6027,0.609391656232,2.7202966027631 +19694,"Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +",[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S],3.31494,0.616993271493,2.27954050493774 +138329,"Cc1cc(C)c2nc(NC(=O)Cc3c(C)nc4nc(N)nn4c3C)sc2c1 +",[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][O][C][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2],2.73108,0.561537637067,2.63235611568417 +130419,"O=C(Nc1cccc[n+]1Cc1ccccc1)c1cnc2ccc(F)cc2c1 +",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O],3.962,0.542090373123,2.45635906797239 +152772,"C#Cc1cccc(N(C)C(=O)C=C2CCSCC2)c1 +",[C][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][P],3.0841,0.600939982692,3.21457971275529 +116813,"C[C@H](CCc1cccn1C)NC(=O)COc1ccc(Br)cc1 +",[C][C@H1][Branch1][O][C][C][C][=C][C][=C][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.3039,0.804009554818,2.58308201123267 +172114,"O=C(N/N=C\c1ccc(Sc2ccccc2)o1)c1ccccc1 +",[O][=C][Branch2][Ring1][=Branch1][N][/N][=C][\C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1947,0.5434415563,2.11129610781546 +45957,"C[C@H](C(=O)N1CCCCCC1)N1CC[NH+](C)CC1 +",[C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],-0.3922,0.753617552874,3.79247867790675 +21640,"CC[C@@H](C)[C@@H](O)CSc1cccc(Br)c1 +",[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][S][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.9482,0.800047481965,3.0696781206484 +91073,"CN(C(=O)c1cc(-c2ccccc2)[nH]n1)C1(C#N)CCC1 +",[C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1],2.59498,0.93629433836,2.61484440270075 +214759,"CC(C)[C@H]1CS(=O)(=O)CC[C@H](C)[NH2+]1 +",[C][C][Branch1][C][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][NH2+1][Ring1][#Branch2],-0.2186,0.666213239003,4.85343026559352 +209785,"Cc1ccc([C@@H]2C[S@](=O)C[C@H](C)N2)cc1F +",[C][C][=C][C][=C][Branch1][#C][C@@H1][C][S@][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Ring1][Branch2][C][=C][Ring1][=C][F],1.91562,0.818409689034,3.91700986194229 +196718,"Cc1ccc(C)c(Oc2ccc(S(C)(=O)=O)cc2N)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1],3.08144,0.871535182975,1.96782092359657 +52650,"CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc2NC1=O +",[C][C][C@H1][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][C][Ring2][Ring1][=N][=O],2.39032,0.754763182266,2.90137423423146 +227933,"C[C@@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccc(Cl)cc1Cl +",[C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.8065,0.803964237711,2.62409962430501 +183490,"CCc1nc(-c2ccc(-n3cc(C(=O)Nc4ccc(Br)cc4F)c(C)n3)cc2)no1 +",[C][C][C][=N][C][Branch2][Ring2][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][=N][O][Ring2][Ring1][N],4.94702,0.427470875601,2.37836163454814 +109584,"O=C([O-])C[NH+](C1CCCC1)[C@@H]1CCOC2(CCC2)C1 +",[O][=C][Branch1][C][O-1][C][NH1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],-0.3345,0.785551666513,5.49895323892751 +114233,"Cc1nnc(CN(C)C(=O)N[C@@H](C)C(C)C)n1C +",[C][C][=N][N][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][N][Ring1][S][C],1.30942,0.889564532584,2.98025924977543 +201037,"CCN1CCN(C(=O)CN2CCCC2=O)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O +",[C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][=C][=O],3.13382,0.674499275177,2.97757193955807 +46176,"C[C@H]1CN(Cc2nc(CCc3ccccc3)no2)[C@H](C)CO1 +",[C][C@H1][C][N][Branch2][Ring1][Branch1][C][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N][C@H1][Branch1][C][C][C][O][Ring2][Ring1][Branch1],2.464,0.848367225534,3.06973067141398 +1911,"CCN(C(=O)C[NH2+]C1CCCCC1)c1ccccc1 +",[C][C][N][Branch1][#C][C][=Branch1][C][=O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9356,0.868769362891,3.10304250995808 +210622,"CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2[nH]c3ccccc3c2Br)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Br][C][=C][Ring2][Ring1][=Branch2],3.5576,0.493180793675,2.67368860973976 +78016,"Cc1cc(OCC(C)(C)C(=O)[O-])cc(C(C)C)c1 +",[C][C][=C][C][Branch1][#C][O][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][P],2.27332,0.805604470584,2.68961640798864 +76769,"CC(=O)c1ccc(OC(=O)Cc2csc(NC(=O)c3ccco3)n2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1],3.3391,0.398431263557,2.18440786784204 +138350,"CCc1ncc(CN(C)[C@@H](C)Cc2cccs2)s1 +",[C][C][C][=N][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][S],3.83,0.774332338185,3.07989315754476 +222082,"CC(C)CCSc1nnc2c(S(=O)(=O)N3CCOCC3)cccn12 +",[C][C][Branch1][C][C][C][C][S][C][=N][N][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][N][Ring2][Ring1][C][Ring1][#C],1.8884,0.727398118275,2.56119185376378 +217615,"O=C1CC[C@H](C(=O)NNC(=O)COc2ccccc2-c2ccccc2)CN1 +",[O][=C][C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][#Branch2],1.406,0.703587463131,2.60328642920708 +147712,"Cn1c(NCc2ccc(C3=NN=CC3)cc2)c(C#N)c(=O)n(C)c1=O +",[C][N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][C][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O],0.74638,0.904076164895,2.96432398342939 +76327,"CCCCN(C)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 +",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S],3.4512,0.827073312177,2.51851392920802 +168192,"O=C(CN1CCO[C@H](c2cccc(F)c2)C1)NCc1cccc(Cl)c1 +",[O][=C][Branch2][Ring1][#Branch1][C][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.1688,0.875311690065,2.51493892248062 +84608,"COc1cccc(CN(C(=O)c2oc3ccc(C)cc3c2C)[C@H]2CCS(=O)(=O)C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring2][Ring1][N],3.88774,0.597329289275,2.86073094981139 +90299,"O=C([O-])c1cccnc1C(=O)Nc1ccc(Cl)cn1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],0.7458,0.907309066863,2.52370641812539 +159712,"FC(F)(F)c1nc2ccccc2n1Cc1ccccc1 +",[F][C][Branch1][C][F][Branch1][C][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1034,0.662720006463,1.81983968203111 +146122,"C[NH2+]Cc1n[nH]c(=O)n1-c1ccc(C)cc1C +",[C][NH2+1][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],-0.12936,0.799572467511,3.24051928233155 +36857,"CC1(C)[C@@H](NC(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)[C@@H]2CCO[C@@H]21 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring2][Ring1][=Branch1],1.4985,0.816689021411,4.21364886086341 +130531,"CNC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO +",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O],1.7891,0.656517142891,2.00976063204432 +178338,"N#Cc1csc(C(=O)NCc2nc(-c3cccs3)no2)c1 +",[N][#C][C][=C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],2.66128,0.795584907646,2.60760654603116 +242560,"Cc1c(O[C@@H](C)C(=O)NCCc2c[nH]c3ccccc23)ccc2c3c(c(=O)oc12)CCC3 +",[C][C][=C][Branch2][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring2][Ring1][N][=Ring1][#Branch1][C][C][C][Ring1][=Branch2],4.19762,0.431518253429,2.93796514776346 +19229,"COc1ccc(N2C[C@H](c3nc(-c4oc5ccc(OC)cc5c4C)no3)CC2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C@H1][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C][=N][O][Ring1][P][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N],4.32892,0.455646036355,2.91491567685538 +203327,"CC1(C)CC[NH+](CC[NH2+]CCc2ccsc2)C1 +",[C][C][Branch1][C][C][C][C][NH1+1][Branch1][=N][C][C][NH2+1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][S],0.1688,0.692781135464,5.42490214883527 +199375,"Cc1nonc1COc1ccccc1C(=O)[O-] +",[C][C][=N][O][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.32052,0.7724878923,2.70040408184056 +196733,"O=C(Nc1ccc(C[NH+]2CCCCC2)cc1)Nc1ccc2c(c1)OCO2 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.6281,0.788340926196,3.09039792103209 +236169,"CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][=Branch2],3.32624,0.680378346662,2.44125738115448 +152431,"CN(CCOCC1CC1)c1nc2ccc(N)cc2s1 +",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.7413,0.64797956347,2.44576945634503 +161863,"COc1ccc(Oc2cc(N[C@@H](C)C(=O)N3CCCC3)ccc2OC)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][Branch1][P][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][S][O][C][C][=C][Ring2][Ring1][=Branch2],3.9189,0.773766572177,2.41492573605408 +233846,"Cc1cccc(C)c1CCNC(=O)c1cnc([C@H]2CCCO2)s1 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],3.58394,0.888885437422,2.97926941731977 +111138,"CCOc1ccc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][/C][=Branch1][C][=O][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][N],3.92888,0.487774329173,2.28449945957057 +61169,"COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N=C(N)N3C)o2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][/C][=C][/C][=Branch1][C][=O][N][=C][Branch1][C][N][N][Ring1][#Branch1][C][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2],1.8608,0.687470010819,2.57790214956981 +101998,"CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)NC3CCCCCC3)C2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S][C][=C][Ring2][Ring1][Branch2],4.3624,0.67133079332,2.5947632731955 +156062,"CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1c1ccccc1 +",[C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0913,0.449226834248,2.77052645397905 +104854,"NC(=O)c1ccc(OCC(=O)NC[C@@H](O)c2cccc(F)c2)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1],1.1532,0.716715489127,2.33521440533418 +37166,"COc1ccccc1[C@@H]1[NH+]=N/C(=N\C(=O)c2ccco2)S1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][NH1+1][=N][/C][=Branch1][=N][=N][\C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N],1.7628,0.943779969127,3.88220923864031 +132238,"Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 +",[C][C][N][=C][Branch2][Ring1][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring2][Ring1][C][C][C][=C][N][Branch1][S][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][=Ring1][S],5.15722,0.318988817464,3.47413237039508 +172445,"CCN(CC)c1ccc(CNC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)c[nH+]1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=NH1+1][Ring2][Ring1][Branch2],1.95622,0.730673906997,3.5833926078252 +186411,"CCCCCCSc1nnc(-c2ccccc2N)c([O-])n1 +",[C][C][C][C][C][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][O-1][=N][Ring1][=C],2.8668,0.476867082576,2.79797746658602 +51102,"O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)N1CCN(CCO)CC1 +",[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2],0.8594,0.781117648787,2.17523759757177 +149656,"CCCn1c(CCCCO)nc2cc(C#N)ccc21 +",[C][C][C][N][C][Branch1][=Branch1][C][C][C][C][O][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring1][S],2.63298,0.806441203732,2.2260361230117 +76579,"COCc1nc(C)cc(N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)n1 +",[C][O][C][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1],2.67252,0.876220253552,2.90782587900236 +237828,"CS/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 +",[C][S][/C][=Branch2][Ring1][Ring2][=N][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][P],3.02606,0.48744053039,2.55199438233543 +131319,"N#Cc1ccc2nc(N3CCO[C@@H](c4cccc(O)c4)C3)ccc2c1 +",[N][#C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.38998,0.764017697368,2.84164071383994 +237443,"NC(=O)C1(NC(=O)c2nc(C3CC3)n3ccccc23)CC1 +",[N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][C],0.9594,0.888646003882,2.67893141884066 +22568,"C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc2ccccc12 +",[C][C@@H1][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.7629,0.600489655614,2.63424881297716 +231132,"O=C(Nc1ccc2c(c1)OCO2)N1CCC(Oc2nc3c(F)cccc3s2)CC1 +",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][O][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][P],4.2394,0.664925446604,2.47991849618186 +188704,"C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 +",[C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O],2.9698,0.472677808377,2.64694951745065 +69669,"CCc1ccccc1NC(=O)CN1CCN(C(=O)NCc2ccc(N3CCCCCC3)[nH+]c2)CC1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][NH1+1][=C][Ring1][=N][C][C][Ring2][Ring1][#Branch1],2.9094,0.634476894485,2.94005750170336 +167421,"Cn1cnnc1[C@H]1CCCN1C(=O)c1c(O)cc(Cl)cc1Cl +",[C][N][C][=N][N][=C][Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],2.8048,0.906004733023,3.13490410780347 +99525,"C[NH+](Cc1ccccc1F)CC1(CS)CCC1 +",[C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][Ring1][C][S][C][C][C][Ring1][=Branch1],1.9405,0.744580180586,4.09860991462571 +187952,"CN(C)c1ccc(C2=C(O)c3cccc4cccc(c34)C2=O)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1],4.5284,0.722074202674,2.21576493068685 +9397,"O=C(Nc1nc(C(=O)Nc2cccc3ncccc23)co1)c1ccccc1 +",[O][=C][Branch2][Ring1][S][N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][O][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7274,0.562790226485,2.1194172958205 +16256,"Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1 +",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.09982,0.733410363915,2.28667264687607 +164093,"Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)N1CCN(S(C)(=O)=O)CC1 +",[C][C][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2],-0.49416,0.678055176741,3.05386233096602 +46796,"COc1cccc(OCCNC(=O)Nc2nnc(C)s2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],2.05562,0.801444968969,2.02124746658602 +96731,"COc1ccccc1[C@H](NC(=O)[C@H](C)NC(=O)c1ccoc1)C(C)(C)C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C],3.3101,0.815457785424,3.09746216934636 +135191,"CC(C)[C@H](NC(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1)c1ccccn1 +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],2.3312,0.85977502546,3.52449968570767 +209046,"Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H]1CCO[C@@H]1C +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C],2.87254,0.86069544896,3.19759242877982 +8923,"O=C(Nc1ccc(F)c(Cl)c1)N1CCN(Cc2ccccc2)c2ncccc21 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][P],4.9328,0.653133164001,2.2206861771413 +121765,"COC(=O)[C@H](C)NC(=O)c1cc(Br)ccc1O +",[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O],1.446,0.83700634382,2.38279119122145 +228639,"COC(=O)C1(C(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)CC1 +",[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],0.7784,0.670389207779,3.0399285581789 +100795,"Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4ccccc43)CC2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2],3.00194,0.722999403108,2.0978110279252 +42611,"O=C1[C@@H]2CCC[C@@H]2N1C[NH+]1CCC(c2ccccc2)CC1 +",[O][=C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Ring1][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.4173,0.843430593379,4.1993360773393 +246303,"COC[C@H](C)n1c(C)cc(C(=O)Cn2nnc(-c3ccccc3C)n2)c1C +",[C][O][C][C@H1][Branch1][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1][C],3.15716,0.591435416954,2.94410226352661 +121377,"CC(C)C[C@@H]1CCCN1c1nc(C2CC2)ns1 +",[C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][S][Ring1][Branch2],3.4304,0.803684883479,3.26308407583684 +72016,"O=C(Nc1cccc(CN2CCCC2=O)c1)[C@H]1Cc2ccccc2O1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],2.7512,0.928863760035,2.55327085082624 +44136,"COCCN1C(=O)CC[C@@H](C(=O)[O-])[C@H]1c1ccccc1C +",[C][O][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C],0.67102,0.813266766635,3.36435262564083 +78008,"C[C@H](Sc1nccn1C)C(=O)NC1CCCCCC1 +",[C][C@H1][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1],2.7397,0.678140950779,2.58071098880285 +118318,"c1ccc2c(c1)CC[C@@H]2NC1=[NH+]CCCCC1 +",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][=Branch1][N][C][=NH1+1][C][C][C][C][C][Ring1][#Branch1],1.3166,0.754414055324,3.76754340841602 +173331,"O=C(c1ccc(C[NH+]2CCC[C@H]3CCC[C@@H]32)cc1)N1CCCC1 +",[O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][NH1+1][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1],2.27,0.91145132152,4.09445994196187 +168414,"COC(=O)[C@@H](C)N1CCc2c(F)ccc(F)c2C1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N],1.8844,0.760439615078,2.89422022375586 +218877,"COc1ccc([C@H](NC(=O)C2C[C@@H](C)O[C@H](C)C2)c2nccn2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch2],2.8379,0.887327723064,3.33958189052261 +60306,"O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)[C@H]1COc3ccccc3C1)CC2 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][C],2.7541,0.594020241178,3.16866645497566 +47182,"Cc1nc(C)c(C[NH+]2CCC[C@@H]2c2c(C)n[nH]c2C)s1 +",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][S][Ring2][Ring1][Ring1],2.01988,0.913092391017,4.81956308214614 +220956,"C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)c1ccccc1N +",[C][C@@H1][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],0.1604,0.725017132062,4.59006021356836 +58368,"CCCc1cc(=O)n2nc(-c3ccc(C)cc3)c(C)c2[nH]1 +",[C][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][NH1][Ring2][Ring1][C],3.25894,0.787693281476,2.60915339878941 +40678,"COC(=O)C[C@H]1Cn2ncnc2NC1=O +",[C][O][C][=Branch1][C][=O][C][C@H1][C][N][N][=C][N][=C][Ring1][Branch1][N][C][Ring1][=Branch2][=O],-0.5905,0.686496064712,3.83055487104196 +248230,"CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1C[C@@H](C)O[C@H](C)C1 +",[C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2],2.4685,0.888473403088,2.97090048429027 +216798,"CC(C)OC(=O)[C@@H](C)N(C)Cc1ccc(C(=O)N(C)C)[nH]1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2],1.4884,0.815424411852,3.27266473330957 +41624,"CC[C@@H](NC(=O)COc1ccc(OC)cc1)c1ccccc1 +",[C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3415,0.8369938618,2.05443521931491 +17491,"Cc1ncc(C[NH+](C)CCn2c(=O)oc3ccccc32)s1 +",[C][C][=N][C][=C][Branch2][Ring1][Branch2][C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][Ring2],1.07432,0.777396134348,3.88686438365922 +5834,"N#C[C@H](Nc1cccc2ccccc12)c1ccccc1 +",[N][#C][C@H1][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.51658,0.716733469717,2.32942877504613 +47858,"CC(C)([C@@H](N)[C@H]1CCc2cccnc21)[NH+]1CCCCCC1 +",[C][C][Branch1][C][C][Branch2][Ring1][C][C@@H1][Branch1][C][N][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],1.6762,0.895750719405,4.58152305004401 +29824,"CN(CCS(C)(=O)=O)C(=O)C[C@@H]1CCC[NH2+]C1 +",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1],-1.1471,0.717301336704,4.23021145877998 +115327,"CCOCCC(=O)NCC(C)(C)C(N)=O +",[C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O],0.0407,0.605966047933,2.32519702412936 +13343,"CC1(C)CC[C@@H](CN2CCOCC2)[C@@H]1O +",[C][C][Branch1][C][C][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][=N][O],1.1157,0.755476658835,3.38142628467949 +143903,"Cc1nc2ccccc2c(=O)n1CCOC(=O)C(C)C +",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],1.90412,0.80377669646,2.04951243874808 +109729,"Cc1ccc([N+](=O)[O-])c(NCCCN2CCOCC2)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],2.03742,0.492422885176,2.06271093709184 +115169,"N=C1/C(=C/c2cccn2-c2ccc(Cl)c(Cl)c2)C(=O)N=C2SC(c3ccco3)=NN12 +",[N][=C][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring2][Ring1][=N][Ring1][#Branch2],5.04457,0.536617603414,3.03023020447343 +35846,"Cc1c(Cl)nnc(NC[C@]2(C)CCCO2)c1C +",[C][C][=C][Branch1][C][Cl][N][=N][C][Branch1][=N][N][C][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][C],2.72784,0.897818028492,3.55109174768626 +196581,"COc1ccc([N+](=O)[O-])cc1CN1CCN(c2ccccc2)CC1 +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.9256,0.618624308114,1.82729166686627 +106573,"O=S(=O)(N/N=C\c1cccc(OCc2ccc(F)cc2Cl)c1)c1ccc(F)cc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][N][N][/N][=C][\C][=C][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.5096,0.418320582481,2.18398480895087 +191952,"CCn1c(SCC(=O)N(C)[C@@H]2CCCC[C@@H]2C)nnc1C1CC1 +",[C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1],3.3046,0.73492464684,3.2083353083549 +213321,"Cc1cc(C(=O)N2C[C@H](CO)OC[C@@H]2C)c(Cl)cc1F +",[C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][O][C][C@@H1][Ring1][Branch2][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][F],2.00932,0.913476304209,3.23252471218277 +13961,"Cc1c(C[NH+]2CCn3nc(C(=O)NCCO)cc3C2)[nH]c2ccc(F)cc12 +",[C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][N][N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][O][C][Ring1][#C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1],0.13272,0.527079707239,4.08648737441572 +246698,"CC(C)Oc1ccc(C(=O)NN2CCOCC2)cn1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][#C],0.8458,0.887706686904,2.35512586660144 +152710,"c1cc(-c2ccsc2)n2nc(SCc3ccc4c(c3)OCCCO4)nc2n1 +",[C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][N][=C][Branch2][Ring1][Ring2][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][O],4.3064,0.459463130751,2.71524561995768 +25678,"CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2c1CCS(=O)(=O)C2 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][S][C][=C][Ring1][P][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2],3.31,0.699021969048,2.49435220000732 +232468,"CC(C)C[C@@H](C)[NH2+][C@H](C)CC(C)C +",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][C][Branch1][C][C][C],2.419,0.655934243139,4.37319924955074 +60512,"Nc1cc2[nH]c(=O)[nH]c2cc1Br +",[N][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Br],1.2009,0.599595569743,2.58371638658266 +78092,"CCc1cccc2c(C(=O)COc3ccc(-c4nnco4)cc3)c[nH]c12 +",[C][C][C][=C][C][=C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][NH1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2],4.042,0.513087159019,2.42368718177135 +143980,"Cc1cc(OC(=O)[C@H](C)Cl)cc2c1C(=O)/C(=C/c1ccc(Cl)cc1)O2 +",[C][C][=C][C][Branch1][O][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][Cl][=C][C][=C][Ring1][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C],4.79732,0.319184239487,3.00326601278162 +80301,"Cc1nc(-c2ccccc2F)sc1[C@H](C)NCc1cccc(N(C)C)[nH+]1 +",[C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=Ring1][N][C@H1][Branch1][C][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=NH1+1][Ring1][=Branch2],3.98852,0.687454850276,3.79352160147891 +205317,"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)[C@@H]1CCCN(c2cnccn2)C1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N],2.8895,0.82121991769,2.99591111699925 +93016,"Cc1cccc(C(=O)N2C[C@@H](C)OCC2(C)C)c1F +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][Ring1][P][F],2.77362,0.776602985971,3.14960993299591 +116532,"NC(=O)c1ccc(NC(=O)N2CCC(c3ccc(F)cc3)CC2)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],3.3361,0.881884857411,1.87210345719506 +184274,"CO[C@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)c1cccc(Cl)c1 +",[C][O][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.6939,0.825107056351,2.82340486312396 +213967,"Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=C][C],3.61764,0.717277491654,2.30962328085747 +60018,"C/C(=N\c1ncccc1C)c1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1O +",[C][/C][=Branch1][O][=N][\C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][C][O],5.22812,0.470695825818,2.66259318843503 +109073,"Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)Cc2cccc(Cl)c2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],2.59404,0.722866337571,1.97711611911979 +234037,"Cc1ccccc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][S][Ring1][#C],3.51982,0.519919217297,2.4965146977151 +182373,"C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nc3ccc(Cl)cc3s1)C2=O +",[C][C@H1][C][C][C][C][C@][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O],3.3889,0.749079988568,3.53718619516274 +72965,"Cc1cccc(OCCN(C)C(=O)NCCC(=O)N(C)C)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],1.49352,0.838118947222,2.10268412641753 +72865,"CSc1cccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)c1 +",[C][S][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N][=C][Ring2][Ring1][Branch2],4.29972,0.485478512428,2.33243133561751 +64466,"CC(C)NS(=O)(=O)c1ccsc1CO +",[C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][O],0.9271,0.827614395814,2.46908723849879 +233548,"C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CC[NH+](C)CC1 +",[C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],-2.41362,0.682388016186,4.28726170245399 +77107,"CC[C@@H]1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)[C@@H]1C +",[C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][Ring1][#Branch2][C@@H1][Ring2][Ring1][C][C],2.2119,0.825472246883,4.82524090660576 +36580,"COc1ccc(OC)c(N2C[C@@](O)(c3ccc(Br)cc3)[N+]3=C2CCCCC3)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#C][N][C][C@@][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N+1][=C][Ring1][=N][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch2],4.1166,0.691214485083,3.16862446173587 +157090,"CC(C)c1c([O-])[nH]c(-c2ccc(Cl)cn2)nc1=O +",[C][C][Branch1][C][C][C][=C][Branch1][C][O-1][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][Ring1][=C][=O],1.6823,0.901934481295,3.00111903666695 +150109,"CC(C)(C)[NH2+]CC[C@@](C)(O)[C@H]1CCOC2(CCC2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],1.8387,0.824094154985,5.10835157980232 +150622,"Cc1csc(SCc2cc(=O)oc3cc(C)c(C)cc23)n1 +",[C][C][=C][S][C][Branch2][Ring1][#Branch2][S][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][Branch2][=N][Ring2][Ring1][Ring2],4.46706,0.505078773538,2.38991950048432 +1520,"CC(C)C[C@H]1COCCN1C(=O)CSCC(=O)c1ccccc1 +",[C][C][Branch1][C][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.876,0.713393662603,2.77557964862692 +217853,"COC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)[O-])o1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][O-1][O][Ring1][N],1.39008,0.484607547661,2.65446005327755 +139386,"Cc1cccc2[nH+]c(CNC(=O)c3ccc4cc[nH]c4c3)cn12 +",[C][C][=C][C][=C][C][=NH1+1][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C],2.47312,0.599436865129,3.33769453761218 +200458,"CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=S)N1c1ccc(F)cc1 +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=S][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1589,0.801273798705,4.02353869778385 +6436,"CCC[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H]2CC[NH2+][C@@H]2C)C1 +",[C][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C][C][Ring1][S],-1.2731,0.728682699751,5.00924975991945 +169882,"O=CN1CCC[C@H]1[C@@H]1CCCC1=O +",[O][=C][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][C][Ring1][Branch1][=O],0.9764,0.60387085227,3.58266460581609 +35697,"COCC[NH+](C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1)C1CCC1 +",[C][O][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C@@H1][C][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C][C][C][C][C][Ring1][Ring2],0.5325,0.753137736564,5.29633219361072 +57960,"COc1ccc(SCCC(=O)NC2=NCCS2)cc1 +",[C][O][C][=C][C][=C][Branch1][S][S][C][C][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][C][=C][Ring1][P],2.3964,0.848071148578,2.33221705541263 +38263,"Cc1nnc(C[NH+](C)C2CCC(c3ccc(O)cc3)CC2)n1C +",[C][C][=N][N][=C][Branch2][Ring1][O][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Ring2][Ring1][Branch1][C],1.57022,0.908523934815,3.84301799182219 +224309,"Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1 +",[C][C][=C][C][=C][O][C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1][=N][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C],5.14664,0.243588130538,2.27926789624209 +69058,"CCc1cc(C(=O)N(C)Cc2cccc3ncccc23)cs1 +",[C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2],4.1309,0.697973510296,2.25529918136258 +221157,"Cc1nn(C)c2c1nc([C@H](C)Cl)n2CC(C)(C)S(C)(=O)=O +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C@H1][Branch1][C][C][Cl][N][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],2.20122,0.807062355216,3.77628771699255 +11977,"CC[C@](C)([C@@H](O)c1ccc(F)c(C)c1)N1CCOCC1 +",[C][C][C@][Branch1][C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1],2.66842,0.917152461635,3.39326326696132 +25757,"O=c1[nH]c2c(c(=O)n1-c1ccccc1)CCCS2 +",[O][=C][NH1][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][Ring1][#C],1.5641,0.798942244932,2.56763524847712 +131189,"Cc1ccc(-c2nnn(CC(=O)N(c3cnc4ccccc4c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][C][C][N][=N][N][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring1],3.67722,0.418218215414,3.06256299103355 +221010,"O=S(=O)(Cc1ccccc1Cl)NCc1ccoc1 +",[O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][=C][O][C][=Ring1][Branch1],2.5526,0.916496884513,2.25840004137653 +134547,"C[C@@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccc2c(c1)OCO2 +",[C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.58978,0.840642908939,3.57642546094215 +32543,"COc1ccccc1C(=O)Nc1ccnn1C1CC[NH+](Cc2cc(C)c(C)o2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][NH1+1][Branch1][#C][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][C][Ring1][=C],2.77384,0.65285243549,3.43892197549311 +65527,"COC[C@H](O)CC[NH2+][C@H](C)c1c[nH]c2cc(Cl)ccc12 +",[C][O][C][C@H1][Branch1][C][O][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1],1.8431,0.735029843084,4.05257022500328 +221581,"Nn1c(SCc2ccccn2)nnc1C1CCOCC1 +",[N][N][C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][C][C][O][C][C][Ring1][=Branch1],1.5732,0.686421207865,2.50579428300552 +151435,"COC(=O)c1cccc(CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1],2.7568,0.667515229652,3.07704539039003 +80221,"Cc1cc([N-]S(=O)(=O)c2cccc(N)c2C)ccn1 +",[C][C][=C][C][Branch2][Ring1][Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][=N][Ring2][Ring1][C],2.67474,0.86942724183,3.38735870683813 +217646,"Cc1ccccc1NC(=O)NCC1(CN2CCOCC2)CCCCC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=N],3.39922,0.842782503325,2.28870708443797 +131254,"Cc1ccc(NCCNC(=O)c2ccc3c(c2)COCO3)n[nH+]1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][O][Ring1][#Branch1][N][=NH1+1][Ring2][Ring1][=Branch1],0.91252,0.813144719599,3.22431313692332 +189957,"CCC(CC)C[NH+]1C[C@@H]([NH3+])C[C@@H](C)C1 +",[C][C][C][Branch1][Ring1][C][C][C][NH1+1][C][C@@H1][Branch1][C][NH3+1][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],-0.0422,0.657051040254,5.93595474372519 +41670,"COc1cccc(CN2C(=O)C([O-])=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C],3.4779,0.5403460761,2.98253250562299 +110045,"O=C1CCc2c1cnn2-c1ccccc1 +",[O][=C][C][C][C][=C][Ring1][Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0012,0.705639691135,2.13170969223049 +76056,"Cc1c(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)cnn1-c1ccccc1 +",[C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.79632,0.717996617543,3.15583942108988 +24728,"CC(C)(C)[C@@H](NC(=O)c1cc([N-]S(C)(=O)=O)ccc1O)c1cccs1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][O][C][=C][C][=C][S][Ring1][Branch1],3.9357,0.791903009613,3.76271458264135 +171490,"O=C([O-])c1ccccc1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C],0.302,0.713795526443,2.35574097523816 +30819,"CCC[NH2+][C@H]1[C@H](CN2CCCOCC2)CCC1(C)C +",[C][C][C][NH2+1][C@H1][C@H1][Branch1][O][C][N][C][C][C][O][C][C][Ring1][#Branch1][C][C][C][Ring1][=N][Branch1][C][C][C],1.4869,0.827107573367,4.31481683467482 +164799,"COc1ccccc1/C=C/C[NH+]1CCC2(CC1)C[C@H]2C(=O)N(C)Cc1cscn1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1],2.5085,0.759225940256,4.62383974467862 +122900,"CC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][C],2.56168,0.877147783986,1.86370330212978 +46285,"Cc1ccc(N2C[C@H](C(=O)N3CCN(c4c(C)nn(-c5ccccn5)c4C)CC3)CC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][C][N][C][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][N][C][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][P],2.89426,0.596218737598,2.96087115779122 +154904,"CCCC(CCC)C(=O)Nc1nccs1 +",[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],3.298,0.794316205095,2.27808586605666 +57673,"O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 +",[O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.8187,0.679702416849,2.91394768361266 +235247,"Fc1cc([C@H]2OCC[C@@H]2Nc2ncnc3[nH]cnc23)ccc1Cl +",[F][C][=C][C][Branch2][Ring1][=Branch1][C@H1][O][C][C][C@@H1][Ring1][Branch1][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][Branch1][Cl],3.0875,0.760545822039,3.62482500051908 +146729,"CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Br)cc2)c1 +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C],2.7169,0.786727267003,1.81881112566834 +247155,"O=[N+]([O-])c1cc(F)ccc1OC[C@H]1Cc2ccccc2S1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.8297,0.616300878567,2.89767438365922 +187934,"CS(=O)(=O)CCn1cnc2ccc(Br)cc2c1=O +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O],1.2036,0.857919469857,2.22929768658846 +38800,"CCO[C@@H]1C[C@H](NC(=O)N(C)C2CCS(=O)CC2)C12CCC2 +",[C][C][O][C@@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][S][C][C][C][Ring1][Ring2],1.8866,0.862532095357,4.52751159542287 +209826,"COc1ccc(CC(=O)N(C)[C@@H]2CCC[C@@H](C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.2748,0.829585589884,2.67096143379449 +219741,"Cc1cc(N)cc(S(=O)(=O)Nc2ccccc2C(C)C)c1 +",[C][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],3.50142,0.829979084709,2.069817709501 +44353,"C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1 +",[C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.0887,0.348169831147,2.69679915200344 +191376,"Cc1nnc(NCCOc2cccc(Br)c2)c(C#N)c1C +",[C][C][=N][N][=C][Branch1][S][N][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring1][C],3.21852,0.828323801926,2.36609472864599 +137914,"O=C(C[C@@H]1CCCO1)Nc1ccc(Br)cc1C(F)(F)F +",[O][=C][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],3.9755,0.862913515148,2.60366194323387 +225911,"CC(C)=CC(=O)N1CCN2NC([C@@H]3[NH+]=c4ccc(Cl)cc4=[NH+]3)=C[C@@H]2C1 +",[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][N][N][C][Branch1][P][C@@H1][NH1+1][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2][=C][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1],-3.0388,0.511460782965,5.29711360186649 +228855,"c1ccc(CCCOC2C[NH2+]C2)cc1 +",[C][=C][C][=C][Branch1][O][C][C][C][O][C][C][NH2+1][C][Ring1][Ring2][C][=C][Ring1][=C],0.5814,0.691461575632,2.92143405661146 +170006,"C[C@H]1CCc2cc(F)ccc2N1C(=O)Nc1cccc(F)c1 +",[C][C@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.338,0.799919774284,2.53046216011604 +144869,"CCc1nc(CNc2cccc(C(=O)N3CCSCC3)c2C)no1 +",[C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=N][O][Ring2][Ring1][=Branch1],2.74152,0.892830511087,2.49676323877263 +56903,"C[C@@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 +",[C][C@@H1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][Ring1][=N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][=C][O][Ring2][Ring1][P],2.4778,0.366076653898,3.87373242656943 +51629,"C[C@H]1CSC(SCc2coc(-c3ccc(F)cc3)n2)=N1 +",[C][C@H1][C][S][C][Branch2][Ring1][#Branch1][S][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][Ring2][Ring1][Ring1],4.2052,0.817585235565,3.31574671776968 +158569,"COCCNC(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1 +",[C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C],2.734,0.806135780049,1.90620202149454 +51960,"O=C(NCCC1=c2ccccc2=[NH+]C1)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 +",[O][=C][Branch1][P][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.4865,0.401648757353,3.86738413642662 +46480,"NC(=O)[C@H]1COCCN1CC(=O)Nc1ccc(F)c(Cl)c1 +",[N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],0.6037,0.86802655881,2.65798409188203 +53527,"[NH3+]CCC1=c2cc([N+](=O)[O-])ccc2=[NH+][C@H]1C(=O)[O-] +",[NH3+1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring1][=Branch2][=NH1+1][C@H1][Ring1][N][C][=Branch1][C][=O][O-1],-4.7902,0.381239810792,5.2150729710086 +130867,"O=S(=O)(NC[C@@H](c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.2848,0.845777486173,2.62739406888931 +121220,"Cc1ccc(-c2ccc(N)cc2)c(C)c1 +",[C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=C],3.55264,0.678381716112,1.55929905286985 +134108,"CC(=O)N1CCc2cc(CNC(=O)Cc3ccc(F)cc3)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],2.5936,0.936281809969,1.95289773611672 +116911,"Cc1ccc(NC(=O)N(C)CCC#N)c(OCC(F)(F)F)c1 +",[C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch1],3.3135,0.890228899216,2.37129728156746 +10323,"CN(Cc1cccc(F)c1)c1ccc(CO)cc1 +",[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],2.9544,0.886423066694,1.7914642947702 +165063,"O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2cccc(-c3cccc(F)c3)n2)C1 +",[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1],3.1791,0.736159901665,2.9741059558343 +56383,"O=C([O-])c1cc(Br)ccc1OCc1ccccc1F +",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.5307,0.866909805859,2.25643123670304 +175402,"O=C1CC[C@@H](NC(=O)C/C=C/c2ccc(F)cc2)CN1 +",[O][=C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1],1.6238,0.885290151654,2.85610793513671 +71072,"CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1 +",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],3.82494,0.759619435231,2.37530785256771 +162138,"CCO[C@@H]1C[C@@H]([O-])C12CC[NH+](Cc1cc(C)c(C)cc1C)CC2 +",[C][C][O][C@@H1][C][C@@H1][Branch1][C][O-1][C][Ring1][Branch1][C][C][NH1+1][Branch1][P][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][Ring1][S],1.31466,0.919298482499,5.33218861965888 +81888,"CC[C@H](C)[C@@H](C)[NH2+][C@@H](CCC#N)c1ccccc1 +",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.02948,0.779151139065,4.15337356783063 +90212,"CC(C)CCNC(=O)NCCC(=O)NC1CCCC1 +",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],1.7806,0.663868289546,1.9789987258177 +34957,"CCN1CCN[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O +",[C][C][N][C][C][N][C@@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O],2.725,0.914852311075,2.59477132641439 +131119,"C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(N)=O +",[C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][#C][C][Branch1][C][N][=O],0.8012,0.624214754304,2.47948899773935 +225831,"CCCCNC(=O)c1cccn1-c1nnc(N2CCCCC2)s1 +",[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O],2.849,0.819833917335,2.45021394059725 +124374,"CCC(=O)Nc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)c(Cl)c1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][P][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch2],3.8974,0.66874165676,2.14991848963985 +203161,"CCCNC(=O)[C@@H](C)[NH2+]C[C@@H](O)c1ccc(F)cc1F +",[C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH2+1][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0.4763,0.696597193169,3.84688112243917 +83925,"C=CCC/C=C/CC[NH2+]C1CC1 +",[C][=C][C][C][/C][=C][/C][C][NH2+1][C][C][C][Ring1][Ring1],1.6247,0.440840718535,4.3691800229463 +240960,"COc1ccc(NC(=O)C(=O)NCC(N)=S)cc1OC +",[C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=S][C][=C][Ring1][S][O][C],0.0446,0.538453566023,2.01719271846836 +94035,"CC(C)Oc1ccc(C(=O)/C=C/c2cccnc2)cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S],3.7649,0.59325142101,1.95127126097848 +179566,"CC1(C)CCC[C@@]2(O[C@H]2c2ccc(Cl)cc2)C1=O +",[C][C][Branch1][C][C][C][C][C][C@@][Branch1][S][O][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O],3.9293,0.695353190304,3.85305223421542 +112012,"CCc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4cc(OC)c(OC)cc4[C@H]23)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring2][Ring1][#Branch1][Ring1][=C][C][=C][Ring2][Ring1][P],4.4194,0.554425244413,3.10289087701655 +20976,"CC(C)N(C)C(=O)C1CC[NH+](CC(=O)N2CC(=O)Nc3ccccc32)CC1 +",[C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2],0.1334,0.808826101184,3.58915488491494 +143651,"CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)C1 +",[C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Branch2],2.074,0.425771748563,3.06508553312181 +29631,"C[C@@H](C1CC1)N(C(=O)[C@H]1CCCN(C(=O)COc2ccccc2)C1)C1CC1 +",[C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][C][C][Ring1][Ring1],3.0935,0.731836167828,3.01421551290735 +71997,"CCN(C(=O)c1cc(-c2cnc(C(C)C)nc2)nc2cc(C)ccc12)C(C)C +",[C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][Branch1][C][C][C],4.99412,0.602718590346,2.52352982238494 +82412,"CC(C)=CC(=O)NCc1ccc(C(=O)NCCc2ccc(C)nc2)cc1 +",[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],2.94492,0.746667596786,2.12353528503795 +12831,"[NH3+][C@@H]1C=C[C@@H](C(=O)NCCc2cccs2)C1 +",[NH3+1][C@@H1][C][=C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C],0.5934,0.754002503543,4.02988994509395 +48933,"CN(CCS(C)(=O)=O)c1ncc(C[NH2+]C(C)(C)C)s1 +",[C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][C][=C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][O],0.4858,0.847204658501,3.74237909737067 +83605,"CCCN1C(=O)c2[nH]nc(-c3ccco3)c2[C@@H]1c1ccccc1OC +",[C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][#Branch2][C@@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],3.6335,0.751444243894,2.90992353786523 +105364,"Cc1ccc(C(=O)C2=NN(c3ccccc3)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch2][Ring1][S][C][=C][Ring2][Ring1][P],3.52032,0.246475657641,3.2086970604964 +83423,"C[C@H]1CCC[C@@H](NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F)[C@@H]1C +",[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Ring2][Ring1][Ring1][C],1.1812,0.831397501507,4.19097388284614 +62585,"COCCN1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O +",[C][O][C][C][N][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][#C][=O],1.0098,0.461687309802,2.29295803315367 +71130,"C[NH2+][C@H](Cc1nc(C)cs1)c1cc(C)ccn1 +",[C][NH2+1][C@H1][Branch1][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1],1.63194,0.901019038294,3.86472542199068 +147790,"CC[C@](C)([NH3+])c1ncc(-c2ccc(C)o2)[nH]1 +",[C][C][C@][Branch1][C][C][Branch1][C][NH3+1][C][=N][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][NH1][Ring1][O],1.84522,0.833791501236,3.90947252528867 +75062,"CC[C@@H](OC)C(=O)N[C@H](C)c1ccc(F)cc1F +",[C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.567,0.878083249715,2.87433235560376 +133550,"Cc1cc(C(=O)CS[C@H](C)C(C)C)c(C)n1[C@@H]1CCS(=O)(=O)C1 +",[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][S][C@H1][Branch1][C][C][C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][#C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],3.42494,0.717052547755,3.58502847118593 +227920,"C[C@@H](NC(=O)Cc1cccc(OCc2cccnc2)c1)c1ccccc1 +",[C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0805,0.675175307249,2.26457446321703 +109475,"C#CC[C@H](OC(=O)/C=C/c1ccc([C@H]2C[C@@H]2C)o1)c1ccccn1 +",[C][#C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],4.119,0.438821942463,3.79570840284231 +113478,"CCCS(=O)(=O)[N-]c1cccc(C(=O)N2CCC[C@@H]2c2ccc[nH]2)c1 +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C],3.737,0.82702196827,3.79743123017292 +185560,"CC[C@@H]1CCC[C@@H]([C@](C)(O)C2(C)CC2)C1 +",[C][C][C@@H1][C][C][C][C@@H1][Branch1][S][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][=N],3.7539,0.72988390387,3.91917387602725 +158842,"CC[NH+]1CCC[C@@H]1CNC(=O)CN1C(=O)c2ccccc2C1=O +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],-0.534,0.746222552688,3.96455168779277 +244760,"CC[C@@H](NC(=O)NCc1ncn(C)n1)[C@@H]1CCCO1 +",[C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@@H1][C][C][C][O][Ring1][Branch1],0.5719,0.83270636874,3.67869888595687 +120852,"Cc1cc(NC(=O)CSc2nccn2-c2cccc(F)c2)no1 +",[C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][=Branch1],3.03862,0.718975309925,2.27425725549132 +180390,"CN(C(=O)CCc1c[nH]c2ccccc12)[C@H]1CCc2ccccc2C1 +",[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.1164,0.737451264029,2.62514566642161 +112222,"C/[NH+]=C(/NC[C@H]1CCC[NH+](C)C1)N1CCN(Cc2cccc(Cl)c2)CC1 +",[C][/NH1+1][=C][Branch1][=C][/N][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C],-0.9617,0.488823688264,4.46416476522935 +49297,"NC(=O)[C@H]1CCCCN1S(=O)(=O)NCc1ccccc1 +",[N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.3608,0.839945892684,2.50562326191519 +86317,"COc1cccc(-c2nnc(NC(=O)C3CC3)o2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][O][Ring1][O][=C][Ring1][P],2.0937,0.913000894033,1.98135663583221 +73777,"CCc1cccc(N2C(=O)c3c(C(=O)OC)ncn3C[C@]2(C)C(=O)NC2CCCCC2)c1 +",[C][C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][=C][N][Ring1][=Branch2][C][C@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C],3.1001,0.715204854198,3.20304635177683 +124305,"CC(C)OC[C@@H]1CCC[C@H]([NH3+])C1 +",[C][C][Branch1][C][C][O][C][C@@H1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1],1.2121,0.690632185493,4.19908427773296 +137173,"Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ncccn3)CC2)cc1C(N)=O +",[C][N][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][N][=O],-0.0466,0.752817070422,2.45412473106879 +56435,"CCc1cc(Cn2ccc([C@H]([NH3+])CC)c2)n(C)n1 +",[C][C][C][C][=C][Branch1][P][C][N][C][=C][C][Branch1][#Branch1][C@H1][Branch1][C][NH3+1][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring1][S],1.5253,0.863585571626,3.98430095844973 +69665,"Cc1ccnn1[C@H](C)C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O +",[C][C][=C][C][=N][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O],1.86572,0.806014948319,3.38331871814418 +48611,"CCC[C@@H]1CCC(=O)[C@H](C(C)C)C1 +",[C][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2],3.4279,0.639776773279,3.3114951136866 +221911,"Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=N],3.67034,0.727748726889,3.25662653927311 +36603,"O=C1CCC(=O)N1CCSc1ncc(-c2ccc(F)cc2)[nH]1 +",[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][N],2.4569,0.678605036551,2.43402885169225 +180496,"S=C1[NH+]=N[C@H](c2cccc[nH+]2)N1/N=C/c1ccc(Cl)c(Cl)c1 +",[S][=C][NH1+1][=N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][N][Ring1][O][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1.9735,0.682077201606,4.79026818634787 +132716,"C[C@H]1CN(Cc2cccc(OC(F)F)c2)C(C)(C)CO1 +",[C][C@H1][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Ring1],3.2873,0.832630354828,3.02968543973737 +194450,"O=C(CCOCc1ccccc1)NC[C@@H]1CN2CCCC[C@@H]2CO1 +",[O][=C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2],1.9628,0.780016131746,2.97593937336351 +415,"Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc([S@@](C)=O)cc1 +",[C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],3.35992,0.710418626162,2.67327102192148 +8919,"C=CCOC(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl +",[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.5885,0.605953188057,1.91294626335845 +152928,"CC(=O)N1CCCC[C@@H]1C[NH+](C)CCO +",[C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][C][O],-1.1056,0.657674935936,4.45940982796548 +231626,"Cc1ccc(-c2n[nH]cc2CN(C)[C@H](C)CS(C)(=O)=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1],2.25002,0.888046284385,3.25176027425996 +211097,"CC(C)OC(=O)N1CCC(NC(=O)Cc2ccc(F)c(F)c2)CC1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C],2.6329,0.913598401071,2.12232301378023 +136977,"CCN(CCC#N)C(=O)c1cc2ccc(OC)cc2[nH]1 +",[C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][Ring1][O],2.55228,0.906387235249,2.31788227890792 +97199,"CCC(=O)Nc1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][/N][=C][/C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S],5.0925,0.751473483032,2.09912914846346 +103170,"O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(C(=O)N2CCCC2)C1 +",[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N],2.0253,0.824521291785,2.62879673230476 +228554,"CCc1ccc([N-]S(=O)(=O)c2cc(N)cc(Cl)c2F)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring1],4.0178,0.830995266028,3.31905171759816 +45067,"Cc1ccncc1NC(=O)N[C@@H]1C[C@@H]1C1CCCCC1 +",[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1],3.48032,0.866051819092,3.09389058309346 +70911,"O=c1[nH]c([O-])nc(/C=C/c2cccc(OCc3ccccc3F)c2)c1[N+](=O)[O-] +",[O][=C][NH1][C][Branch1][C][O-1][=N][C][Branch2][Ring1][Branch2][/C][=C][/C][=C][C][=C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C][=C][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1],2.6402,0.514888043321,2.8706708358019 +132153,"O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NC(CO)(CO)CO +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O],0.0383,0.536910441152,3.23559367734824 +62232,"N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCCCCC1 +",[N][#C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=C][Branch1][C][N][N][=C][Ring2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],4.82068,0.536520606664,2.50279908821778 +191216,"Cc1ccc(OCC(=O)NNC(=O)N[C@@H]2CCCC[C@@H]2C)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][C],2.59134,0.739158914721,2.80744914519773 +14176,"Cc1ccc(CS[C@H]2[NH+]=c3ccc([N+](=O)[O-])cc3=[NH+]2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][S][C@H1][NH1+1][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Ring1][=Branch2][=NH1+1][Ring1][N][C][=C][Ring2][Ring1][Ring2],-1.46578,0.566603091718,4.18823515288999 +65676,"Cc1nc2ccccc2n1CCC(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 +",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C@@][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O][C][C][Ring2][Ring1][Branch1],3.18442,0.507851746818,3.07895513827837 +45225,"Nc1nnc(SC(Sc2nnc(N)s2)C(=O)c2ccccc2)s1 +",[N][C][=N][N][=C][Branch2][Ring1][N][S][C][Branch1][N][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1],2.6474,0.374911033819,2.93551809465215 +137122,"CC(C)N(CCO)c1ncnc2c1CCCCC2 +",[C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][#Branch1],1.9526,0.833307852025,2.60921542599192 +1202,"O=C(COC(=O)c1ccnnc1)Nc1ccc(C(F)(F)F)cc1 +",[O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.2909,0.873968669242,2.13158784989691 +3718,"COc1ccc(OC)c(NC(=O)Cc2csc(-c3cccc(F)c3)n2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][=C][Ring2][Ring1][Branch2],4.1476,0.679014548907,1.99354237927655 +53994,"CC[C@H](C)[C@@H](C)[NH2+][C@@H]1CCCn2nc(C)nc21 +",[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][C][C][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][#Branch2],1.41942,0.869549792025,4.74663966312281 +249345,"C[C@H](Nc1ccc2[nH]ccc2c1)c1cc(F)cc(F)c1 +",[C][C@H1][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],4.6192,0.683430425398,2.67096056671565 +184759,"CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1ccc(NC(=O)C2CC2)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],1.4654,0.790037309334,2.46494794499841 +69712,"Cc1cc(C(=O)NCC(F)(F)F)sc1Br +",[C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring1][=N][Br],3.11112,0.881878694389,2.54539702412936 +201751,"CCN(Cc1cccs1)C(=O)c1ccc(-n2cnc3ccccc32)cc1 +",[C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C],4.7493,0.49169152139,2.13767301173087 +193525,"COc1ccc(Br)cc1S(=O)(=O)N(C)CC(=O)[O-] +",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1],-0.1719,0.768481540807,2.57041575332416 +200105,"COC(=O)[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21 +",[C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],1.4425,0.86442711867,2.98761359106792 +208940,"COC[C@H](O)C[NH+]1CCC(NC(=O)C[C@@H]2CCCC(C)(C)C2)CC1 +",[C][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C],0.7637,0.6514245931,4.48175086735616 +199067,"O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cncc(Br)c1 +",[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.0848,0.737036421708,2.30339467689972 +206561,"CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccccc1Cl)C1CCN(C(C)=O)CC1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2],2.6116,0.776999037257,2.90506828126275 +109390,"Cc1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1F +",[C][C][=C][C][=C][Branch2][Ring2][C][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][O][F],4.62952,0.674533816164,2.76658062980322 +26947,"Cc1nn(CCO)c(C)c1C[NH+]1CC[C@@H](C)C[C@@H]1C +",[C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][NH1+1][C][C][C@@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C],0.69554,0.856880083832,4.74204029246383 +204258,"Cc1nnc2ccc(Nc3ccc4c(c3)N(C)C(=O)CO4)nn12 +",[C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2][=N][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1],1.53152,0.779756476942,2.59712858416264 +200954,"CCOC(=O)[C@H]1C=CNC(=O)[C@@H]1O +",[C][C][O][C][=Branch1][C][=O][C@H1][C][=C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][O],-0.8299,0.576258394358,3.95830038841187 +16077,"Cc1cc(Br)cc(C)c1NC(=O)c1ccc2cc[nH]c2c1 +",[C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],4.79954,0.659451804152,2.11598390726398 +197860,"C=CCN1C(=O)[C@]2(c3ccccc31)[C@H]1CCCC=C1C(C#N)=C(N)C2(C#N)C#N +",[C][=C][C][N][C][=Branch1][C][=O][C@][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring2][Ring1][Ring1][Branch1][Ring1][C][#N][C][#N],2.96704,0.782639989182,4.58991024256524 +49847,"CSC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1Cc1ccco1 +",[C][S][C][=N][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][=C][C][=C][O][Ring1][Branch1],4.0353,0.768160825994,2.49217170883511 +205852,"Cc1nc(CN2CCN(C(=O)[C@@H]3CCO[C@@H]3C)CC2)n[nH]1 +",[C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][C][Ring1][=C][=N][NH1][Ring2][Ring1][Ring2],0.18232,0.882261360267,3.51129151158247 +236787,"CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 +",[C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][=Branch2],2.3345,0.761868505692,3.03886226393367 +167660,"C/C=C/c1ccc(OC(=O)[C@@H]2C[C@H]2OCC)c(OC)c1 +",[C][/C][=C][/C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][O][C][C][C][Branch1][Ring1][O][C][=C][Ring1][P],3.0587,0.584576099605,3.22135346676152 +159413,"COc1nc(C(=O)N(C)OC)cc2ccccc12 +",[C][O][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],1.8768,0.780703034381,2.30579542599192 +164767,"CC(=O)N1CCC([NH+]2CCC(CO)(Cc3ccccc3Cl)CC2)CC1 +",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][NH1+1][C][C][C][Branch1][Ring1][C][O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1],1.5508,0.857818243359,3.60398818092204 +103431,"CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(F)c1 +",[C][C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.7969,0.645050891585,2.63280171183878 +125772,"CC(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1 +",[C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9307,0.918866126593,2.60301611905805 +5079,"C[C@@H](Nc1cccc(C(N)=O)c1)C(=O)Nc1ccc(Cl)cc1Cl +",[C][C@@H1][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.5314,0.751719229883,2.31297690982726 +9512,"Cc1ccc([C@@H]2CCC[NH+]2Cc2ccc(S(=O)(=O)N(C)C)o2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][O][C][=C][Ring2][Ring1][#Branch1][C],2.06674,0.888667701483,4.29084788986875 +985,"CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N2CCN(C)CC2)CC1=O +",[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O],2.327,0.843803648061,2.90328594051376 +72355,"COCC[C@H](C)C(=O)Nc1cc(F)ccc1Sc1nccn1C +",[C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C],3.3215,0.826874618589,2.88161279581627 +173289,"O=C(Nc1ccccn1)c1ccnc(OC2CCC2)c1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O],2.6602,0.922908492175,2.09790014552406 +124897,"COc1ccc(-c2nc3cc(NC(=O)c4ccccc4F)ccc3o2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.8948,0.536857611821,1.87623128728181 +42863,"CC[C@@H](C)[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1 +",[C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2],-0.9571,0.59918182393,5.81528940833106 +22017,"COC1(NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=CC(=O)C=C1C +",[C][O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Ring2][C],2.1426,0.522942988294,2.78484548016986 +98850,"N#Cc1ccc(-c2cn3cccnc3n2)cc1 +",[N][#C][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C],2.26798,0.633017630938,2.25908781260979 +30896,"CCOc1cccc(NC(=O)NCCNC(=O)c2ccccc2Cl)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=Branch1],3.2902,0.650585926931,1.78968178872269 +237726,"COc1ccc(C)cc1N1C[C@@H](C(=O)NNC(=O)c2cccs2)CC1=O +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S][=O],1.87922,0.806375409956,2.65752623793834 +36676,"O=C(NCCN1CCc2ccccc21)[C@@H]1CCC[NH+](C2CCOCC2)C1 +",[O][=C][Branch1][P][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N],0.6392,0.82688265685,4.10871486313145 +34634,"COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3ccc(F)c(F)c3)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring2][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],4.55132,0.498910826549,3.19886760139511 +216102,"O=C(CNC1=NS(=O)(=O)c2ccccc21)N1CCC[C@H]1CCc1ccccc1 +",[O][=C][Branch2][Ring1][=Branch1][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3489,0.840881362455,2.83800805147946 +192574,"CN(Cc1[nH+]ccn1C)C(=O)c1cc(S(C)(=O)=O)ccc1Cl +",[C][N][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl],1.1683,0.847217440264,3.31669858534843 +179694,"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc(Cl)cc1Cl +",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],3.376,0.47309729799,2.1021388615947 +1081,"Cc1cscc1C[NH2+]C[C@@H](O)C[NH+]1CCCC1 +",[C][C][=C][S][C][=C][Ring1][Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][Ring1][Branch1],-0.84048,0.63905477518,5.74673480189649 +17030,"C/[NH+]=C(\NCc1cccc(C)c1)NCc1ccc(C)s1 +",[C][/NH1+1][=C][Branch1][=C][\N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1],1.31074,0.592754083185,2.954548993772 +74616,"CC(C)(C)Oc1ccc(C(=O)NCC(=O)Nc2cccnc2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.6274,0.881657659979,1.91199721271562 +62156,"O=[S@@](Cc1nc(-c2ccsc2)no1)C(c1ccccc1)c1ccccc1 +",[O][=S@@][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],4.8364,0.459394077963,3.00403585708632 +180602,"O=C(Nc1ccc(Br)cc1)c1ccc(CSC2=NCCS2)cc1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][C][S][Ring1][Branch1][C][=C][Ring1][=N],5.0374,0.74073661669,2.18265251694628 +162064,"O=C1CCCN1CCN1CCCc2c1cccc2[N+](=O)[O-] +",[O][=C][C][C][C][N][Ring1][Branch1][C][C][N][C][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],1.9698,0.630989996765,2.46006208197063 +149118,"O=C(NC1=CC2=CC=N[C@@H]2C=C1)[C@@H]1SNN[C@@H]1c1ccccc1 +",[O][=C][Branch1][#C][N][C][=C][C][=C][C][=N][C@@H1][Ring1][Branch1][C][=C][Ring1][=Branch2][C@@H1][S][N][N][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8016,0.747229329553,4.65924862974468 +84412,"O=C(CCn1nnc(-c2ccc(Cl)cc2)n1)NCc1ccccc1Cl +",[O][=C][Branch2][Ring1][#Branch1][C][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.3534,0.702828031055,2.08233585156126 +211645,"c1ccc(-n2ncc(CNCCc3ccccn3)n2)cc1 +",[C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=C][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],1.9946,0.704782540353,2.22977768636624 +42090,"CCOc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C(C)=O)cc3)nc12 +",[C][C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][#C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=N][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1],4.7234,0.490620618026,2.75522755088474 +174650,"CCn1nc(C)cc1NC(=O)c1cc(-c2ccc(OC)cc2)[nH]n1 +",[C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][N][=Ring1][=N],2.86242,0.749527239411,2.32367330172758 +238952,"NC(=O)Cn1c(C[NH+]2CCCCC2)nc2ccccc2c1=O +",[N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O],-0.5494,0.827085798684,3.41793434619775 +129792,"C/C(=N\c1ccc(C)cc1)c1ccc(O)cc1O +",[C][/C][=Branch1][=N][=N][\C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],3.54692,0.771146290862,2.21582311829961 +148145,"O=C1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])C2 +",[O][=C][C][C@@H1][C][C@H1][Ring1][Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2],-0.6485,0.524260319062,5.2670405231324 +153988,"COc1ccc(S(=O)(=O)NCc2nc3cccnc3n2C2CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1],2.2533,0.731969627037,2.20963563487653 +208626,"CC(=O)NC[C@H]1CCCN(C(=O)c2cc(C)cc(Br)c2O)C1 +",[C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][C][Ring1][P],2.45142,0.859736808428,2.6955418127215 +214529,"O=C(NCCCC(=O)N1CCN(c2cccc[nH+]2)CC1)NC1CCCCC1 +",[O][=C][Branch2][Ring1][O][N][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][C][C][C][Ring1][=Branch1],1.5614,0.7487323501,3.01571564051378 +179398,"CCCN[C@]1(C#N)CCC[C@@H](OCC)C1 +",[C][C][C][N][C@][Branch1][Ring1][C][#N][C][C][C][C@@H1][Branch1][Ring2][O][C][C][C][Ring1][O],2.22748,0.758442396154,3.59279771325092 +58035,"Cc1csc(SCC(=O)N2CC[C@]3(CCCN(CC4CC4)C3=O)C2)n1 +",[C][C][=C][S][C][Branch2][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][P][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O][C][Ring1][#C][=N][Ring2][Ring1][Branch2],2.79472,0.733872035987,3.60081837476509 +82559,"C[C@H](C1CC1)N(C)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 +",[C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N],4.4705,0.798461036578,2.62090265952129 +45557,"COc1cc2c(cc1C[NH+]1C[C@@H]3[C@@H](CC[C@@]3(O)c3ncccc3C)C1)CCCC2 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][C][NH1+1][C][C@@H1][C@@H1][Branch2][Ring1][C][C][C][C@@][Ring1][Branch1][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][=Branch2],2.58992,0.83727486551,4.70361569675571 +214838,"COc1ccc(C)cc1NC(=O)C[NH+](C1CC1)[C@H](C)c1ccco1 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1],2.34362,0.820599142001,3.87013938629991 +243955,"C[NH+](Cc1nc(-c2ccc(Cl)cc2)no1)C1CC(C)(C)[NH2+]C(C)(C)C1 +",[C][NH1+1][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2],1.6877,0.874466987942,4.43802052783179 +230832,"Cc1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c(Br)c1 +",[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1],3.77502,0.814311282199,2.11338848711287 +46002,"CCC(=O)N1CC[C@@H](C(=O)O[C@@H]2C=C(c3ccc(Cl)cc3)CC2)C1 +",[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C@@H1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2],3.6875,0.758895523587,3.23384707523082 +212151,"CC1(C)CCN(C(=O)C2(C(N)=S)CCCC2)C1 +",[C][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][C][C][Ring1][Branch2][C][Ring1][S],2.0914,0.770770423311,2.83780671561982 +176967,"CC(=O)c1ccccc1OC(F)(F)[C@H](F)Cl +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][F][Cl],3.3952,0.594433208168,2.77917682099297 +188047,"N#CC1=C(N)Oc2n[nH]c(-c3ccc(F)cc3)c2[C@@H]1c1ccc(Br)s1 +",[N][#C][C][=C][Branch1][C][N][O][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][N][C@@H1][Ring1][P][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],4.25798,0.626065469012,3.21749970254562 +167229,"Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1[N+](=O)[O-] +",[C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C@H1][Branch1][C][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],3.44072,0.617411054872,2.74051262538844 +31090,"CC[C@@H](Nc1nncc(-c2ccccc2F)n1)c1nc2cc(C)ccc2[nH]1 +",[C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=N][N][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],4.42562,0.525545765534,3.03839116293489 +229391,"CC(C)(C)[NH2+]C[C@H](c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 +",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.2202,0.922389320524,4.12762365733146 +20981,"O=C(NC[C@H](c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1 +",[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.5965,0.829510758009,2.57878071007421 +111569,"CC[C@@H](C)[C@H]1NC(=O)CN(c2ccc(Cl)c(Br)c2)C1=O +",[C][C][C@@H1][Branch1][C][C][C@H1][N][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][#C][=O],2.98,0.892818201334,3.29709394295199 +209526,"Cc1ccccc1[C@H](C)NC(=O)C(=O)Nc1ccccc1CC(N)=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=O],1.83872,0.729311289069,2.4891924341863 +65423,"CCc1ncc(C[NH2+]CC2CCC(C(N)=O)CC2)s1 +",[C][C][C][=N][C][=C][Branch2][Ring1][Ring1][C][NH2+1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][S][Ring1][P],1.0606,0.829731249459,3.56445407172965 +108443,"CC(C)c1ccc(NC[C@H](C)C(N)=O)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][C@H1][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=N],2.3433,0.800765001472,2.38930270905839 +149489,"O=C(NCCN1CCN(c2ccccc2F)CC1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1 +",[O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][C],2.7608,0.6301107377,2.40202909785227 +143696,"CCc1noc(C)c1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1 +",[C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],4.12442,0.81606269217,2.36834321557387 +131570,"COc1ccc(S(=O)(=O)N2Cc3ccccc3OC3(CCOCC3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2],2.8277,0.802194966037,2.87997696175146 +232605,"CC(=O)C1=C(C)C(C(=O)N[C@H](Cc2ncc[nH]2)c2ccccc2)=N[C@@H]1C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C@@H1][Ring2][Ring1][=Branch1][C],2.5583,0.837474195205,3.65345849757919 +110830,"COCC[NH2+]C[C@@H]1CCCCN1c1ccc(C(N)=O)nn1 +",[C][O][C][C][NH2+1][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2],-0.8558,0.668296382603,3.87836515288999 +202352,"Cc1ccc([C@@](O)(CC(=O)N(C)CCc2ccncc2)C(F)(F)F)o1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][C@@][Branch1][C][O][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Branch2],2.82412,0.858515466527,3.17508733877021 +156525,"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)NCC(=O)N1CCCC1 +",[C][C][S@@][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],0.9878,0.800562232883,3.5488905412091 +243961,"Cc1ccc(C(=O)NC2CCN(C(=O)[C@@H](C)c3ccsc3)CC2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1],3.64252,0.878897777861,2.91509017355191 +78662,"CC[C@@H](C)NC(=O)[C@@H](C)[NH+](C)Cc1sccc1C +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C],1.37442,0.812078960596,4.39602060629217 +137024,"CCC[C@H]1CN(C(=O)Nc2ccc(CC)c(F)c2)CCO1 +",[C][C][C][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C],3.4209,0.905274326314,2.65445777348973 +32370,"COc1ccc(OC)c2[nH]c(C(F)(F)F)nc12 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][#C][=Ring1][=Branch2],2.5989,0.883041528678,2.41709735107133 +146115,"COc1cc(CN2CC[NH+](Cc3ccccn3)CC2)cc(OC)c1O +",[C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O],0.7051,0.822186130446,3.26940892848433 +74852,"CC/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1cccc(Cl)c1 +",[C][C][/C][=Branch2][Ring1][Ring2][=N][\N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],4.374,0.615690170326,2.91161885293532 +181448,"CC[NH2+][C@](C)(CCN1C[C@@H]2CCC[NH+]2C[C@@H]1C)C(N)=O +",[C][C][NH2+1][C@][Branch1][C][C][Branch1][P][C][C][N][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C][C][Branch1][C][N][=O],-2.0448,0.558403551088,6.08789552167488 +191394,"Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1F +",[C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][F],2.74512,0.913653081945,1.87465942599192 +32859,"CCSC[C@H](C)N(C)C(=O)[C@@H](C)Cc1c(C)noc1C +",[C][C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],3.07004,0.766661908212,3.69284682151997 +7477,"CCOc1ccc2nc(NC(=O)C[NH+]3[C@H]4CC[C@@H]3CNC(=O)C4)sc2c1 +",[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch2][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],0.5693,0.72706782412,5.09326567629883 +59467,"CC(C)c1ccc([C@H](NC(=O)N(C)C2CCS(=O)CC2)C(C)C)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],4.0596,0.82502012403,3.23683507632677 +98335,"Clc1ccc2nc(NC3CCCCC3)sc2c1 +",[Cl][C][=C][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][Ring1][N][=C][Ring1][S],4.6943,0.814858032823,1.99903488953287 +107872,"CC1=NO[C@@H](CNC(=O)c2ccccc2F)C1 +",[C][C][=N][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S],1.7203,0.87504670165,2.7188350373753 +18219,"CCn1c(C(=O)N(C)[C@H](C)c2ccc([S@](C)=O)cc2)cc2ccccc21 +",[C][C][N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2],4.2318,0.649065360831,3.17889738061396 +128161,"O=[N+]([O-])c1cccnc1N1CCC2(CC1)OCCO2 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.3331,0.599306730133,3.00322809835996 +101492,"C=CCONC(=O)Nc1ccc(Cl)cc1 +",[C][=C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.5791,0.469943524934,2.16019905286985 +83902,"C[C@H]([NH2+][C@H](CO)c1ccccc1F)c1ccc(Cl)c(Cl)c1 +",[C][C@H1][Branch1][S][NH2+1][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.4905,0.846356151311,3.72064281131722 +206162,"O=C(C[NH+]1CCC[C@H](O)C1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 +",[O][=C][Branch1][=N][C][NH1+1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2],2.1627,0.796987259643,5.37216215933459 +84475,"CCN(C[C@H]1CCCO1)C(=O)c1cnc2ccc(C)cn12 +",[C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1],2.28382,0.868094259749,2.96665822981307 +92026,"COC[C@H](O)CC[NH2+][C@@H]1CCc2ccc(OC)cc2C1 +",[C][O][C][C@H1][Branch1][C][O][C][C][NH2+1][C@@H1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N],0.5133,0.780460083736,4.03573469868749 +62563,"c1ccc2c(c1)C[C@H](C[NH2+]C[C@@H]1CN3CCC[C@@H]3CO1)O2 +",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][P][C][NH2+1][C][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2][O][Ring2][Ring1][C],0.4167,0.891461574951,4.28319701501814 +37573,"CC(C)(CCO)c1cc(Cl)sc1Cl +",[C][C][Branch1][C][C][Branch1][Ring2][C][C][O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl],3.7149,0.827852797745,3.09337142421697 +201013,"CC[NH+]1CCC[C@H]1CN(C)C(=O)c1ccc(NC)cc1 +",[C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2],0.8675,0.850061138132,4.16794330192635 +81884,"Cc1ccc(NC(=O)C2CC[NH+](Cn3nc(C4CC4)n(Cc4ccccc4)c3=S)CC2)nc1 +",[C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][N][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=S][C][C][Ring2][Ring1][#Branch1][N][=C][Ring2][Ring1][S],2.93431,0.524161305144,3.40718825187585 +184262,"N#CC1(NC(=O)C[NH+](CCc2ccccc2)[C@H]2CCOC2)CCCCCC1 +",[N][#C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][C][C][C][Ring2][Ring1][=Branch2],1.63568,0.723356803786,4.12319726097275 +37366,"COc1ccccc1[C@H](C)[NH2+]CC(=O)Nc1ccc(C(F)(F)F)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.9771,0.830627885029,3.15136567833346 +221443,"C[C@@H]1C[C@H]([NH2+][C@@H]2CC(=O)N(C)C2=O)CS1 +",[C][C@@H1][C][C@H1][Branch1][S][NH2+1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][S][Ring1][=C],-0.7989,0.660012476305,5.22114714056759 +187598,"[NH3+][C@@H](Cc1cccc(Br)c1)[C@@H]1CSCCS1 +",[NH3+1][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@@H1][C][S][C][C][S][Ring1][=Branch1],2.4507,0.926274223918,4.19461703539496 +757,"CC[C@H](c1ccc(F)cc1)N(C)C(=O)Cn1nnc(-c2ccccc2)n1 +",[C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],3.0889,0.674653106963,2.70875272670319 +45404,"CC[C@H](C)c1ccc([C@@H](O)c2cscc2C)cc1 +",[C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][O][C][=C][S][C][=C][Ring1][Branch1][C][C][=C][Ring1][=C],4.65172,0.810352147012,3.15568516329606 +157997,"COc1cccc2c1OC[C@@H](NC(=O)Nc1cncc3ccccc13)C2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2],3.3686,0.745863336813,2.81609227698221 +116282,"O=C(NC1CCC(c2ccccc2)CC1)C1C[C@@H]2CCC[C@H](C1)C2=O +",[O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O],4.2244,0.860015155153,3.83070830393911 +103667,"Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cc(F)ccc1F +",[C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],4.73214,0.684373285141,2.06292564330981 +243097,"O=C(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCN(c2cccc(Cl)c2)CC1 +",[O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][=C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N],5.3033,0.55079817372,2.12050722921353 +119794,"CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCCC[C@@H]2C)cc1 +",[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C],1.4763,0.757699026575,4.18825902756145 +22649,"C[C@@H](Cc1ccc(Br)cc1F)[C@H](C)[NH2+]C1CC1 +",[C][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C@H1][Branch1][C][C][NH2+1][C][C][C][Ring1][Ring1],2.8811,0.854271205646,4.08329467365975 +173222,"Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)o3)cc2c1C +",[C][C][NH1][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=Ring2][Ring1][=C][C],4.27564,0.441574753082,2.3841542982272 +111597,"O=c1oc2ccc([N+](=O)[O-])cc2n1CCCOc1cccc[n+]1[O-] +",[O][=C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring1][N][C][C][C][O][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],1.6052,0.22468320523,2.79622420670495 +247284,"COc1ccc(OC)c(NC(=O)c2cc(C)n(C3CC3)c2C)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],3.70934,0.889445073841,1.97180790484197 +176376,"COc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(s2)CCCC3)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],2.4429,0.878127220015,2.22037692163708 +38484,"CNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21 +",[C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Ring1][#C],1.4555,0.898189002669,2.25199271846836 +244341,"Cc1ccc(OCCn2cnc3c(oc4ccccc43)c2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1],3.53012,0.563597027619,2.07737785893507 +17315,"CN(Cc1ccc(F)cc1)C[C@H]1CCC(C)(C)[C@@H]1[NH3+] +",[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][NH3+1],2.3042,0.890985410343,3.59328576958606 +102801,"O=C(Nc1cc2c(cc1Br)OCCO2)c1cc([N+](=O)[O-])ccc1Cl +",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],4.0342,0.58389065611,2.18814118516108 +51103,"Cc1cnc(-c2cccc(NC(=O)NCCCC[NH+]3CCC[C@@H](C)C3)c2)o1 +",[C][C][=C][N][=C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][#Branch2],2.86652,0.650582682066,4.12452462221909 +198511,"CC(C)(O)c1ccccc1C(C)(C)O +",[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O],2.1414,0.759627368575,2.27799597030752 +154604,"C[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)NC(N)=O +",[C][C@H1][Branch2][Ring1][=N][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],3.1114,0.678984873177,2.67242507882348 +192604,"CCc1nncn1CCNC(=O)N1CCNC(=O)[C@@H]1C(C)C +",[C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Branch1][C][C][C],0.0065,0.824011273554,3.34250562104432 +219971,"N#CC1(C(=O)OC[C@H]2CCCCO2)CCCC1 +",[N][#C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][C][Ring1][#C],2.18268,0.707998088969,3.12532444082899 +242839,"O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccncc1 +",[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1],2.3194,0.51885635165,1.99862054350909 +163830,"Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)c(C)s1 +",[C][C][=C][C][Branch2][Ring2][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][#C],2.97916,0.575540377248,2.6775224067316 +2065,"Cc1cc(C)c(O)c(C(=O)Nc2ccccc2N2CCOCC2)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1],3.09794,0.898314715019,1.99924773611672 +39677,"CCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(Cl)c2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][Branch1][S][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],5.2953,0.545783327302,2.39973293437163 +167553,"O=C(CSc1ccncc1)Nc1cnc(-c2ccccc2)nc1 +",[O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N],3.2694,0.718115492785,2.05987597206886 +162976,"CC(C)c1nn(C)c2sc(C(=O)Nc3ccnc4ccnn34)cc12 +",[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][=C][C][Ring2][Ring1][Branch1][=Ring1][P],3.0532,0.614523206803,2.86253099403527 +80267,"Cc1cc(C)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2[NH3+])c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][NH3+1][=C][Ring2][Ring1][Branch1],2.63834,0.863962134502,3.55832227832402 +144512,"C[NH+](C)C1(CNC(=O)CNC(=O)N2CCc3ccccc3C2)CCOCC1 +",[C][NH1+1][Branch1][C][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][Branch2],-0.4358,0.678369522263,3.26565483296689 +171146,"O=C(Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccc(Cl)cc1 +",[O][=C][Branch2][Ring2][#Branch1][N][N][C][=C][C][=C][Branch2][Ring1][=Branch2][N][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][Ring1][N][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.2826,0.462045513352,2.58008970187379 +225226,"C[C@H](NC(=O)c1ccoc1)C(=O)O[C@@H](c1ccccc1)c1ccncc1 +",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],3.1257,0.681793765862,3.03001707292165 +86495,"Cc1nc(C2CCN(C(=O)N[C@H](C)c3ncc(C)s3)CC2)no1 +",[C][C][=N][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1],2.79314,0.926417530511,3.18559834685177 +171844,"CC(C)COC(=O)N1CCC[C@@H]1C(=O)Nc1ccc2c(c1)OCO2 +",[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.6108,0.91303750189,2.58100895183246 +208946,"C[NH2+][C@H]1CCN(c2cccc(C(C)C)c2)C1 +",[C][NH2+1][C@H1][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring1][=C],1.5819,0.825337869453,3.55852846934461 +126738,"C[C@H]1COC[C@@H](C)N1Cc1ccc([N+](=O)[O-])o1 +",[C][C@H1][C][O][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2],1.797,0.599053292153,3.51920697708251 +81832,"C[C@H]1CCCN(C(=O)NCc2ccc(C#CC[NH3+])cc2)C1 +",[C][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch1][C][#C][C][NH3+1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2],1.2215,0.798656311655,3.14946899904384 +223966,"C[C@H]1Cc2cc(F)c(F)c(F)c2[C@H]1Cl +",[C][C@H1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C@H1][Ring1][N][Cl],3.576,0.451844533025,3.72035242694639 +173301,"Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(C#N)cc4)nnc23)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][N][=C][Ring2][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][=N],3.9396,0.4509868381,2.25760506722095 +15724,"C[C@@H](C[C@@H]1CCC[NH2+]1)[NH2+]C[C@]1(O)CCC[C@@H](C)C1 +",[C][C@@H1][Branch1][=Branch2][C][C@@H1][C][C][C][NH2+1][Ring1][Branch1][NH2+1][C][C@][Branch1][C][O][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],-0.0046,0.655272422785,5.83127434602278 +114796,"O=C(CSc1nnc(Nc2cccc(F)c2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 +",[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],3.7332,0.50258187168,2.99370184798762 +164807,"C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)CCCOc1ccc(Cl)cc1)CC2 +",[C][NH1+1][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1],1.777,0.837033482499,4.71252429547334 +77223,"CCn1c([C@@H]2CCC[NH2+]C2)nn(Cc2ncccn2)c1=O +",[C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][N][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-0.6562,0.845036109879,4.08956787672353 +45069,"O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1 +",[O][=C][Branch2][Ring1][P][C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][C][Ring1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.0517,0.403880884257,2.38164074569705 +8542,"C#CCCN1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1 +",[C][#C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],1.931,0.848072123105,2.73608424448329 +233723,"C[C@H](CNC(=O)c1[nH]nc(C2CC2)c1Cl)Oc1cccc(F)c1 +",[C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.2769,0.835441048237,3.06692193043165 +231108,"CC[C@H](CO)[NH+]1CCN(Cc2cccc(F)c2Cl)CC1 +",[C][C][C@H1][Branch1][Ring1][C][O][NH1+1][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],0.9505,0.859901911786,4.1639449652119 +206418,"C[C@@H]1CN(C(=O)c2ccc(=O)[nH]c2)C[C@H](c2ccccc2)O1 +",[C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1],1.9771,0.926774378813,2.95792641317222 +119894,"C[C@H](O)c1ccnc(S[C@@H]2CCC[C@@H](C)C2)c1 +",[C][C@H1][Branch1][C][O][C][=C][C][=N][C][Branch1][=N][S][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=C],3.8057,0.859513891965,3.58892560829466 +231844,"C[C@H]1CCN(C(=O)CCCCc2ccc(Cl)c(Cl)c2)C[C@@H]1O +",[C][C@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C@@H1][Ring2][Ring1][Ring2][O],3.9355,0.794576884907,2.87427788137615 +138438,"CN(c1ccccc1)C1CCN(C(=O)c2c(O)cccc2O)CC1 +",[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][S],2.8388,0.903839322083,2.23746063204432 +91261,"C[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O +",[C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N][=O],3.476,0.70169799469,2.94908391483872 +180966,"O=C(Nc1nnc(-c2ccncc2)s1)c1cc2c(ccc3ccccc32)oc1=O +",[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Ring1][=C][=O],4.112,0.347809236971,2.3141393106615 +201198,"COc1cc(Br)cc(CN(C)CCc2ncc(C)s2)c1O +",[C][O][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C][O],3.60272,0.821691318557,2.64501072918548 +202487,"CC(C)Cn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1N1CCOCC1 +",[C][C][Branch1][C][C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1],3.6245,0.496251344966,2.46789898745529 +15087,"O=C(Nc1ccccc1OCC(F)(F)F)N1CCC[C@@H]1c1cccc(F)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],5.1358,0.71551182211,2.61222822304078 +1349,"CC(C)(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2Cl)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][S][C][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],2.637,0.804628926456,4.16494695660352 +192366,"O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)Nc1cccc(F)c1 +",[O][=C][Branch2][Ring2][Ring2][C][C][C@@H1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.3279,0.496938175103,2.88065240389239 +217387,"CSCc1ccnc(NCc2ccc(N3CCc4ccccc4C3)[nH+]c2)c1 +",[C][S][C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][=C][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][NH1+1][=C][Ring1][S][=C][Ring2][Ring1][Branch2],3.9335,0.682838680333,3.23121115414571 +38106,"COc1ccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)cc1O +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O],3.4622,0.653126063141,2.0018530837103 +240397,"COc1cc(CC(=O)NCc2cc(C(C)C)no2)ccc1C +",[C][O][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][C],2.97392,0.881967634761,2.19672209615271 +202083,"Cc1ccc(NC(=O)N2CCc3ccc(O)cc3C2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][S][Ring2][Ring1][Ring1],3.35232,0.829390854181,2.40358624073557 +97275,"C[C@@H](OC(=O)c1nc(C2CC2)n2ccccc12)C(=O)Nc1ccccc1 +",[C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3957,0.702544327394,2.63452050217096 +53061,"O=C(c1ccc(O)cc1)C1CCN(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch2],2.5971,0.536283285385,3.34340341189853 +233105,"COc1cccc(N2CC[NH+]([C@H](C)c3nc(C(C)(C)C)no3)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][C][NH1+1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1],1.8418,0.922467015313,3.90274903237073 +244622,"CC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],2.8427,0.649669423587,1.81854188194174 +117275,"CC(C)N1C[C@H](C(=O)N2CCC(N(C)c3ccccc3)CC2)CC1=O +",[C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O],2.3707,0.843577681415,2.77415694445864 +145884,"C#CCNC(=O)c1ccccc1NC(=O)c1nnn(-c2ccc(C)cc2)c1C +",[C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C],2.49944,0.671964168333,2.25691114738905 +217164,"O=C(Cc1ccc2ccccc2c1)N1CCN(c2nc3ccc(F)cc3s2)CC1 +",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S],4.4799,0.482366670429,2.1225036545529 +159788,"C[NH2+][C@H]1CCC[C@H]([NH+]2CCCC2)C1 +",[C][NH2+1][C@H1][C][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O],-0.8305,0.585137427954,6.37482464520771 +138837,"CC(C)c1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=N][C@H1][C@H1][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C@H1][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][S][Ring2][Ring1][O][C][=C][Ring2][Ring1][P],-0.4403,0.644974929374,4.34270541106533 +172576,"Cc1cccc(O[C@H](C)C(=O)Cl)c1 +",[C][C][=C][C][=C][C][Branch1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][Cl][=C][Ring1][N],2.52772,0.697026116359,2.36903908466445 +129006,"Cc1ccc(OCc2cn3cc(Br)ccc3n2)nc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][=C][Ring2][Ring1][C],3.37922,0.728692843825,2.42331467779025 +156628,"Cc1ccc(NCc2ccc(C3CC3)cc2)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1],4.39272,0.625402396944,1.89068351612969 +131882,"C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)NCCc1ccc(O)cc1 +",[C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],3.8607,0.807429688239,2.46998501383016 +38881,"CC[C@H](C)n1c([C@H](C)CC)nc2cc(C(=O)[O-])ccc21 +",[C][C][C@H1][Branch1][C][C][N][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring1][S],2.8843,0.83459844458,3.52784778910584 +217498,"CC[C@@H]([NH2+][C@H](C)c1c(C)noc1C)C(=O)Nc1cc(C)on1 +",[C][C][C@@H1][Branch1][P][NH2+1][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1],1.62956,0.852199723295,4.20955124833706 +41648,"O=C(NCCC(=O)N1CCCCC1)Nc1cccc(N2CCCCCC2)c1 +",[O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N],3.5911,0.809428705637,2.00165663369781 +145186,"Cc1cc(C)c2c(c1)/C(=N\NC(=O)[C@@H](C)SCc1ccccc1)C(=O)N2 +",[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][/C][=Branch2][Ring1][Branch1][=N][\N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1],3.39774,0.780142839177,3.07057218103634 +227320,"CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C[NH+]1CCCCC1 +",[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][C][=Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],2.7382,0.740913735442,3.2588468409589 +77431,"Cc1ccc(C(=O)NC2CC[NH+](CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][S][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][P][O][Ring2][Ring1][=Branch2],1.06002,0.743057282654,4.12382503134161 +176130,"CC(C)Oc1ccc(NC(=O)NCC(=O)NCc2ccccc2)cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.9117,0.718183208509,1.74597669663168 +99764,"COc1cc(NC(=O)c2cnc(C)cn2)ccc1NC(=O)C1CCCCC1 +",[C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],3.56472,0.821161807989,2.09782885894092 +157901,"COc1ccc(OCC(=O)N2CCCSC[C@H]2C[NH+](C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][C@H1][Ring1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],0.5526,0.838127074307,3.47908994448491 +80283,"COCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N(C)Cc2cc(C)on2)[C@H]3C1=O +",[C][O][C][C][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O],0.36982,0.695913994148,5.13838452497645 +200946,"C[C@@H]1CCC[C@@H]1NC(=O)C1(c2ccc(F)cc2F)CCOCC1 +",[C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C],3.3178,0.910064345103,3.20142837418331 +98613,"CCOCC(=O)N1CC[C@H](n2c(-c3ccco3)nc3cccnc32)C1 +",[C][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring1],2.5012,0.712530161604,2.98452543459864 +198429,"COc1ccc2[nH]cc(C3=CC[NH+](Cc4nc(CC(F)(F)F)no4)CC3)c2c1 +",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#C][C][=C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][#Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.5365,0.697992885249,4.15385100019741 +10627,"O=C(NCCn1cc[nH+]c1)[C@H]1CC=CCC1 +",[O][=C][Branch1][O][N][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C@H1][C][C][=C][C][C][Ring1][=Branch1],0.7747,0.761131704046,4.21050424675869 +50935,"Cc1ccc2ncc(C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)n2c1 +",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2],2.36332,0.799969547002,2.44507397865156 +167912,"O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccccn1)C[C@H]1CCCO1 +",[O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1],3.2931,0.717792596805,2.76987460968046 +150059,"CCCc1nnc(Cn2nc(-c3ccco3)oc2=O)s1 +",[C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][S][Ring1][P],1.9486,0.717989189259,2.75990624631982 +226747,"Cc1nc(C2CCN(S(=O)(=O)N(C)C)CC2)nc2c1CC(=O)N2CCc1ccccc1 +",[C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=N][C][=C][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.90262,0.68481158263,2.71150847813821 +144049,"O=S(=O)(NCc1cccnc1-n1cccn1)c1cccs1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],1.8073,0.783014934847,2.38393895460619 +136490,"COCC1CCN(c2ccc(C#N)cn2)CC1 +",[C][O][C][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C],1.81608,0.801282294097,2.20574852846536 +162700,"C[C@@](O)(c1ccc(Cl)cc1)[C@H]1CCC[C@H](S(C)(=O)=O)C1 +",[C][C@@][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],3.1509,0.918839163324,3.46227065517887 +185936,"O=C1CN(Cc2[nH][nH]c(=O)[nH+]2)[C@@H]2CCCC[C@H]2N1 +",[O][=C][C][N][Branch1][N][C][C][NH1][NH1][C][=Branch1][C][=O][NH1+1][=Ring1][=Branch1][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Ring1][P],-1.2399,0.647997099308,4.71467592069251 +72406,"COc1cccc2c1OCCCN(C(=O)c1cn3c(n1)C[NH2+]CC3)C2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][NH2+1][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1],0.3936,0.874991698699,3.43391108865293 +178140,"Cc1cc(C(=O)N2CCC(c3nnc(Cn4cccn4)n3C)CC2)cs1 +",[C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][Ring1][O][C][C][C][Ring2][Ring1][C][=C][S][Ring2][Ring1][=Branch2],2.44962,0.707073475971,2.71924672023289 +66726,"CCOc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CC[NH+](C)C)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][C][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][=Branch1][C][=O][N][Ring1][P][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][N],1.89,0.632302944873,3.3927282599329 +24739,"CN1CCN(C(=O)[C@H](N)c2ccccc2)C(C)(C)C1=O +",[C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C][=O],0.7656,0.880936653355,2.92260091759285 +213469,"CCOc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.2545,0.623345687743,2.08084766150784 +59264,"CC[NH2+][C@@H]([C@@H]1CCOC2(CCCC2)C1)[C@]1(C)CCCO1 +",[C][C][NH2+1][C@@H1][Branch1][P][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1],2.2468,0.860105791525,5.31272925218134 +191622,"C[C@H]1CCC[C@](C[NH3+])(C[C@@H]2CCCN(S(C)(=O)=O)C2)C1 +",[C][C@H1][C][C][C][C@][Branch1][Ring1][C][NH3+1][Branch2][Ring1][Ring2][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],1.4865,0.863194505343,4.11773256660078 +42868,"O=C(Oc1ccc(-n2ccnn2)cc1)C1CC=CC1 +",[O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][=C][C][Ring1][Branch1],2.1389,0.480480877903,2.60397394352452 +136147,"Cc1cc(F)cc(N[C@@H](C(N)=O)C2CCC(C)CC2)c1 +",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],3.22622,0.874294075499,2.85418669847863 +179028,"CCCCc1ccc([C@H](O)C(F)(F)C(F)F)cc1 +",[C][C][C][C][C][=C][C][=C][Branch1][P][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][=C][Ring1][=C],3.963,0.7443442864,2.89293868921896 +108235,"C=CCSc1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1C +",[C][=C][C][S][C][=N][N][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring1][P][N][Ring2][Ring1][=Branch1][C],4.0211,0.477461671659,2.12090877902084 +130136,"Cc1cc(C)c2nc(C3CC3)cc(C(=O)NCCCc3nc(C)no3)c2c1 +",[C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2],3.78306,0.65312221288,2.50265632621049 +193391,"CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)Cc2cccc(F)c2F)C1 +",[C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Ring1][S],2.9751,0.83026306485,2.81092583407648 +163684,"O=C(Nc1ccccc1OC[C@H]1CCCO1)N1CCc2n[nH]cc2C1 +",[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2],2.5577,0.893034505081,3.14694827798997 +5347,"CCC[C@@H]1CN(C(=O)Nc2ccccc2N2C[C@H](C)O[C@H](C)C2)CCO1 +",[C][C][C][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][O][Ring2][Ring1][#Branch1],3.333,0.877428848601,3.29217949824625 +137385,"COc1ccc([C@@H](CNC(=O)[C@H]2CC=CCC2)[NH+](C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2],1.3533,0.78776054483,3.85158752625269 +237500,"O=C(Nc1ccc(Br)cn1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][S][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2][C][=C][Ring1][#C],2.6444,0.515536333922,2.33540356553742 +152157,"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)[O-])cc1 +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.6309,0.813487244337,2.59448751631441 +152034,"C#CCN(Cc1ccc(OC)cc1O)[C@@H]1CCS(=O)(=O)C1 +",[C][#C][C][N][Branch1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.0231,0.83422264047,3.12236021920299 +41821,"Cc1ccc(-c2cc3cccnc3n2CCC(=O)[O-])cn1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][=N][Ring2][Ring1][Ring2],1.54672,0.733338627411,2.79193131273986 +18104,"CCOc1cc(/C=C(/CO)C(C)C)cc(Cl)c1OC +",[C][C][O][C][=C][C][Branch1][N][/C][=C][Branch1][Ring1][/C][O][C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Ring1][=C][O][C],3.779,0.838136982192,2.57911772180506 +227043,"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1CN(C2CC2)CCO1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][O][Ring1][=Branch2],1.2538,0.622151018215,2.89149945759767 +86356,"C[C@H]1CC[C@@H](C(C)(C)[C@@H]2CCO[C@]3(CCOC3)C2)[C@H](Br)C1 +",[C][C@H1][C][C][C@@H1][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C@H1][Branch1][C][Br][C][Ring2][Ring1][Ring2],4.798,0.630743205867,5.06953734051376 +172686,"Cn1cnc([N+](=O)[O-])c1Oc1ccc(C#N)cc1 +",[C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],1.99228,0.610582558494,2.57655973368422 +56692,"CNC(=O)C1CC[NH+]([C@@H](C)C(=O)N[C@@H](C)c2ccccc2C)CC1 +",[C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2],0.60162,0.753314299572,4.03033985597948 +14252,"CC1CC[NH+](CC(=O)Nc2ccc3c(c2)COC3)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],0.9701,0.875498744186,3.66593887231451 +76017,"C[NH2+][C@@H]1c2cc(OC)ccc2CC[C@H]1n1cncn1 +",[C][NH2+1][C@@H1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][N][C][=N][C][=N][Ring1][Branch1],0.7085,0.898216272052,4.02585515635314 +81381,"CC[C@@H](C)N(CC)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1 +",[C][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1],0.82,0.698663441471,4.66259810679648 +206674,"CN(CCc1cccs1)c1cccc(Cl)c1C=O +",[C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=O],3.8929,0.748718255941,2.41113940789237 +91640,"CC(C)CC(=O)C1=C([O-])C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(O)cc1 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],2.7478,0.799034902137,3.0222585445761 +118336,"Fc1ccc([C@H](CC(F)(F)F)NCc2ccc3c(c2)OCCO3)cc1 +",[F][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],4.3802,0.773486903837,2.70761216191723 +20776,"Cc1ccc(CNC(=O)c2cccc(C#N)c2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],2.7967,0.904574517378,1.60421561019119 +174228,"CN(C)C(=O)[C@@H]1CCCN1C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#C],0.3249,0.838200115083,3.23518117107564 +73218,"CCOC(=O)CCc1ccc(NC(=O)C2C[C@@H](C)O[C@H](C)C2)cc1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P],3.3244,0.79659177076,2.85627853670174 +24753,"CNC(=O)c1ccccc1NC(=O)c1ccc(SCc2cccnc2)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C],3.9858,0.61519233616,1.95187921627589 +42464,"CC[C@@H](O)C[NH+]1CCC(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)CC1 +",[C][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1],-0.62678,0.643889767055,4.14717486807533 +145457,"COc1cc(Cl)c(C)cc1NC(=O)CSC(=S)N(C)C +",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=Branch1][C][=S][N][Branch1][C][C][C],3.17522,0.845362707353,2.32721042528984 +58124,"Cc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],4.74932,0.654785432585,2.12237000731083 +165900,"CC(C)c1nnc(CCC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)o1 +",[C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=Branch1],4.0949,0.775954781885,2.47124408558076 +165116,"O=C(NCCC1=CCCCC1)N1CCC(n2cncn2)CC1 +",[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O],2.5151,0.868150576999,2.63394560570747 +188710,"COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccccc1F +",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.59692,0.908767734688,1.91176021962245 +199059,"CCCCN(C(=O)N[C@H](C)Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 +",[C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],3.23324,0.777207452622,3.18737246187073 +231640,"Cc1cc(C)c(CNc2ncnc3[nH]ncc23)c(=O)[nH]1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1],1.27014,0.67298371433,2.71288259701087 +89615,"CC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc([C@H]3C[C@@H]3C)o2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],3.4263,0.735507349844,2.95377844661961 +241468,"CCn1c(SCc2nccn2C)nc2sc(C)c(C)c2c1=O +",[C][C][N][C][Branch1][O][S][C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O],3.12054,0.536176275951,2.51719473171387 +9805,"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2cc(Br)ccc2F)C1 +",[C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S],2.0164,0.853411280857,4.00033750627743 +199771,"Cc1cccc(CCNC(=O)[C@H]2C=C3C(=O)[NH+]=c4ccccc4=C3S2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C@H1][C][=C][C][=Branch1][C][=O][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][S][Ring1][=C][=C][Ring2][Ring1][=Branch2],-0.25568,0.81411817079,3.98032579115225 +119163,"COc1ccc(Nc2c(Cc3ccccc3)c(C)nc3ncnn23)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][P][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2],3.78432,0.536221789278,2.3650861771413 +96887,"C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](Sc2nccs2)C1 +",[C][NH2+1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@@H1][Branch1][=Branch2][S][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][#C],-0.1403,0.854247426775,5.02756524222163 +17214,"CC(C)(C)Oc1cc(CNC(=O)c2ccc3nnnn3c2)ccn1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][=C][C][=N][Ring2][Ring1][Ring1],1.6266,0.789560378585,2.65259072254205 +44895,"C[C@H](NC(=O)NCCOC[C@H]1CCCO1)c1ccc(Cl)s1 +",[C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],2.9573,0.747515168864,3.1244207423517 +236755,"CCOc1c(Cl)cc(CN[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1OC +",[C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][O][C],1.9025,0.807514313988,3.85842844884147 +205683,"Cc1ccc(SCCNC(=O)N2CCC[C@@H](c3nc(C)no3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][S][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch2],3.36774,0.641297890064,2.82276199940369 +134341,"Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C(C)(C)C)cc2c1 +",[C][C][=C][C][Branch1][C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][S],4.22794,0.458464130778,2.68582649690314 +234088,"C[C@H]1CN([C@@H](C)c2nnnn2-c2ccccc2)C[C@@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],1.8325,0.867625892248,3.30414899304012 +58169,"Cc1cccc([C@@](C)([NH3+])[C@H]2CCO[C@]3(CCSC3)C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][NH3+1][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1],2.75442,0.904839230756,4.89399504863534 +68849,"Oc1ccc(Br)cc1/C=N/c1n[nH]c2ncccc12 +",[O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=N][/C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.1766,0.702732364767,2.83181901345459 +46260,"COc1ccc2c3c1O[C@H]1[C@@H](O)CC=C[C@@]31CC[N+](C)(C)C2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C@@H1][Branch1][C][O][C][C][=C][C@@][Ring1][#Branch2][Ring1][#Branch1][C][C][N+1][Branch1][C][C][Branch1][C][C][C][Ring1][P],1.9949,0.640130991656,4.84971792974632 +155473,"Cn1cc(C[NH+](C)CC2CCOCC2)c(-c2cccnc2)n1 +",[C][N][C][=C][Branch1][#C][C][NH1+1][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1],0.9234,0.906494058454,3.87637642810612 +49877,"CN(CC(=O)N1CCOC[C@@H]1C1CC1)C(=O)c1cccs1 +",[C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],1.4575,0.854390742828,2.9757331320295 +182171,"Cc1ccc([C@H]2CCCN2C(=O)N[C@H](CCCO)c2ccccc2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch2],4.41682,0.768768477984,3.06488066578848 +166121,"Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3S2)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][C][Cl],4.30392,0.858757919568,2.64404072865897 +124507,"Cc1cc(C)c(C(=O)N[C@@H]2CC3(CCOCC3)Oc3ccccc32)c(=O)[nH]1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2],2.79454,0.848894472861,3.58803679898143 +114521,"COC(=O)C1CCN(C(=O)[C@@H](C)[NH+](C)Cc2sccc2C)CC1 +",[C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1],0.87132,0.822725961652,3.95011865313513 +130587,"O=C(c1cc2c(s1)CCCCC2)N(Cc1cccnc1)C[C@H]1CCCO1 +",[O][=C][Branch1][P][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][C][C][C][O][Ring1][Branch1],4.2334,0.710045360406,2.85730438855485 +57365,"COc1ccc(-c2nc3cc(C)ccc3n2C)cc1OCCCC#N +",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring1][P][O][C][C][C][C][#N],4.2399,0.606776094715,2.22889153953525 +230463,"CC(C)NC(=O)CN1CCN(C(=O)NCCCn2cccn2)CC1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][P],0.125,0.711617968009,2.23537352797192 +4541,"CC(C)C[C@@H](O)CNC(=O)Nc1ccccc1C(=O)N1C[C@H](C)C[C@@H](C)C1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2],3.3332,0.70022032718,3.17387763382227 +129616,"CC[C@@H](C)[NH2+][C@H](CN=[N+]=[N-])C(=O)[O-] +",[C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Branch1][Branch1][C][N][=N+1][=N-1][C][=Branch1][C][=O][O-1],-1.2229,0.33610798175,5.68034700767496 +20239,"O=C(Nc1cccnc1)[C@H]1CCCO1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C][C][O][Ring1][Branch1],1.1991,0.77491392293,2.41564857218373 +140395,"COc1cc(OC)c(C(=O)N[C@@H]2CC(C)(C)Cc3oc(C)cc32)cc1OC +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][C],4.05732,0.824585973743,2.9461716523 +110726,"COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C],4.79458,0.409999902567,2.82910094013882 +215854,"CNC(=O)[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1 +",[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][Ring1][P],2.7162,0.906391506585,2.75219284519768 +237904,"NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)cc2I)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][I][=C][Ring2][Ring1][C],3.4349,0.73417926128,1.95997641395444 +215715,"CCOCCSc1ccc(N)cn1 +",[C][C][O][C][C][S][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1],1.7924,0.58272286861,2.38679151716059 +90477,"Cc1cc(NC(=O)CO[C@H]2CCC[C@@H](C)C2)n(Cc2ccccn2)n1 +",[C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Branch2],3.16862,0.862907578071,3.14612681963464 +3736,"Cc1cnn(CCCCC[NH+]2CCN(c3ccc(O)cc3)CC2)c1 +",[C][C][C][=N][N][Branch2][Ring1][O][C][C][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Ring2][Ring1][#Branch1],1.47252,0.763909741075,3.45626686992408 +118559,"Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc2c(c1)CCC2 +",[C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],1.97492,0.830090449901,2.53077164722676 +190948,"CCc1nc(NC(=O)CCc2cc(OC)ccc2OC)sc1C +",[C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][S][C][=Ring2][Ring1][Ring2][C],3.60242,0.819067180305,2.12328448451229 +175778,"CNC(=O)c1ccc(NC(=O)N2CCC[C@H](c3nc(C)no3)C2)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1],2.14912,0.892332485712,2.64083664729102 +239970,"Cc1cccc(OC[C@@H](C)NC(=O)c2ccc(C)[nH]c2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Branch1],2.18904,0.891573814813,2.5654390384466 +21282,"CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 +",[C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2],5.04682,0.578324793823,2.42948452738349 +237404,"CCc1cnc(CNC(=O)N[C@H]2[C@H]3CCO[C@@H]3C23CCCC3)s1 +",[C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C@H1][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][Branch1],2.8524,0.88270396213,4.54496402591561 +85059,"CC(=O)c1ccc(Oc2ccc(C(=O)NC3(C#N)CC3)cc2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1],3.46748,0.837045888899,2.04730720123456 +169428,"CC[C@@H]1CCC[C@](O)(Cc2[nH+]c3ccccc3n2C)CC1 +",[C][C][C@@H1][C][C][C][C@][Branch1][C][O][Branch1][S][C][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1],3.2563,0.850687328651,4.19053766542863 +4687,"Cc1cnc2c(c1)[nH]c(=S)n2CC(C)(C)S(C)(=O)=O +",[C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=S][N][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],2.22551,0.884802889045,3.11227386660144 +133781,"CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)CCc1ccc(OC)cc1 +",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],1.8845,0.811228027514,3.88176911007882 +167998,"Cc1n[nH]c(C(=O)Nc2ccc(N(C)C)cc2)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring1][P],1.43142,0.866317764706,2.41289819522268 +43598,"Oc1ccccc1NC[C@@H](O)Cn1ccc2ccccc21 +",[O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][C][O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.8199,0.626484747225,2.58340142022921 +123188,"C[C@H](C#N)C[NH2+][C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1 +",[C][C@H1][Branch1][Ring1][C][#N][C][NH2+1][C@@H1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C],1.54538,0.828360628146,4.44938603979426 +111486,"CC1=NN(C(=O)c2ccc(-c3ccccc3)cc2)[C@@](O)(C(F)(F)F)C1 +",[C][C][=N][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch2],3.8263,0.868995836577,2.72128005960436 +45835,"NS(=O)(=O)C[C@@H]1CCCN(C(=O)c2cc3cccc(Cl)c3o2)C1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][C],2.2269,0.914287119715,2.95054500735473 +236024,"COc1ccccc1[C@@H](C#N)NC(=O)c1cc(C(C)C)no1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2],2.80128,0.91093158643,2.92673739910233 +196479,"C[C@@H](CCN1CCOCC1)[NH2+][C@H](C)c1cccc(N2CCOC2=O)c1 +",[C][C@@H1][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N],1.3784,0.817378374555,3.84730566578848 +219315,"O=C(NC1(c2nc(-c3cnccn3)no2)CCCCC1)c1cc2cc(Cl)ccc2[nH]1 +",[O][=C][Branch2][Ring1][=C][N][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][C][C][Ring1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],4.2507,0.487809344612,2.88828155022071 +66129,"CCC[C@H]1CN(C(=O)c2nc(-c3ccccc3)[nH]c2C)C[C@@H]1[NH3+] +",[C][C][C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][C][C][C@@H1][Ring2][Ring1][Ring1][NH3+1],1.86772,0.909562344546,3.70534955761526 +38911,"COc1ccc(F)cc1NC(=O)N1CCC[C@@H](C)[C@@H]1CO +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][O],2.459,0.89992674596,2.94878180335966 +32184,"C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)C1 +",[C][C@@H1][C][C][C][N][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][P],4.4283,0.538588609787,2.79227266536667 +196920,"Cc1nc2ccccc2c(=O)n1/N=C\c1ccc(F)cc1 +",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][/N][=C][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.72622,0.674681156524,2.03833131273986 +164824,"C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)NC1CC1 +",[C][C@H1][Branch2][Ring1][=Branch1][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],3.1492,0.844283409054,2.51348045927852 +193531,"COCC[S@](=O)[C@H](C)C(=O)Nc1ccc(F)c(Cl)c1 +",[C][O][C][C][S@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2],2.2012,0.878896745321,3.09612995684677 +19705,"C[NH+](C)CCNc1ccc(C#N)c(N)c1 +",[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=C][Ring1][=Branch2],-0.30312,0.611819250423,3.6640336816557 +64929,"CCOC(=O)N1CCC([NH2+]C[C@@H](C)c2nc(-c3ccccc3)no2)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][NH2+1][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Branch1],2.0244,0.857016850961,3.54267102192148 +203189,"CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 +",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2606,0.615317706605,2.50074830788971 +149901,"CCSCc1ccnc(NC2CCN(C(=O)CC)CC2)c1 +",[C][C][S][C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch2][=C][Ring1][P],3.1476,0.864721529212,2.40316131273986 +100946,"CC(C)c1nc2cc(NC(=O)CN3CCS(=O)(=O)CC3)ccc2o1 +",[C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1],1.6201,0.907510450887,2.48121053074088 +224839,"O=C(N[C@H]1CC[C@@H]2CCC[C@@H]21)c1ncc(F)cc1F +",[O][=C][Branch1][=C][N][C@H1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.6683,0.890341730681,3.40294739305554 +53769,"C[C@H]1Cc2cc(-c3cc(CNC(=O)CCn4cnc5ccccc5c4=O)no3)ccc2O1 +",[C][C@H1][C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][O][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][N][O][Ring2][Ring1][#C],3.0814,0.498588905711,2.94689756765773 +25513,"CCC[C@@H](CS)C[NH+](C)Cc1ccncc1 +",[C][C][C][C@@H1][Branch1][Ring1][C][S][C][NH1+1][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],1.4424,0.695857276654,4.48590405880633 +188159,"C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O +",[C][#C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],4.24352,0.56496855124,2.26785901129318 +113565,"C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1S(=O)(=O)c1ccccc1 +",[C][C@@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.243,0.939206527874,2.92913410643183 +200480,"COc1ncnc(N)c1CN1CCO[C@H](c2ccc(Br)cc2)[C@@H]1C +",[C][O][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Ring1][=N][C],2.7919,0.85615649175,3.46164684898647 +134198,"CC(=O)NC[C@H]1CCCN(C(=O)Nc2ccc(N(C)C(C)C)c(F)c2)C1 +",[C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Branch1],3.0503,0.834311921604,2.80553299375247 +168048,"CC(C)[C@@H](NC(=O)CS[C@@H]1N=NNN1c1ccccc1Cl)C1[NH+]=c2ccccc2=[NH+]1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C@@H1][N][=N][N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2],-1.3703,0.446752695373,4.93021920474717 +147503,"CCc1ccccc1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2],3.4792,0.789024839412,2.51982734496255 +227480,"Cc1nn(C)c(=O)c(C(=O)N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c1C +",[C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch2][C],1.62344,0.887511180725,3.37007650149308 +36493,"CC[NH+]1CCN(c2cc(CNc3cccc(C(=O)OC)n3)cc[nH+]2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][#Branch2][=C][C][=NH1+1][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2],0.0192,0.733595250722,4.26591195100212 +104980,"CCc1nnc([C@@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1 +",[C][C][C][=N][N][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C][Ring1][#C][O][Ring2][Ring1][=Branch1],2.52598,0.857050379539,2.925077730113 +203946,"CN(C)[C@@H](C(=O)N1CC(c2cccnc2)C1)c1ccccc1F +",[C][N][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.4494,0.869443501753,2.7847914015855 +11055,"Cc1cc(C(=O)N2CCN(CC(C)(C)C[NH+](C)Cc3ccccc3)CC2)on1 +",[C][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][O][N][=Ring2][Ring1][O],1.48192,0.792227825374,3.59122590282642 +32918,"CCCCNC(=O)Cc1noc(CN2CCc3c([nH+]cn3C)C2)n1 +",[C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch2][Ring1][C][C][N][C][C][C][=C][Branch1][#Branch1][NH1+1][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2][=N][Ring1][S],0.2393,0.750961376863,3.48217795449169 +26042,"CCC(=O)N1CCN(C(=O)NCc2ccc3c(c2)CCCN3C)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1],1.8328,0.916302151029,2.21565188623081 +15343,"Cc1ccc([C@H](C)N2CC[NH2+]C[C@@H]2C(=O)N(C)C)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C][NH2+1][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][F],0.53092,0.900758319545,4.0915775034853 +169268,"Cc1nc2nc(N3CCCC3)nn2c(Cl)c1C +",[C][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring1][#C][C],1.99474,0.73136131725,2.68778100491748 +179518,"Cn1ncnc1CCNC(=O)N[C@H]1CCCC[C@@H]1C(C)(C)C +",[C][N][N][=C][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],2.2617,0.897932529755,3.31036136183012 +225545,"O=C(Nc1ccccc1)Nc1nnc(COc2ccc(Br)cc2Br)s1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][S][Ring1][#C],5.2861,0.498512226183,2.10876085156126 +107277,"COc1c(C)c[nH+]c(CN(C)c2c(C)noc2C)c1C +",[C][O][C][=C][Branch1][C][C][C][=NH1+1][C][Branch1][P][C][N][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][P][C],2.36738,0.86062613551,3.76875682103246 +45056,"COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC(C)=O)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],4.1551,0.507809811327,3.17668080543567 +207764,"CCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],3.934,0.867881292641,2.50714958945532 +210504,"O=S(=O)(Nc1cnn(Cc2ccccc2F)c1)c1ccc(Cl)cc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.5247,0.734539357297,1.98489049629771 +2372,"CC1(C)CN([C@@H]2CCN(c3ccccc3Cl)C2=O)CC[S@@]1=O +",[C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][C][C][S@@][Ring2][Ring1][Ring2][=O],2.2882,0.830540538187,3.79406880193101 +104848,"Cc1cnc(C(C)(C)NC(=O)CCc2c(C)noc2C)s1 +",[C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Ring2][Ring1][Ring2],3.04046,0.911231985596,2.82996426820545 +152818,"COc1ccccc1CNC(=O)Cc1c(C)noc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C],2.15894,0.910157706725,1.92475041077605 +32236,"Cc1c(Cl)cccc1NC(=O)[C@]1(C)Oc2ccccc2NC1=O +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][=O],3.37672,0.813458589764,2.69229044004704 +148420,"COc1ccc(OC)c(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1],0.3286,0.745083174337,2.18928385294107 +196229,"COC[C@H](C)N1CCN(C(=O)c2cnc(-c3ccsc3)s2)CC1 +",[C][O][C][C@H1][Branch1][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C],2.6643,0.827608031852,2.98543095578131 +148296,"C=CCNC(=O)NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 +",[C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C],1.3707,0.798406166749,2.48197899537397 +81410,"CC(C)(C)[C@@]1(CCCc2ccccc2)CCC[NH2+]1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH2+1][Ring1][=C],3.1514,0.828698278983,3.76242437926421 +72459,"C[C@H](NC(=O)[C@@H](C)[NH+]1CCNC(=O)C1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.733,0.709007319507,4.23190435481257 +100168,"O=S(=O)(C(N=C(Cl)Cl)=C(Cl)Cl)c1ccccc1 +",[O][=S][=Branch1][C][=O][Branch1][#C][C][Branch1][#Branch1][N][=C][Branch1][C][Cl][Cl][=C][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8981,0.762049677746,3.00660504337902 +119519,"O=C(Cc1cc(-c2ccc(F)cc2)on1)Nc1ccc(Br)cc1F +",[O][=C][Branch2][Ring1][=Branch1][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F],4.5635,0.675985415776,2.0723574646235 +7954,"CCOC(=O)[C@H](F)[C@](C)(O)c1ccc(S(C)(=O)=O)cc1 +",[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][F][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],1.1988,0.836858431428,3.16199492914529 +50205,"O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccs1 +",[O][=C][Branch2][Ring1][Branch2][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][N][N][/N][=C][/C][=C][C][=C][S][Ring1][Branch1],1.8515,0.564259469488,2.84591804334208 +233630,"CCC(CC)([C@@H](Cc1ccc(O)cc1)NC)[NH+](C)C +",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][NH1+1][Branch1][C][C][C],1.226,0.701691996318,3.91055382439863 +95229,"C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1Cl +",[C][C@@H1][Branch2][Ring1][Branch2][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],1.9249,0.685925736867,2.93545224296922 +105941,"Cc1ccc(O)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cc([N+](=O)[O-])ccc1O)N2 +",[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][C][=C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][N][Ring2][Ring1][Ring1],4.14092,0.318221634389,3.66932067471866 +241296,"O=C(NCC1(O)CCSCC1)[C@H]1C[C@@H]1c1cccc(F)c1 +",[O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][S][C][C][Ring1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.3035,0.898568538331,3.38879689619786 +214871,"CC[NH2+][C@@H](c1cccc2cnccc12)[C@@H]1CSCCS1 +",[C][C][NH2+1][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][C][S][C][C][S][Ring1][=Branch1],2.7078,0.937325756521,4.36952071392114 +29853,"Cn1cc(-c2nc(C(=O)OCc3ccc(C#N)cc3)cs2)cn1 +",[C][N][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][S][Ring1][P][C][=N][Ring2][Ring1][=Branch1],2.77228,0.685364984834,2.32191949325355 +234238,"COc1ncnc(SC2CCCCC2)c1N +",[C][O][C][=N][C][=N][C][Branch1][#Branch2][S][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][N],2.4922,0.820219621317,2.66195984658579 +143151,"CCN(C(=O)Cc1cc(C)[nH]n1)[C@@H]1CC[NH+]([C@@H](C)c2ccccc2)C1 +",[C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C@@H1][C][C][NH1+1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],1.52752,0.84502706998,4.42002509199152 +74774,"CCOc1ncnc(Nc2ccc(Br)cc2C)c1N +",[C][C][O][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][N],3.27202,0.88821046922,2.24453921928649 +75250,"CCCN(CC(F)(F)F)[C@@H]1CCc2cc(N)ccc21 +",[C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2],3.5304,0.829759256527,3.0440688783492 +243126,"Cc1ccc(-n2cnnc2SCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][=Branch2][Cl],4.97014,0.540934940345,2.54621457722264 +139986,"C[C@@H](c1ccncc1)N(C)C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1],0.2504,0.803080229895,4.37205006368223 +32604,"CC(C)c1ccc(S(=O)(=O)NC[C@]2(O)CCOc3ccccc32)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1],2.7586,0.853872919321,2.86869848292018 +176968,"Cc1ccccc1O[C@H](C)CNC(=O)[C@@H]1CCC[NH+](C)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1],0.80322,0.85639234712,4.10679891481326 +168709,"CC1=NN2C(=N)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)N=C2S1 +",[C][C][=N][N][C][=Branch1][C][=N][/C][=Branch2][Ring1][#Branch2][=C][\C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2],4.38661,0.731189981254,2.78093088491494 +27709,"O=C(Nc1cccc(C[NH+]2CCN(C3CC3)C(=O)C2)c1)c1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.9818,0.832254296448,3.46209596582431 +31300,"CCN(CC)C(=O)c1ccccc1NC(=O)C(=O)N[C@H](C)c1ccccc1C +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],3.29292,0.740900142918,2.51336835783976 +17114,"Cc1nnc(NCCNC(=O)OC(C)(C)C)c(C#N)c1C +",[C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring1][C],1.90172,0.826802580992,2.49735982922338 +171548,"COc1ccccc1N1C[C@H](C(=O)OC[C@@H]2CC=CC[C@H]2C)CC1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][O][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][S][=O],3.1936,0.5995142863,3.3582805632808 +202076,"COc1cc(C(=O)N(CC2=C[C@H]3N=CC=C3C=C2)C2CC2)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C@H1][N][=C][C][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C],3.1926,0.718163425897,3.61198987556255 +102482,"COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(C)c(C)c2)C1 +",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S],3.35484,0.788145003622,2.69968850146143 +221230,"Cn1c(=O)c2ccccc2n2c(CN3CCO[C@@H](c4cccc(F)c4)C3)nnc12 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][#Branch1][C][N][C][C][O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=N][N][=C][Ring2][Ring1][N][Ring2][Ring1][Ring1],2.2938,0.535387479028,2.96390645397905 +229375,"CC(=O)Nc1cc(C(=O)N(C)[C@@H]2CCCC[C@@H]2S(C)(=O)=O)ccc1F +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring2][Ring1][Ring2][F],2.2119,0.883192824709,3.15906183685622 +162420,"COc1ccc(F)c(NC(=O)C(=O)NCc2cc(C#N)ccc2F)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][=C][Ring2][Ring1][#Branch1],2.09998,0.833783580698,2.13522113584219 +1700,"Cc1ccccc1[C@@H](C)NC(=O)c1cc(-c2ccncc2)nc2ccccc12 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1],5.09622,0.524290275734,2.4319242907957 +227564,"CC(C)[C@H](NC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)C(=O)[O-] +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O-1],1.5946,0.704544812967,3.09015481238316 +39835,"Cc1nn(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccccc1 +",[C][C][=N][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],4.14464,0.57203638691,2.90414814438153 +137323,"Cc1nn(-c2ccccn2)c2c1C(=O)[C@@H](Br)C(C)(C)C2 +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][Br][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2],3.10422,0.74360042477,3.39465495022688 +112808,"CCCN(C(=O)c1ccc2c(c1)C(=O)N(C)C2=O)[C@@H]1CCc2ccccc2C1 +",[C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],3.3221,0.755616421084,2.76804576650705 +144402,"C[C@H]1CCCCN1C(=O)Cn1c(CNC(=O)c2cccc(Br)c2)nc2ccccc21 +",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],4.1298,0.588028686128,2.64486404462356 +93831,"C[C@@H](Cc1cccc(F)c1)NC(=O)N1C[C@H]2CCCC[C@H]2C1 +",[C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2],3.5883,0.886579777029,3.07721960891558 +213435,"C[C@H]1OCCN(Cc2ccc(OC[C@@H]3CCCO3)cc2)[C@@H]1C +",[C][C@H1][O][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C@@H1][Ring2][Ring1][Ring2][C],2.8536,0.83070296008,3.26319993171778 +34725,"CN1C(=O)C(C)(C)Oc2ccc([C@@H](O)c3ccco3)cc21 +",[C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][N][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=N][Ring2][Ring1][Ring2],2.4951,0.920453499122,3.09049257994569 +145264,"c1ccc2c(c1)O[C@H](c1ccsc1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21 +",[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Branch2][Ring1][=C],4.7191,0.620401813825,3.34893316922764 +116504,"Cc1ccc2cccc(Oc3ncnc(NN(c4ccccc4)c4ccccc4)c3N)c2n1 +",[C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][N][C][Ring2][Ring1][N][=N][Ring2][Ring1][S],5.87292,0.318357081555,2.58182026823714 +154012,"CC(C)Cn1ccnc(NC[C@@H](C)Nc2ccccc2)c1=O +",[C][C][Branch1][C][C][C][N][C][=C][N][=C][Branch1][S][N][C][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O],2.8118,0.819916736769,2.76225794175376 +39006,"O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc(I)cc1 +",[O][=C][Branch1][C][O-1][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],0.6157,0.84154954198,3.32689293992521 +241259,"C[NH2+]C[C@H]1CCCCN1c1nc(Br)cs1 +",[C][NH2+1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][C][Br][=C][S][Ring1][=Branch1],1.4577,0.923415647856,4.21708627916871 +240493,"CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(OCC(N)=O)cc2)C1(C)C +",[C][C][Branch1][C][C][=C][C@@H1][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][Ring1][P][Branch1][C][C][C],2.7276,0.787848500432,2.97599873112165 +232068,"O=C(c1cccc(Cl)c1)N1CCN(c2nc(C3CC3)no2)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][=C],2.5628,0.862225838233,2.26599361912768 +247988,"O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.5707,0.745255189279,1.92516489241359 +1278,"Clc1ccc(C2([NH2+]C3CCCC3)CCOCC2)cc1 +",[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][NH2+1][C][C][C][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][N][C][=C][Ring2][Ring1][C],2.8517,0.898599852849,3.45280004242562 +194114,"C[C@@H]1C[NH+](C2CC[NH+](Cc3ccccc3Cl)CC2)C[C@@H](C)O1 +",[C][C@@H1][C][NH1+1][Branch2][Ring1][Branch1][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1],0.5794,0.848057459644,5.31871762196343 +246511,"Cc1ccc(C(=O)Nc2nc[nH]n2)cc1F +",[C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C][F],1.50452,0.813018845604,2.63030232150218 +186275,"CC(C)(C(=O)[O-])c1ccc([N-]S(=O)(=O)c2c(F)cc(F)cc2F)cc1 +",[C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring1],2.5255,0.806657134846,3.67550158582699 +204887,"CC[C@@]1(C)CCC[NH+](CCC(=O)Nc2ccccc2[N+](=O)[O-])C1 +",[C][C][C@@][Branch1][C][C][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch1],2.0184,0.62477320647,4.13446776027798 +232712,"COc1ccc(C[NH+]2CCC(NC(=O)N(C)C3CCOCC3)CC2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][Branch2][F],1.202,0.817137400555,3.51167940839147 +79082,"Cc1n[nH]c(-c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)n1 +",[C][C][=N][NH1][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1],2.72002,0.765090739359,2.28803634102117 +75351,"O=C(CCCNC(=O)c1ccco1)Nc1cc(-c2ccco2)ccc1F +",[O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][F],3.8274,0.610722306028,2.15815810484828 +72860,"Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)NC[C@@H]1CCCO1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1],3.18092,0.865139168667,2.81674824707602 +244814,"[NH3+]CCCCSc1cc2ccccc2[nH]1 +",[NH3+1][C][C][C][C][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2],2.2821,0.591302639389,3.22431283908364 +155599,"Cc1ccc(CN(C)Cc2ncnn2C)cc1C +",[C][C][=C][C][=C][Branch1][#C][C][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][S][C],2.06394,0.828977531309,2.22749819522268 +5262,"CC[C@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1 +",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N],4.6496,0.599303055849,2.89930206857347 +143707,"CN(C)c1ccc(C(=O)NCCS(N)(=O)=O)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#C],-0.2291,0.79939031069,1.94178465676114 +191024,"O=C(NCCCn1cc[nH+]c1)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1 +",[O][=C][Branch1][N][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][C][C][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C],2.2679,0.825683318072,3.76141776863446 +100883,"COc1ccc(/C=C(/C#N)C(=O)N2CCC[C@H](C)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],3.25078,0.625295581129,2.55044305341629 +6483,"COC(=O)c1cc(NC(=O)CCc2nnc(-c3ccoc3C)o2)ccc1C +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C][O][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][C],3.30434,0.652574230967,2.32115511163559 +13463,"COc1ccc(-c2nc(C(=O)NCc3nnc4n3CCC4)cs2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C],2.295,0.701283728052,2.375951405625 +239462,"COc1ccc([C@H](NC(=O)c2cccc(OC)n2)c2nccn2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch2],2.3517,0.737437193383,2.67235792420838 +176848,"CC(C)n1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cn1 +",[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1],1.8984,0.86347598735,2.34137890990623 +58223,"CC(C)(C)n1cc(CN2CCS(=O)(=O)CC2)c(-c2ccccc2Cl)n1 +",[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][Branch1],3.1889,0.806832235949,2.68486728968835 +99671,"CCOC(=O)N1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3cccc(F)c3)CC1)C2=O +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=Branch1][=O],0.9159,0.702420724867,3.98412635494134 +31013,"Cc1ccsc1CNS(=O)(=O)c1ccc(C(=O)[O-])s1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][Branch2],0.96002,0.902871011121,2.94211166541801 +71849,"O=C(CC[NH+]1CCCC1)N1CCN(c2ncccn2)CC1 +",[O][=C][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],-0.806,0.824825655187,3.46649002241728 +186402,"COc1cccc(-n2c(N)[nH+]c3ccccc32)c1 +",[C][O][C][=C][C][=C][C][Branch1][P][N][C][Branch1][C][N][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][S],2.0354,0.748368593455,3.00051927214576 +2525,"Cc1ccc(NC(=O)NCc2cccc(Cn3cncn3)c2)cc1C(N)=O +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][N][=O],2.05542,0.623568580142,2.16725743036949 +202963,"CC1=C[C@@H](c2c(C)sc(C)c2S(=O)(=O)NC2CCCCCC2)N=N1 +",[C][C][=C][C@@H1][Branch2][Ring1][#C][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][=N][Ring2][Ring1][#Branch1],4.77674,0.743899870754,3.66086377387608 +205749,"CC[C@H]([NH2+]Cc1ccc(F)c(Br)c1)c1ccccc1OC +",[C][C][C@H1][Branch1][P][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],3.8115,0.81397751572,3.45799936410251 +106963,"c1ccc(CC[NH+]2CCC[C@@H](c3cccc(-n4ccnc4)n3)C2)cc1 +",[C][=C][C][=C][Branch2][Ring1][#C][C][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2],2.2723,0.77890651923,4.08954897348079 +5843,"COc1cccc(C(=O)N[C@@H](C)c2ccc(C)o2)n1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][P],2.48262,0.916008349044,2.64268902460353 +196967,"C[C@H](NC(=O)C[NH+]1CCC(O)CC1)c1cccc2ccccc12 +",[C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.0566,0.801119312978,3.67611487186522 +169275,"O=C(NCC[NH+]1CCCCC1)N1CCN(C(=O)c2ccoc2)CC1 +",[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N],-0.1842,0.827749219168,3.49857082596804 +231709,"CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O +",[C][C][C@H1][S][/C][=Branch1][P][=N][/N][=C][/C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][=O],5.01022,0.431292541487,3.02577176455963 +49415,"COC(=O)N1CCC[C@H](NC(=O)[C@@H](C)Cc2c(C)n[nH]c2C)C1 +",[C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],1.55214,0.888408356558,3.30835162016809 +125145,"CN([C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCCO2 +",[C][N][Branch1][#C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],3.546,0.806101104586,2.75975779115225 +64763,"CCOC(=O)N/N=C1\CCCc2oc(C(=O)Nc3cccc4ccccc34)c(C)c21 +",[C][C][O][C][=Branch1][C][=O][N][/N][=C][\C][C][C][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],4.78002,0.584148641436,2.52032626887415 +132130,"Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N],4.89202,0.565604363685,2.54600282886587 +40722,"CCOc1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4o3)CC2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][N],3.1978,0.583623469215,2.29616985744855 +192601,"CN[C@@]1(C#N)CCC[C@@H]1CCOCC(C)C +",[C][N][C@@][Branch1][Ring1][C][#N][C][C][C][C@@H1][Ring1][#Branch1][C][C][O][C][C][Branch1][C][C][C],2.33098,0.705146029431,3.96877545740772 +42935,"N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCCCC1 +",[N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][C][C][C][C][Ring1][#Branch1],4.15908,0.808808490936,2.36385527239978 +209647,"CCOC(=O)/C=C/COc1ccc(F)cc1Br +",[C][C][O][C][=Branch1][C][=O][/C][=C][/C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br],3.0863,0.611634889958,2.17296314485201 +33095,"O=C(NCc1cc(F)ccc1Br)NC[C@H](O)c1ccco1 +",[O][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][N][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1],2.714,0.766815779425,2.73931357531502 +219707,"CCOc1ccc2c(c1)[C@@H](N[C@H](C)[C@H](O)c1ccc(OC)cc1)CCO2 +",[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=Branch1][N][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring2],3.6292,0.771851011066,3.18674477891152 +181329,"CSC[C@@H]1CCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1 +",[C][S][C][C@@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],2.1668,0.851009763139,3.20150742373952 +193290,"C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)N1CCc2ccccc21 +",[C][C@@H1][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.4907,0.611810808825,2.72658997950294 +54985,"CCOC(=O)CCN1CC[S@@](=O)C(C)(C)C1 +",[C][C][O][C][=Branch1][C][=O][C][C][N][C][C][S@@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],0.7825,0.700249690394,3.54497998991707 +184368,"CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N[C@@H]1CCCc2ccccc21 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.7537,0.680003540527,3.36054259810976 +52939,"Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)c(N(C)C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2],3.58552,0.802046041733,2.80552191951639 +72656,"CCCCN(C)C(=O)C(=O)Nc1cc(Cl)ccc1Cl +",[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl],3.1904,0.85569173803,2.06568061773266 +48880,"COc1ccc(-c2csc(NC(=O)COC(=O)C3CC3)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.7104,0.819267244017,1.91829077889099 +60930,"CC(C)(C)OC(=O)N1CC(=CC(=O)NC2CC=CC2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][=C][=C][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=N],1.9983,0.623786588837,2.96773887231451 +124928,"CNc1ccnc([C@H]2CN3CCC[C@@H]3CO2)n1 +",[C][N][C][=C][C][=N][C][Branch1][=C][C@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2][=N][Ring1][#C],1.054,0.839983783094,3.61442862683701 +61595,"COCCC[n+]1c(N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc21 +",[C][O][C][C][C][N+1][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][Ring2][Ring1][=Branch2],0.6627,0.341060303951,3.37012719310299 +146348,"Cc1ccccc1C1(CNC(=O)NCc2ccc(C(N)=O)o2)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][C][Ring1][P],2.21792,0.760600686244,2.44344566277303 +82470,"CC(C)NC(=O)C1CC[NH+](C2CCC(C(C)C)CC2)CC1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][S][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][Ring1][#C],2.0207,0.821281833072,3.75380595464968 +119609,"C[C@]1(CNS(=O)(=O)c2cncc(Br)c2)CCCO1 +",[C][C@][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][O][Ring1][P],1.6915,0.916547457156,3.26591265075743 +226888,"CCN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)[C@H]1CCCC[C@@H]1C +",[C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][C][=Ring1][O][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],2.87912,0.806838266903,3.5082910797557 +153687,"O=C(CSc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccco2)c1 +",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C],4.9161,0.564591286478,1.90557472023289 +132495,"CC(C)c1ocnc1Cn1nnc(CN(C)C(=O)c2ccccc2)n1 +",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][N][=N][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S],2.105,0.685210137128,2.85812512566743 +60007,"O=C(NCc1cccc(NC(=O)[C@H]2CCCO2)c1)C1C2CC3CC(C2)CC1C3 +",[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1],3.4926,0.800839761952,3.96512818256135 +200964,"CCS[C@@H]1CC[C@@H]([NH+](C)Cc2nnc(-c3ccccc3Cl)o2)C1 +",[C][C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][Ring2][Ring1][Ring2],3.0789,0.856741997459,4.46256759313423 +80677,"Cc1ccc2occ(/C=N\NC(=O)c3csc4ccccc34)c(=O)c2c1 +",[C][C][=C][C][=C][O][C][=C][Branch2][Ring1][Branch1][/C][=N][\N][C][=Branch1][C][=O][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],4.08002,0.424494345322,2.45421656638674 +1693,"Cc1ccc(NC(=O)C(=O)N2CC[C@H]([NH+]3CCCC3)C2)cc1C(=O)N(C)C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],-0.08508,0.750051807422,3.93695457121892 +15919,"c1nc(N2CCC[C@H]([NH+]3CCCC3)C2)c2ccsc2n1 +",[C][=N][C][Branch2][Ring1][C][N][C][C][C][C@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][O][=C][C][=C][S][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2],1.3388,0.915598323477,4.30555732784926 +230044,"C[NH2+][C@@H](Cc1cccc(F)c1F)c1ccc(OC)cc1Br +",[C][NH2+1][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Br],3.2129,0.860563893344,3.43317056403057 +173226,"C=CCN(Cc1ccccc1OCC)C(=O)c1nc([O-])c2ccccc2n1 +",[C][=C][C][N][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][C][=N][C][Branch1][C][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O],2.9305,0.598619168356,2.71951217562423 +39662,"CN1C(=O)/C(=C\NCCN2CC[NH2+]CC2)C(=O)N(c2ccccc2)C1=S +",[C][N][C][=Branch1][C][=O][/C][=Branch1][=N][=C][\N][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=S],-0.871,0.317924379008,3.41293032106449 +142823,"Cc1ccc(C[C@]2(O)CC(C)(C)OC2(C)C)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C@][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][Branch1][C][C][C][C][=C][Ring1][P][C],3.55454,0.861723489388,3.31256124521311 +79052,"O=C(CN1CC[NH+](C[C@@H](O)C2CC2)CC1)NCc1ccccc1 +",[O][=C][Branch2][Ring1][=Branch1][C][N][C][C][NH1+1][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.7258,0.649258925321,3.65467431242466 +40487,"COc1ccc(-c2ccc(C=O)o2)cc1[N+](=O)[O-] +",[C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][=O][O][Ring1][#Branch1][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],2.6759,0.46896699591,2.1813268106073 +158975,"COCCOc1ccccc1C(=O)Nc1cccc(Cl)c1 +",[C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.6175,0.808041432984,1.63215438966294 +15922,"CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],3.5411,0.662552479674,1.6998518277801 +126461,"CCCC(=O)N1CCC[C@@H]1C(=O)NNc1cc(C#N)cc(Cl)n1 +",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=N][Ring1][=Branch2],1.84088,0.635893887289,3.08591279581627 +131470,"COc1ccc([C@@H]2C[C@@H](C)N(Cc3noc(C4CC4)n3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1],3.3336,0.831763975354,3.16385172006819 +54992,"C[C@H](SCc1cccc(C(=O)N(C)C)c1)c1cccs1 +",[C][C@H1][Branch2][Ring1][=Branch1][S][C][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1],4.4443,0.778381651862,2.77961144872838 +105270,"Cc1cc(Cl)ccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O +",[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O],4.35992,0.74693701022,2.08650726373118 +142709,"CC1(c2nc(C3CCCCC3)n[nH]2)CCCC1 +",[C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][O][C][C][C][C][Ring1][S],3.6841,0.823024880703,2.89764196645594 +47533,"COc1ccc2c(c1)CCC1=C2N=N[C@@H]1c1nc(-c2ccc(OC)c(OC)c2)no1 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][Ring1][#Branch1][N][=N][C@@H1][Ring1][Branch1][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][Ring1][#C],4.6268,0.588568217075,3.26000946440025 +96095,"CNC(=O)CC1CCN(C(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)CC1 +",[C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][S],2.1874,0.865864501624,3.97362380726734 +88245,"COc1ccc(CNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1],1.9961,0.850590981352,2.27979188951358 +215660,"Cc1ccc(NC(=O)N2CSC[C@H]2C(=O)[O-])cc1 +",[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][P],0.65172,0.867351482997,3.04066618921897 +139880,"S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1 +",[S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],4.3381,0.813651443021,1.78098418558912 +114978,"C[C@H](c1ccccc1Cl)N(C)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1 +",[C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],2.108,0.877663628346,4.16883488364086 +101517,"CCOC(=O)[C@](C)(O)[C@H](C)c1cc(F)cc(F)c1 +",[C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],2.3824,0.843822059091,3.27416858719132 +142177,"Cc1cccc[n+]1CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 +",[C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],4.33662,0.525740912703,2.44625165767295 +43191,"Cc1noc(C)c1COC(=O)Cn1c(C(F)(F)F)nc2ccccc21 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N],3.40334,0.659072221787,2.3992592629325 +123754,"C/C(=C/C(=O)N1CC[C@@H](C)[C@H](O)C1)c1ccccc1F +",[C][/C][=Branch2][Ring1][Ring2][=C][/C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.4583,0.843150427645,3.12641263759069 +211891,"O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2cccc3ccccc23)CC1 +",[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P],3.6245,0.652056298175,2.0051840831242 +152746,"CC(=O)c1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C@H1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.8845,0.429522789676,2.65546044585043 +164148,"Cc1cc(C(F)(F)F)nn1CC(=O)NN1C(=O)c2ccccc2C1=O +",[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],1.53772,0.85747652305,2.45523313662913 +144814,"CNC(=O)C1(NC(=O)[C@H](C)NC(=O)c2ccco2)CCCCC1 +",[C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1],0.963,0.762718569175,2.91412962273935 +16153,"O=C(NCCc1ccsc1)c1cc(-c2ccccc2)on1 +",[O][=C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],3.3756,0.770241744703,2.06595826063068 +65561,"Cc1nc(C)n(-c2ccccc2NC(=O)[C@@H]2COc3ccc(F)cc3C2)n1 +",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][N][=Ring2][Ring1][#Branch2],3.21304,0.761031095077,2.84741844334679 +41907,"CCCC1=C2[C@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccccc1 +",[C][C][C][C][=C][C@H1][Branch1][Branch1][N][=N][Ring1][Branch1][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.34038,0.904147754189,3.90285843465939 +58170,"Nc1nonc1Nc1n[nH]nc1-c1ccc(Cl)cc1 +",[N][C][=N][O][N][=C][Ring1][Branch1][N][C][=N][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.8339,0.672477428867,2.81839831415389 +95464,"CCn1/c(=N/C(=O)[C@@H]2CC(=O)N(C)C2)[nH]c2ccc(Br)cc21 +",[C][C][N][/C][=Branch2][Ring1][Ring1][=N][/C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2],1.6574,0.886793517489,3.57221331335202 +105010,"CC1CCN(S(=O)(=O)c2cccn(CC#N)c2=O)CC1 +",[C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][Branch1][Ring2][C][C][#N][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1],0.79248,0.838664482437,2.51280726392291 +38331,"COc1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C][=O][C][=C][Ring2][Ring1][O][O][C],3.82852,0.443788589477,2.41814618611988 +80472,"COc1c(C)c[nH+]c(CN2CCC[C@@H]2C[NH+]2CCCCC2)c1C +",[C][O][C][=C][Branch1][C][C][C][=NH1+1][C][Branch2][Ring1][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C],1.15934,0.894025567189,4.97127151522186 +24040,"CC[C@@H]1CN(C[C@@H](CS)c2ccccc2)CC[NH+]1C +",[C][C][C@@H1][C][N][Branch1][#C][C][C@@H1][Branch1][Ring1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][S][C],1.3089,0.780606207422,4.60934482895298 +81645,"COC(=O)c1ccc(Oc2ncnc(Oc3cccc4cccnc34)c2[N+](=O)[O-])cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][O][C][=N][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][P][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][O],4.3042,0.245077361111,2.40373015131199 +78304,"COc1cccc(C[C@H](C)N[C@@H](C)c2cccs2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P],4.0385,0.827770310213,2.71201427057225 +193376,"Cn1c(CN2CCC[C@H]2c2noc(C3CC3)n2)nnc1C1CC1 +",[C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][C][C@H1][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=N][N][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1],2.29,0.844368520343,3.26222396277431 +75745,"O=C(NC[C@@]1(O)CCCN(C(=O)c2cc(C3CC3)n[nH]2)CC1)N1CCCC1 +",[O][=C][Branch2][Ring2][Branch1][N][C][C@@][Branch1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1],1.4497,0.748690959654,3.19733772406607 +7904,"Cc1ccc(SCCCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][S][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Branch2],4.55602,0.476257852778,2.07379201594482 +116235,"CCOc1ccc(Cc2nc3ccc(OC)cc3c(=O)[nH]2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring2],2.9212,0.779910039992,1.98338732542139 +221203,"COc1ccc(NC(=S)N/N=C(/C)c2ccc3ccccc3c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][/N][=C][Branch1][C][/C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],4.559,0.393616318947,1.94634162079203 +44091,"O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(-n2cccn2)cc1 +",[O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],4.4068,0.708261150903,2.50682546094215 +26277,"CCC[NH+]1CCC(N(C)C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1 +",[C][C][C][NH1+1][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1],-1.4485,0.553914711747,5.30227672467842 +111747,"Cc1ccc(NC(=O)Cn2ccc3ccccc32)c(N)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][N][=C][Ring2][Ring1][Ring2],3.17062,0.713084311076,1.92040823581679 +22956,"Cc1ccc([C@H](C)[NH2+][C@@H]2CCO[C@]3(CCOC3)C2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C@@H1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][O][Ring2][Ring1][C],1.55052,0.911080966741,5.22694556887 +14123,"CCCC[NH+](C)Cc1ccccc1N1CCOCC1 +",[C][C][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1],1.338,0.843141979881,3.53806222423409 +204342,"CC(=O)c1cc(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)n(C)c1 +",[C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][Branch1][C][C][C][=Ring2][Ring1][C],-0.745,0.752690350993,3.68014997312093 +95768,"CC[NH2+][C@@H](CSC1CCCCC1)[C@H]1CCOC2(CCC2)C1 +",[C][C][NH2+1][C@@H1][Branch1][O][C][S][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2],3.3535,0.798452997405,4.85901445639843 +223528,"O=C(NCc1nncn1C1CC1)C1(c2cccc(F)c2)CCOCC1 +",[O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N],2.1167,0.905483507931,2.68295892848434 +8347,"CCC(=O)CCc1ccc(F)cc1Br +",[C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br],3.4999,0.790108360532,2.09783807557068 +216733,"Cc1nn(C)c2nc(C3CC3)cc(C(=O)N[C@@H](C)c3ccccc3)c12 +",[C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],3.64512,0.77132367984,2.61734925215095 +10631,"Cc1noc(C)c1CN1CCC[NH2+][C@H](C(C)C)C1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][NH2+1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2],1.08514,0.887194675342,4.0421834199882 +95356,"Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](C)CC4=c5ccccc5=[NH+]C4)c(C)c3cc2c1C +",[C][C][O][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=N][C][=Ring2][Ring1][S][C],1.77488,0.4507908805,4.02031428479986 +182123,"COCCNc1ncnc(Oc2cccc3ccc(C)nc23)c1[N+](=O)[O-] +",[C][O][C][C][N][C][=N][C][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1][=C][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1],3.09202,0.385888594198,2.48596774310191 +95643,"CC[NH2+][C@H]1[C@H](Oc2ccccc2OC)CCC1(C)C +",[C][C][NH2+1][C@H1][C@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=C][Branch1][C][C][C],2.2145,0.887141329452,3.88410740071255 +40032,"O=C([O-])c1ccc(-n2cnc3ccccc32)nc1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C],0.784,0.672079053524,2.51349678693866 +19466,"COc1cccc(C(=O)c2ccc(O)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][#C],2.6318,0.818599984855,1.53465312030209 +222986,"N#CCc1ccc(NC(=O)CSc2ncnc3sccc23)cc1 +",[N][#C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],3.48818,0.555422561997,2.31730946298532 +41229,"Cc1ncsc1C(=O)N[C@@H]1CCCOc2c1ccc1ccccc21 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.24842,0.729184177154,2.86744532545883 +200868,"COc1ccc(C(=O)OCCCc2nc3ccccc3s2)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1],3.4895,0.50051173371,2.1329613573596 +181694,"CCOCCS(=O)(=O)N1CCNC[C@H]1C#N +",[C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C@H1][Ring1][=Branch1][C][#N],-0.84992,0.670175256731,3.46261937843552 +245143,"C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)CCO1 +",[C][C@@H1][C][N][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][O][Ring2][Ring1][Branch2],1.7722,0.79627314771,2.80225744902449 +40344,"C[C@H](Cc1cccs1)[NH+](C)CCn1nc2ccccn2c1=O +",[C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][NH1+1][Branch1][C][C][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O],0.7034,0.740059408404,4.12936377580959 +81212,"Cc1ccc(S[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2],2.19952,0.869957862425,2.75134758585303 +115556,"C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1 +",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2],4.6744,0.356804594595,2.32136236452634 +178843,"Brc1cccc(C[NH+]2CCC(CN3CCOCC3)CC2)c1 +",[Br][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2],1.5762,0.892296702187,3.44930069239247 +133712,"COc1ccc(F)cc1NC(=O)/C=C/c1csc(C)n1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1],3.25112,0.86582698594,2.18215782835847 +240773,"Cc1nn(CC(=O)N(C[C@@H]2CCOC2)C2CC2)c(=O)c2ccccc12 +",[C][C][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],1.73242,0.837161004788,2.85214845660846 +93002,"Cc1ccnc(N2CCCC[C@H]2C(=O)[O-])n1 +",[C][C][=C][C][=N][C][Branch1][=C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][#C],-0.10618,0.716923289042,3.20238693088307 +162453,"Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2C +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C],3.35822,0.890540587266,2.21161392287114 +131175,"NC(=O)CC[C@H]1CCCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1 +",[N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2],2.5127,0.824821423637,2.76448982745799 +60102,"CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1],3.3204,0.818810145594,2.24217799674002 +31354,"O=C(Nc1cccc(I)c1)c1ccc(CO)cc1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2],3.0358,0.824541109711,1.67310411377472 +39654,"Cc1ccc([C@@H]2C[C@@H]2C(=O)N2C[C@H](n3cccn3)Cc3ccccc32)s1 +",[C][C][=C][C][=C][Branch2][Ring1][P][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][S][Ring2][Ring1][=Branch2],4.18712,0.672344151962,3.72125870822546 +233083,"Cc1cccn2c(=O)c(C(=O)N3CC[C@H](c4ccccc4)[C@H]3C)cnc12 +",[C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][=C][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1],3.02112,0.708214008947,3.14736245337904 +148947,"CCC(CC)([C@H](O)c1ccc(C)s1)[NH+](C)C +",[C][C][C][Branch1][Ring1][C][C][Branch1][#C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][NH1+1][Branch1][C][C][C],1.79322,0.814079032281,4.43742187593802 +116064,"Cc1ccc(Cc2cnc(NC(=O)[C@@H]3Oc4ccccc4O[C@@H]3C)s2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][#Branch2][C][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2],4.20932,0.707327080973,3.06773645653862 +219227,"CC(C)C[C@H](O)CNC(=O)Nc1ccc(-c2csnn2)cc1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O],2.7336,0.759666585324,2.82956588220041 +153828,"C/C(=N\NC(=O)OC(C)(C)C)c1ccc(Cl)c([N+](=O)[O-])c1 +",[C][/C][=Branch1][S][=N][\N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],3.4969,0.512933187794,2.25686683721539 +82970,"COc1ccc(OC(=O)Cc2ccc(F)c(F)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C],3.1215,0.628132224627,1.72838475143539 +57286,"O=C(Oc1ccc(Cl)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1 +",[O][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][O][Ring1][Branch1],3.6078,0.347291616889,3.21578490660149 +147190,"C[C@H](c1ccccc1)[NH+]1CC[C@H](NCC[NH+](C)C2CCCC2)C1 +",[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C@H1][Branch1][#C][N][C][C][NH1+1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C],0.4517,0.681250858446,5.36486218999937 +59571,"Cc1ncncc1C(=O)NC1CC[NH+](Cc2cc(-c3ccc(F)cc3)nn2C)CC1 +",[C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][C][C][Ring2][Ring1][Ring2],1.30192,0.673675117889,3.47373539230885 +157050,"CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(C)cc2s1 +",[C][C][C@@H1][Branch1][=N][S][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4.21254,0.524686221391,2.92152863509037 +56326,"Fc1ccc(C2(C[NH2+]C3CCSCC3)CC2)cc1 +",[F][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][O][C][NH2+1][C][C][C][S][C][C][Ring1][=Branch1][C][C][Ring1][O][C][=C][Ring1][P],2.3163,0.885850089076,3.58078495261913 +28568,"COc1ccc(C)cc1-c1csc(NC(=O)c2ccccc2)n1 +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C],4.37942,0.741816850279,1.7727726401067 +239103,"Cc1cc(CCC(=O)Nc2c(C(N)=O)n[nH]c2C)ccc1Br +",[C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][NH1][C][=Ring1][Branch2][C][=C][C][=C][Ring2][Ring1][Ring2][Br],2.45924,0.758281687556,2.34820181872522 +242561,"O=C(NCCCCn1cnnc1)c1c(F)cccc1F +",[O][=C][Branch1][=N][N][C][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],1.7665,0.826324487079,2.36388664559387 +61297,"C#Cc1cccc(NC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c1 +",[C][#C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.7453,0.655490872027,2.15438125449713 +160801,"C=CCNc1ncnc(Nc2ccc3c(c2)OCO3)c1N +",[C][=C][C][N][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][S][N],2.129,0.726958132459,2.45757552459358 +110652,"COC[C@H](C)NC(=O)Nc1cccc(SC(F)F)c1 +",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][S][C][Branch1][C][F][F][=C][Ring1][#Branch2],3.1577,0.78024694524,2.63908485468056 +223037,"COc1cc(OC)c(OC)cc1/C=C1\N=C(c2ccc(C)c(C)c2)OC1=O +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][/C][=C][\N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][Ring1][=N][=O],3.67374,0.579663724593,2.29942073106879 +188605,"CCCNc1nc([C@@H]2CSCCS2)nc2sc(C)cc12 +",[C][C][C][N][C][=N][C][Branch1][=Branch2][C@@H1][C][S][C][C][S][Ring1][=Branch1][=N][C][S][C][Branch1][C][C][=C][C][Ring1][S][=Ring1][=Branch1],4.34272,0.866871338281,3.61850719522326 +62468,"Cc1ccc2c(CC(=O)N(C[C@H]3CCCCO3)C(C)C)c[nH]c2c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][C][=C][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.82492,0.878453941206,2.82418610115372 +134870,"CC(C)(CNC(=O)[C@H](C[NH3+])Cc1ccccc1)S(C)(=O)=O +",[C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],0.0266,0.764662851425,3.4323208671757 +81712,"Cn1c(CCCNC(=O)[C@H]2CCCO2)nc2cc(NC(=O)c3ccccc3)ccc21 +",[C][N][C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=N],3.0534,0.583986006041,2.65360044583262 +174450,"COc1ccccc1-c1cc(=O)[nH]c(N2CCN(c3ccc(F)cc3)CC2)n1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2],2.9112,0.747786595429,2.27748275833788 +38900,"CC[C@@H]1CCCC[C@@H]1OC(=O)CC1CC[NH2+]CC1 +",[C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],1.8619,0.783271542283,4.32022828755642 +104059,"Cc1nc2ccc(NC(=O)C(=O)NC3CC[NH+](CC4CCCCC4)CC3)cc2o1 +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N],1.81852,0.689233315578,3.43349514130144 +168577,"Cc1n[nH]c(C)c1N[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N],2.88424,0.794266155201,3.2407847909347 +164833,"CCC(CC)(CC(=O)Nc1cccc(Br)c1)C(=O)[O-] +",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1],2.334,0.872831576934,2.65785346841139 +48788,"CC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2 +",[C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],3.8776,0.812673711892,2.60889469171139 +62911,"Cc1nc2sccn2c1CN1CCO[C@H](c2ccccc2Cl)C1 +",[C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N],3.93112,0.694448466498,3.00613928476575 +96785,"O=[N+]([O-])c1c(C(F)(F)F)nn(-c2ccc(Cl)c(F)c2)c1Cl +",[O][=N+1][Branch1][C][O-1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][P][Cl],4.2452,0.446238205844,2.56198320085175 +4561,"CCC(=O)N(C)c1ccccc1C(=O)N[C@H](C)c1nc(C2CCCC2)no1 +",[C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2],3.591,0.818428566173,2.94428814206912 +154394,"Cc1cc([C@@H](C)Nc2ncncc2N)c(C)o1 +",[C][C][=C][C][Branch1][#C][C@@H1][Branch1][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][O][Ring1][S],2.44174,0.849242770815,3.05793299154879 +14740,"CC(C)CNC(=O)c1ccc(NC(=O)NNC(=O)c2ccccc2)cc1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.5389,0.619888864879,1.80008154425818 +30042,"COc1ccc2cc3c([nH+]c2c1)N(c1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1)CC3 +",[C][O][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=NH1+1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N],3.3397,0.324278274203,3.06685583985912 +236726,"CC(=O)N(C)Cc1ccccc1NCC1CC[NH2+]CC1 +",[C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1],1.0502,0.855884145232,3.30462591684893 +67074,"CC[NH+](C)Cc1cc(C(=O)OC)sc1C +",[C][C][NH1+1][Branch1][C][C][C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][C][=Ring1][=Branch2][C],0.87772,0.787467944699,4.12823349741558 +57807,"COC(=O)c1cc(S(=O)(=O)NC[C@@H]2CC[NH+](C3CC3)C2)ccc1C +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][C],0.12712,0.731620533032,4.08321328255291 +216879,"COC(=O)[C@@H]1C[C@H]1C(=O)N1CC[NH+](C2CC2)CC1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2],-1.315,0.670975479715,4.68819685560376 +97800,"Cc1cc(NC(=O)C[NH+]2CCC[C@H](C(=O)NCC(F)(F)F)C2)on1 +",[C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][O][N][=Ring2][Ring1][#Branch1],-0.10508,0.713803754421,4.44044195388158 +144184,"C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)[C@@H]1CCCO1 +",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@@H1][C][C][C][O][Ring1][Branch1],2.5131,0.910509928053,3.38012861097442 +171986,"CCc1nn(C)cc1NC(=O)CCNS(=O)(=O)c1ccccc1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.2896,0.805731821718,2.26202294605076 +108558,"CO[C@@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)N1CCOC(C)(C)C1 +",[C][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],3.2364,0.900601369307,3.26111425753073 +191616,"CC(=O)O[C@@H](C)c1nc2ccc(C(=O)[O-])cc2[nH]1 +",[C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][NH1][Ring1][N],0.5505,0.81448850817,3.22686983129118 +204029,"CC(C)c1noc([C@@H](C)SCCOc2ccc(F)cc2)n1 +",[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C@@H1][Branch1][C][C][S][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C],4.2053,0.688694217008,2.87778919461098 +187037,"O=c1[nH]c2ccccc2c(=O)n1CCc1ccc(Cl)cc1 +",[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.5859,0.806067966913,1.80423208197063 +89671,"CCOc1ccccc1[C@@H](O)[C@@H](C)[C@@H](C)C(=O)[O-] +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O-1],1.1408,0.833296466596,3.59498022167678 +77093,"CCC(CC)(CNc1nccc(C(F)(F)F)n1)S(C)(=O)=O +",[C][C][C][Branch1][Ring1][C][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O],2.5107,0.868771502527,3.15557788616644 +96430,"CCCc1nc2sc3c(NCCN4CCOCC4)nc(SC)nc3c2c2c1CCC2 +",[C][C][C][C][=N][C][S][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][C][C][C][Ring1][Branch1],4.1467,0.417982778638,2.93148941735358 +68396,"Cc1cc([C@@H](C)[NH2+]Cc2ccccc2Cl)c(C)s1 +",[C][C][=C][C][Branch1][S][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][C][S][Ring1][P],3.84294,0.848674508343,3.60902311229589 +114897,"CCc1nn(C)cc1C(=O)NC[C@@H](C)Cn1nc(C)cc1C +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C],1.86194,0.891396816327,3.09365565887534 +11161,"CO[C@H](C(=O)Nc1cccc(-c2ccnc(C)n2)c1)c1ccccc1 +",[C][O][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.77822,0.748632015651,2.47686584555754 +228599,"O=C(C[NH2+][C@H]1CCCN(c2cccnn2)C1)N1CCCC1 +",[O][=C][Branch2][Ring1][Branch1][C][NH2+1][C@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N][N][C][C][C][C][Ring1][Branch1],-0.3688,0.851664040941,3.75418540102895 +80581,"Cc1nc2c(s1)[C@H](NCc1ccnc(OC3CCC3)c1)CCC2 +",[C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][C][Ring2][Ring1][Ring2],3.94502,0.871567508959,3.18439714928929 +174791,"O=C1N[C@H](C(=O)Nc2cnn(-c3ccccc3F)c2)CS1 +",[O][=C][N][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][S][Ring2][Ring1][Ring2],1.7749,0.91260564096,2.98986207596691 +10069,"O=C1CCc2cc(OC(=O)/C=C/c3ccccc3OC(F)F)ccc2N1 +",[O][=C][C][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2],3.7915,0.48603491024,2.42026961420379 +5219,"CC[C@@H](C)NC(=O)C(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][#C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][C],2.7262,0.48434098135,2.6817461185406 +177657,"CS(=O)(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2],3.534,0.575896941849,2.15853831389343 +102284,"COc1ccccc1N1C(N)=[NH+]C[C@@]1(C)c1ccccn1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=NH1+1][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],0.2209,0.866488412287,3.65761592212076 +226712,"CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3F)CC2)c1 +",[C][C][Branch1][C][C][C][C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][Ring2][Ring1][=C],3.6683,0.636024185133,2.49922734950261 +117272,"CC(C)c1nnc2ccc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)nn12 +",[C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1],3.4339,0.679911510918,2.87191182932659 +148579,"C[C@@H](NCCc1ccccc1F)c1ccc([N+](=O)[O-])cc1 +",[C][C@@H1][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.6272,0.635210352695,2.31035972916118 +58517,"C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cn2)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1],0.717,0.827030338425,3.19995026248432 +125187,"Fc1ccc(C[C@H]2CCCC[NH2+]2)cc1 +",[F][C][=C][C][=C][Branch1][#Branch2][C][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][Ring1][=N],1.4841,0.741393017449,3.7702515740599 +173898,"CCNC1(C#N)CCC(C)CC1 +",[C][C][N][C][Branch1][Ring1][C][#N][C][C][C][Branch1][C][C][C][C][Ring1][=Branch2],2.06838,0.684317546535,2.86340030266658 +1772,"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 +",[C][C@@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][S][Ring2][Ring1][C],4.9105,0.503002981777,3.10648347970008 +46042,"Cc1cc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)nc(C)[nH+]1 +",[C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P][=N][C][Branch1][C][C][=NH1+1][Ring2][Ring1][Branch2],2.22114,0.721114636922,2.9652473900228 +195467,"COc1cc(C)c(CN2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)cc1OC +",[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][O][C][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C][O][C],3.86872,0.423201250767,2.30322035649562 +186574,"Cc1cc(NC(=O)[C@@H]2CSc3nc(C(C)(C)C)cc(=O)n3C2)ccc1Br +",[C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Ring1][O][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch2][Br],3.97232,0.698997702896,3.27557286374163 +196451,"CCOc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][S][/N][=C][/N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][P][C][=C][Ring2][Ring1][Branch2],4.0957,0.671692454353,3.0200098519382 +111351,"O=C(C[S@](=O)c1cccc(F)c1)Nc1cccc(C(F)(F)F)c1 +",[O][=C][Branch1][P][C][S@][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],3.5908,0.839631320302,2.71507800872836 +177270,"CC[NH+](CC)CC(=O)Nc1c(C)cccc1N +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][N],0.44042,0.663433947251,3.43581307013487 +210384,"CC(C)C[C@H](NC(=O)Cc1ccon1)c1cccc(C(F)(F)F)c1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.1395,0.826790505719,2.91134986092336 +19483,"CNC(=O)[C@@H]1CCC[NH+]1Cc1cccc(OCc2ccc(F)cc2)c1 +",[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C],1.698,0.845064020712,3.81788835809617 +102893,"COC[C@@H]1CCCN(C(=O)N[C@@H](c2ccccn2)c2ccccc2OC)C1 +",[C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][Branch2],3.2476,0.835325086748,3.02922817251495 +119800,"CCOc1cc(C)ccc1NC(=O)c1nccn2ccnc12 +",[C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1],2.68872,0.799997677662,2.31462885169225 +127444,"C[C@H](NC(=O)Nc1cnn(CC(F)F)c1)c1nc(C(C)(C)C)no1 +",[C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],2.7114,0.866416115443,3.27551765005731 +153626,"CCc1nc(=O)n([C@H]2CCCOC2)c(CC)c1CC(=O)[O-] +",[C][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][C][Branch1][Ring1][C][C][=C][Ring1][#C][C][C][=Branch1][C][=O][O-1],0.012,0.785181247447,3.80954722185551 +42416,"N/C(=N/OC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(Cl)cc1 +",[N][/C][=Branch2][Ring1][=N][=N][/O][C][=Branch1][C][=O][N][C][=C][S][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],5.6393,0.23168190906,2.55078810758701 +44286,"CN(C)C(=O)[C@@H]1CCCN(c2cncc(Cl)n2)C1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][Ring1][=N],1.4346,0.822653045637,2.90268095844974 +180839,"Cc1cc(CSCC(=O)Nc2ccccc2Cc2ccccc2)on1 +",[C][C][C][=C][Branch2][Ring1][#Branch2][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][Branch2],4.44572,0.653176708126,2.08911951857917 +173913,"COc1c(C)cnc(CNC(=O)N(C)C[C@H](C)O)c1C +",[C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][=C][Ring1][P][C],1.22924,0.861170184776,2.96689985324839 +205026,"CC(C)[C@](O)(C(=O)[O-])[C@@H](C)c1ccc2c(c1)OCCO2 +",[C][C][Branch1][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],0.6983,0.892660942289,3.64711701987507 +181738,"O=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring2][Branch2][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.6259,0.622344375772,3.7697571210076 +230465,"COCCn1cc[nH+]c1C1CCN(C(=O)COc2cccc(F)c2)CC1 +",[C][O][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P],1.8727,0.760422813501,3.10916364330981 +94180,"COc1ccc([N+](=O)[O-])c(C(=O)NC[C@@](C)(O)c2ccsc2)c1 +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][Branch1],2.3024,0.623401710395,2.94813954718989 +47462,"CNC(=O)[C@H]1CCCN(Cc2nc3c(s2)C[C@H](C)CC3)C1 +",[C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][Ring1][P],2.2259,0.933597959284,3.21849843465939 +107509,"COCCN1C(=O)C[C@@](CC(=O)N2C[C@H](C)O[C@H](C)C2)(c2ccccc2OC)C1=O +",[C][O][C][C][N][C][=Branch1][C][=O][C][C@@][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][=Branch2][=O],1.3642,0.628672489973,3.52207591137024 +140812,"CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O +",[C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O],4.6942,0.663124752349,2.13347194426151 +149125,"C[C@H]1CN(C(=O)C2CC2)[C@@H](C)CN1C(=O)C1CC1 +",[C][C@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][N][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],1.2542,0.748603190472,2.99706408637299 +46616,"O=[N+]([O-])c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][O][C@@H1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][C][=C][C][C@H1][Ring1][Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1],4.3295,0.48916620883,3.39160884063725 +120799,"C[C@@H]1CN(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)C[C@@H]1C +",[C][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][C][C],0.8754,0.796693824318,3.43451701987507 +16410,"CCCCCN(C)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F +",[C][C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][F],1.6533,0.715226899193,2.73194348057203 +124740,"COc1cc(/C=C2\NC(=S)NC2=O)ccc1OCc1ccccc1Cl +",[C][O][C][=C][C][Branch1][=N][/C][=C][\N][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.2728,0.610646211787,2.29030995773677 +231277,"C[NH+]1CCCN(C(=O)[C@@H]2CN(C(=O)NCc3ccco3)CCO2)CC1 +",[C][NH1+1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][Ring1][#C][C][C][Ring2][Ring1][Branch2],-1.063,0.765113121449,4.13151335809617 +233570,"CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=C][=C][Ring2][Ring1][#Branch2],3.2597,0.614298069154,2.62275089842349 +10304,"CC1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)CC1 +",[C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][C],3.3658,0.833939419305,2.29723793606942 +224856,"Cn1c(C[NH+](C)C[C@@H]2COc3ccccc3O2)cc(=O)n(C)c1=O +",[C][N][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],-1.0613,0.815130739307,4.06543421982459 +185651,"CCOc1ccc(N2C(=O)C(c3c([O-])[nH]c4ccc(Br)cc34)=NC2=S)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=C][Branch1][C][O-1][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1][=N][C][Ring1][P][=S][C][=C][Ring2][Ring1][Branch2],3.5235,0.611703543847,2.99626624523883 +223390,"COC[C@H](NC(=O)c1cc(-c2cccc(Cl)c2)no1)C(N)=O +",[C][O][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Branch1][C][N][=O],1.2251,0.840812869363,2.74973361600019 +131064,"COCCC1(C[NH2+][C@H]2CCOc3c(C(C)C)cccc32)CC1 +",[C][O][C][C][C][Branch2][Ring1][Branch2][C][NH2+1][C@H1][C][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][C][Ring2][Ring1][C],3.0137,0.831237968138,4.03201724696468 +200664,"CN(C(=O)/C=C/c1ccccc1)C1CC[NH+](Cc2ccncc2)CC1 +",[C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N],1.8007,0.851687621378,3.37674164713555 +123356,"CCCC(=O)N1CCCC[C@@H]1C(=O)NN=C(c1ccccc1)c1ccccc1 +",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.7364,0.598067022397,2.60188497455638 +80589,"CCC(CC)(CO)NC(=O)Nc1cc(Br)ccc1C +",[C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C],3.43012,0.758943674615,2.35866523311728 +15508,"C[C@@H](NC(=O)c1ccc(F)nc1)c1cccc([N-]S(C)(=O)=O)c1 +",[C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O],2.6765,0.846586237081,3.50295712960748 +133297,"CCNS(=O)(=O)[C@@H]1CC[NH+](Cc2nc(-c3ccc(F)cc3)no2)C1 +",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C],-0.0278,0.781995924861,4.24287128337561 +88506,"CSC[C@H](C)C(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1 +",[C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring1],2.68832,0.771383190452,2.7912084439589 +63588,"Cc1ccc(C2=NO[C@H]3CN(C(=O)C4CCN(S(C)(=O)=O)CC4)C[C@H]23)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][O][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][#Branch2],1.22792,0.785589359318,3.31195701088306 +155829,"O=C([C@@H]1COc2ccc(F)cc2C1)N1CCN(c2ccccc2)CC1 +",[O][=C][Branch2][Ring1][C][C@@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],2.7256,0.838569525993,2.4844251184764 +223240,"C[C@@H]1Cc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2N1C(=O)C1CC1 +",[C][C@@H1][C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],3.543,0.74024509851,2.99663206919463 +238388,"C[C@@H]1CCC[C@@]([C@H]([NH3+])Cc2cnn(C)c2)(N(C)C)C1 +",[C][C@@H1][C][C][C][C@@][Branch1][S][C@H1][Branch1][C][NH3+1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][C],1.0836,0.897320805884,4.43796011494903 +163978,"c1cncc(Cc2nnc3n2CCN(c2nccc(C4CCCC4)n2)CC3)c1 +",[C][=C][N][=C][C][Branch2][Ring2][Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][N],2.7742,0.694115341338,2.69013666554178 +120502,"Cc1ncc(CN2CCC[C@H]2c2noc(C3CC3)n2)s1 +",[C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C@H1][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][S][Ring2][Ring1][Ring1],3.04902,0.85603344408,3.22518093527631 +17765,"Cc1nc(-c2ccncc2)ncc1[C@@H](C)[NH2+]CC1CC1 +",[C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C@@H1][Branch1][C][C][NH2+1][C][C][C][C][Ring1][Ring1],1.88142,0.907085791915,3.72677352218124 +105066,"C[C@H](NC(=O)Nc1cccc(C#N)c1)c1noc(Cc2ccccc2)n1 +",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],3.41478,0.720886964565,2.70315471422917 +37995,"Cc1ccc(CN(C)C(=O)N[C@H](C)COCC(C)C)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][C][Branch1][C][C][C][S][Ring2][Ring1][Ring1],3.25902,0.825512727657,2.91426758425951 +13893,"COC[C@@H]1CCCN(C(=O)c2ccc(NCc3ccncc3C)nc2)C1 +",[C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][=C][Ring1][#C][C][Ring2][Ring1][#Branch1],2.89572,0.856817752272,2.82173502192148 +225793,"CCS[C@@H]1CCCCN(C(=O)NCCCCn2cc[nH+]c2C)C1 +",[C][C][S][C@@H1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2],2.70802,0.773103217866,3.9295393473897 +140970,"Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C],1.85222,0.746203416313,2.75534471158469 +17102,"Cc1ccc(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccccc4C)s3)C2)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][#C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][Cl],5.47214,0.514257514739,2.78320378203888 +11981,"Cc1noc([C@@H](C)OC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)n1 +",[C][C][=N][O][C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=N][Ring2][Ring1][Branch1],1.39302,0.787416963881,3.47563257819364 +47176,"CCc1c(C(=O)NCC(=O)NCC(C)C)cnn1-c1ccccn1 +",[C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=N][N][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1],1.3317,0.810799229518,2.2840061679395 +216532,"O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 +",[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P],2.2363,0.829761438531,2.04871181872522 +235188,"Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2],4.39812,0.76148507795,2.41949562577732 +81881,"CCCNC(=O)[C@@H](NC(=O)N1CCn2c1nc1ccccc12)[C@@H](C)CC +",[C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@H1][Branch1][C][C][C][C],2.5068,0.832557927501,3.13214321833788 +73274,"Cc1nc(C[C@@H]2CCC[NH+](Cc3cnc(C)n3-c3ccccc3)C2)no1 +",[C][C][=N][C][Branch2][Ring1][P][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch2],1.90974,0.766549067786,4.31917673284068 +163274,"CC(=O)Nc1ccc(NC(=O)CN2C(=O)C=C(c3ccccc3)Nc3ccccc32)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][N],4.0833,0.552061797319,2.2897129129645 +16513,"CC1(Cc2ccc(Cl)s2)C[NH2+]C1 +",[C][C][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][NH2+1][C][Ring1][O],1.5273,0.756508153985,3.99648561735189 +107966,"Cc1sc2nc(S)n(Cc3cccs3)c(=O)c2c1-c1ccccc1 +",[C][C][S][C][N][=C][Branch1][C][S][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],4.83192,0.395828171332,2.5818067170335 +53847,"O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc(F)c1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.75,0.767367499941,1.86965742312082 +86618,"CC(C)c1ccc2cc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)[nH]c2c1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][NH1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],3.8143,0.54855671932,2.19147016859808 +165539,"Cn1cc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(=O)n(C)c1=O +",[C][N][C][=C][Branch2][Ring1][P][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][N][=O],3.1678,0.510157523806,2.43090591410983 +195723,"CNC(=O)c1ccc(CN(C)C(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1],2.2721,0.789557408114,2.43571949429584 +114220,"Cc1cc2c(cc1C)/C(=C/C(=O)[O-])CO2 +",[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][/C][=Branch1][#Branch1][=C][/C][=Branch1][C][=O][O-1][C][O][Ring1][N],0.82914,0.645154617477,3.13884568916039 +133479,"Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCCCC1 +",[C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],2.94672,0.844700394362,2.26275783164469 +154181,"CNC(=O)c1nn(CC(=O)N(C)[C@@H](C)CC(C)C)c(=O)c2ccccc12 +",[C][N][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],1.6491,0.858020038239,2.79880816477862 +245753,"Cc1cc(C)n(-c2cncc(NCCCc3ccc(O)cc3)n2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=C][N][=C][C][Branch1][S][N][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][P][N][=Ring2][Ring1][#Branch1],3.02944,0.674498923485,2.40158999462547 +100212,"COC(=O)c1nn(-c2ccc([O-])nn2)nc1C +",[C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][N][=C][Ring1][N][C],-0.77408,0.656155568024,3.32534317758524 +23707,"CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)CC1 +",[C][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],3.7332,0.718467296566,2.56228130610671 +249439,"C[C@@H]([NH2+][C@H]1CCCc2cccnc21)c1ccncc1 +",[C][C@@H1][Branch1][S][NH2+1][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1],2.1786,0.914799028888,4.00754348302647 +104421,"C[C@@H]1CN(C(=O)c2cccc3c2oc(=O)n3C)C(C)(C)CO1 +",[C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1],1.771,0.81110927904,3.43383258195227 +248485,"NC(=O)c1ccsc1NC(=O)c1oc2ccccc2c1CSCc1ccccc1 +",[N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.2789,0.409261687747,2.36517536108167 +18772,"C/C(=N\NC(=O)CNc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1 +",[C][/C][=Branch2][Ring1][#Branch1][=N][\N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.7003,0.385843835057,2.12421567212773 +143603,"Cc1cc(C(=O)CSc2nnnn2C[C@@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1 +",[C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.88804,0.4034470931,2.89497985527654 +127146,"Cn1c(=O)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21 +",[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2],1.6844,0.713584809596,1.95799105059542 +45219,"Cc1nc(C)n(-c2ccc(C(=O)N(C3CCCC3)C3CC3)cc2)n1 +",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1],3.43134,0.847627847289,2.35624027005337 +211218,"Cc1cc(C)c(C)c(S(=O)(=O)NC[C@H](O)Cc2ccccc2)c1C +",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C],2.80218,0.838975671807,2.60173398141825 +174768,"CN(C(=O)NCCOc1ccc(C#N)cc1)[C@H]1CCc2ccccc21 +",[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.26598,0.838916259348,2.67759469171139 +191768,"Cc1cc(-c2nc(CC(=O)NC3CCCCC3)no2)c(C)n1C1CC1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][#C][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1],3.48124,0.882803894071,2.55379446477903 +228288,"CN(CCc1cccs1)c1cc(Br)cc(F)c1C(N)=O +",[C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][N][=O],3.4275,0.872970606495,2.58045957161521 +46077,"CC(C)c1ccc2c(c1)[C@@]1(CC(O)=Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2 +",[C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch2][Ring1][N][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2],4.9381,0.602663037013,3.95616343249546 +53806,"COc1ccc2c(-c3ccccc3)c(C(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)oc2c1 +",[C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][S][Ring1][=C][O][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],5.4264,0.386925694391,3.21224537289828 +96511,"COc1ccccc1[C@H]1CCCN1CCc1nc2ccccc2c(=O)[nH]1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],3.3113,0.754134750377,2.68736859277168 +54521,"CCCc1c(-c2ccc(Cl)s2)n[nH]c1N +",[C][C][C][C][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][NH1][C][=Ring1][O][N],3.3263,0.85060398168,2.79682542649623 +185100,"CCc1ccsc1CNS(=O)(=O)Cc1cccc2cccnc12 +",[C][C][C][C][=C][S][C][=Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],3.4783,0.726961781919,2.57089851423257 +244293,"COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc21 +",[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch2][=N][\N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.37574,0.561668115128,2.4219709743508 +122680,"CSC[C@@H](C)NC(=O)c1c[nH]c2nccc(Cl)c12 +",[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1],2.6976,0.90296874292,3.18777880460358 +174141,"Cc1nc2c(C)cccn2c1C(=O)C1=C([O-])C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(F)cc1 +",[C][C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.00544,0.552617022353,4.05109458123718 +75930,"CCN1CC[NH+](C[C@@H]2C=NN=C2c2ccc3cc(OC)ccc3c2)[C@@H](C)C1=O +",[C][C][N][C][C][NH1+1][Branch2][Ring1][O][C][C@@H1][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N][C@@H1][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O],1.3886,0.862592340476,4.62206734034754 +242728,"CO[C@@H]1CCCN(C(=O)N[C@@H](c2nc(C)cs2)C2CC2)C1 +",[C][O][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1],2.72302,0.925664495773,3.3417030370062 +139647,"NC(=O)c1c(F)cccc1O[C@@H](F)C(=O)[O-] +",[N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][F][C][=Branch1][C][=O][O-1],-0.6511,0.775134902691,3.34967462319077 +142667,"O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1COCCO1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C@@H1][C][O][C][C][O][Ring1][=Branch1],0.7571,0.853930901563,3.15440515288999 +25287,"CCOc1cc2c(cc1CSCc1nnnn1-c1ccccc1)O[C@H](C)C2 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][S][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1],3.8178,0.599974561462,2.97142669585378 +182927,"COc1ccc([C@H](NC[C@H]2C[NH+]3CCN2CC3)C2CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][#C][N][C][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2],0.3186,0.811093359786,4.97589952410275 +174928,"Cc1cc(C(=O)Cn2cnc([N+](=O)[O-])c2)c(C)n1-c1nccs1 +",[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][P][C][=N][C][=C][S][Ring1][Branch1],2.53824,0.405804932134,2.8390830422046 +153875,"COC(=O)c1n[nH]c2ccc(NC(=O)c3cnn(CC(C)C)c3C3CC3)cc12 +",[C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1],3.3317,0.626223029498,2.58749571034314 +69478,"Cc1c(C2CC2)n[nH]c1NC(=O)c1cc(C#N)cn1C +",[C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C],2.058,0.897720943874,3.12559271846836 +105499,"Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(N)[n+]3Cc3cccnc3)c(=O)n2c1 +",[C][C][C][=C][C][=N][C][=C][Branch2][Ring2][Ring1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=N+1][Ring1][P][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=N][C][=Ring2][Ring1][P],1.79412,0.312218417389,2.90590369838848 +21174,"Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][=N][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring2][C],5.25494,0.387250630229,2.69692128755484 +49236,"COc1cccc(CN(C)S(=O)(=O)N[C@H](C)c2ccccc2C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1],3.03102,0.82737567723,2.5447100007835 +13003,"CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1nnc(C)s1 +",[C][C][C@H1][Branch2][Ring1][N][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][N][=N][Ring1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1],4.22972,0.441348628874,3.19972446523608 +54570,"COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nc(C)cs2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C@@H1][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][=C],3.79152,0.420783184541,3.2330896653863 +85461,"Cc1ccc(NC(=O)C[NH+]2CC[C@@H](C(=O)[O-])[C@@H]2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1],-1.02328,0.776552923245,4.50444557359379 +179018,"C[C@@H](NC(=O)c1n[nH]c(C2CC2)n1)c1ccc(Cl)c(Cl)c1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.4799,0.8840959918,2.90379151893774 +220372,"CC(C)[C@H](c1ccccc1)N(C)C(=O)CS(=O)(=O)C1CCCC1 +",[C][C][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1],3.1995,0.788888507805,2.98647800872836 +126530,"CCC[NH2+][C@H](c1cccnc1)c1ccc(F)cc1F +",[C][C][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],2.4226,0.881717718895,3.61501611700798 +160766,"CC(C)[C@H](C)N(C(=O)NCc1cn(-c2ccccc2)nn1)C1CC1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][C][Ring1][Ring1],2.9858,0.878043261954,2.95425321130432 +14052,"CCN(CC(F)(F)F)c1ccc([C@H](C)[NH2+]C)c(O)c1 +",[C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][#Branch1][C@H1][Branch1][C][C][NH2+1][C][C][Branch1][C][O][=C][Ring1][O],2.035,0.868428604429,3.82212462982849 +216443,"COc1cc(F)ccc1NC(=O)c1cnn(-c2ccncc2)c1C +",[C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C],2.97572,0.792242788844,2.08849027005337 +2208,"Cc1nc([C@@H]2CCCN(Cc3ccccc3)C2)ncc1C(=O)N1CCCCC1 +",[C][C][=N][C][Branch2][Ring1][Ring2][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1],3.79072,0.787678653218,2.64438509963455 +2611,"C[C@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)N1CCOCC1 +",[C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1],-1.0061,0.748736240562,2.75355606240624 +231700,"O=C(N[C@@H]1CCc2[nH]ncc2C1)N[C@@H]1C[C@H]2CCCc3cccc1c32 +",[O][=C][Branch1][#C][N][C@@H1][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][C@@H1][C][C@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2],3.1311,0.777936816356,3.84274968570767 +219144,"Cc1c(CNC(=O)C2C[C@H](C)O[C@@H](C)C2)oc2ccccc12 +",[C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1],3.56102,0.92002945273,3.23029497042143 +95544,"Cc1nc(C)c(C(=O)N2C[C@H](C)CCC[C@@H]2C)o1 +",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][Branch2][C][O][Ring1][P],2.94214,0.762482158154,3.29073936109826 +14164,"C=CCn1c(S)nnc1-c1ccc(C)c(C)c1 +",[C][=C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],3.03664,0.657881226138,2.38245250655414 +100321,"N#Cc1ccc(CNC[C@@H](O)c2c(F)cccc2F)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1],2.65968,0.885694518253,2.57421579174266 +4108,"C[C@H]1C(=O)N(C[C@@H]2CC[C@H](C(=O)NN)O2)C(=O)[C@@H]1C +",[C][C@H1][C][=Branch1][C][=O][N][Branch1][P][C][C@@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][O][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Ring1][P][C],-0.8351,0.315224366786,4.0374481350486 +103528,"Cc1cccc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1],4.56492,0.650512533016,1.9741210983044 +94522,"CCN(CC)c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1 +",[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=O][O][Ring2][Ring1][Ring2],3.308,0.463769828736,2.84227615491987 +92321,"CCCNC(=O)CS(=O)(=O)Cc1coc(-c2cccc(Cl)c2)n1 +",[C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][N],2.436,0.82235143631,2.39993712874306 +107058,"CNC(=O)[C@@H](C)CN(C)C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1 +",[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][Ring1][#C],1.62674,0.875823821243,3.10045058236104 +21383,"O=C(NCCc1ccccc1)C1CCN(C(=O)c2cc3oc(-c4ccccc4)cc3[nH]2)CC1 +",[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],4.639,0.43733435177,2.29656808742826 +232415,"O=C(N/[NH+]=C\N1CCCc2ccccc21)c1ccccc1 +",[O][=C][Branch2][Ring1][C][N][/NH1+1][=C][\N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8931,0.505842771134,2.88454064276467 +218223,"COC[C@H](NC(=O)[C@H](C)Oc1cccc(Br)c1)C(N)=O +",[C][O][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][N][=O],0.8329,0.77820893705,2.84549650705456 +215653,"CCc1nnc(CN2CCO[C@@H](CNc3cccn[nH+]3)C2)o1 +",[C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][N][C][C][O][C@@H1][Branch1][O][C][N][C][=C][C][=C][N][=NH1+1][Ring1][=Branch1][C][Ring1][=C][O][Ring2][Ring1][Ring2],0.154,0.833254824177,4.01894548136055 +137759,"Cc1cnn(C[C@@H](C)[NH2+]CC(C)(C)C)c1 +",[C][C][C][=N][N][Branch1][S][C][C@@H1][Branch1][C][C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=C],1.18952,0.805469476292,4.22379965126174 +729,"[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl +",[NH3+1][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][Cl],1.1053,0.888446547417,3.51186188152666 +231523,"C=CCN1C(=O)/C(=C\NC23CC4CC(CC(C4)C2)C3)C(=O)NC1=S +",[C][=C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][\N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][=S],1.858,0.355639777491,4.17530235750505 +87645,"COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12 +",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=N][Ring1][#Branch1],4.89312,0.552708984242,2.34073721499233 +108527,"C[C@@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(N2CCCC2)c1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O],3.6149,0.619454273641,2.47407538782585 +67790,"CC[C@]1(C)Cc2nc3sc4c(=O)n(CCc5ccccc5)cnc4c3cc2CO1 +",[C][C][C@][Branch1][C][C][C][C][=N][C][S][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][#C][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C][O][Ring2][Ring1][O],4.4903,0.480085802936,3.24339106936366 +106929,"Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC1(C)Cc2ccccc2C1 +",[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],2.48192,0.845514672224,2.5346782435265 +181498,"CC(C)OC(=O)N1CCC(NC(=O)c2nc(C3CC3)n3ccccc23)CC1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1],2.9509,0.889384168134,2.51117535455057 +336,"O=C(C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1)NC[C@H]1COCCO1 +",[O][=C][Branch2][Ring1][O][C][NH1+1][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1],0.3492,0.713299003943,3.87693379115225 +101897,"Cc1cc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ccc1[N+](=O)[O-] +",[C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P][=C][C][=C][Ring2][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],1.81012,0.550840393548,2.39958116083746 +75338,"CS[C@@H](C)c1cccc(NC(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)c1 +",[C][S][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1],4.8898,0.689962220599,3.37393199599858 +96455,"C[NH+]1CCC[C@H](NC(=O)NC[C@@](C)(O)c2ccco2)C1 +",[C][NH1+1][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1],-0.5366,0.623127342898,4.83886039876862 +183789,"O=C(c1ccc2nccnc2c1)N(C[C@H]1CCCO1)c1nc2ccc(Cl)cc2s1 +",[O][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],4.7187,0.45287128257,2.88539496076638 +219362,"C=CCNC(=O)C(=O)NCC1(c2ccccc2OC)CCOCC1 +",[C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][C][C][Ring1][=C],1.1618,0.613007314599,2.50650565466875 +146379,"O=C([O-])C[C@@H](Br)C(=O)c1ccc2c(c1)CCC2 +",[O][=C][Branch1][C][O-1][C][C@@H1][Branch1][C][Br][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],1.2615,0.627926224971,3.25982464457661 +223493,"C[C@H](NC[C@@](C)(O)c1ccc(F)cc1)c1ccc(NC(=O)NC2CC2)cc1 +",[C][C@H1][Branch2][Ring1][Branch1][N][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N],3.6679,0.583881568528,2.88666369914217 +23431,"Cc1cc(C)n(-c2cc(Cl)ccc2-c2cncnc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring1],3.59954,0.703903990766,2.32762915571532 +38319,"Cc1csc(=O)n1CC(=O)Nc1ccc(N)cc1 +",[C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],1.43912,0.830884155082,2.05305604137653 +75211,"Cc1cnc(CNC(=O)N[C@@H]2CCC[C@@H](C(=O)NC(C)C)C2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][S][Ring2][Ring1][=Branch1],2.33412,0.771315118943,3.21486463527798 +6656,"O=C(OCc1cc(-c2ccccc2)on1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Ring2][O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.8377,0.66505405621,1.82925244372522 +249434,"Cn1cc(N2CCC[C@@H](NC(=O)NCCNc3ncccc3C#N)C2)cn1 +",[C][N][C][=C][Branch2][Ring1][S][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch2],1.06688,0.666727348924,3.08714737595265 +196940,"Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][=O],2.14202,0.887033102502,2.20686491101343 +34580,"O=S1(=O)CCC(C[NH2+][C@H]2CCc3c2ccc(Cl)c3Cl)CC1 +",[O][=S][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring2][C][NH2+1][C@H1][C][C][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring2],2.3689,0.911598351486,4.06696729109077 +112750,"Cc1oc(-c2cccs2)nc1CC(=O)N1CCNC(=O)[C@H]1C +",[C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C],1.60092,0.940431306476,3.04488697401182 +20826,"CC[C@H](C)c1noc([C@H]2C=C[C@@H]([NH3+])C2)n1 +",[C][C][C@H1][Branch1][C][C][C][=N][O][C][Branch1][O][C@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][=N][Ring1][O],1.2371,0.768821541851,4.8196733265767 +99258,"Cn1ccc(NCc2cc(=O)n(C)c(=O)n2C)n1 +",[C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=N][Ring1][P],-0.5704,0.822706627267,2.59748104608611 +96665,"FC(F)(F)c1cc(-c2ccc(Cl)nn2)cc(C(F)(F)F)c1 +",[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P],4.8346,0.670497779124,2.31743400504755 +47314,"CCOc1ccc(C(=O)N(C)C)cc1NC(=O)NCC1CC[NH+](C)CC1 +",[C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],0.8333,0.712067529498,3.1508910279252 +115104,"O=C([C@@H]1C[C@@H]1c1ccccc1F)N1CCCCC[C@@H]1c1ccncc1 +",[O][=C][Branch1][#C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],4.4681,0.791372880158,3.13804304714075 +152500,"CC(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)N(C)C)cc3[C@H]3C=CC[C@@H]32)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C@H1][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C@H1][C][=C][C][C@@H1][Ring1][Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.8868,0.716626275784,3.39799948531795 +138327,"CSc1ccc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3CC(C)C)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],1.876,0.634395722294,4.17702679115225 +50194,"CCNC(=O)N1CCN(Cc2ncc(Cl)n2C)CC1 +",[C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][C][C][Ring1][=C],0.9206,0.911949200617,2.37871889998315 +72922,"O=C1NCCN1[C@@H]1CCCN(c2nc3ccccc3o2)C1 +",[O][=C][N][C][C][N][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C],1.8218,0.920783774702,2.91745562435401 +64772,"O=C(Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],5.0028,0.770587818731,1.70853805014039 +242112,"C=CCOC(=O)c1s/c(=N\C(=O)[C@H]2Sc3cc(C)ccc3[C@H]2Cl)[nH]c1C +",[C][=C][C][O][C][=Branch1][C][=O][C][S][/C][=Branch2][Ring1][#Branch1][=N][\C][=Branch1][C][=O][C@H1][S][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][#Branch2][Cl][NH1][C][=Ring2][Ring1][Ring1][C],3.91754,0.456786944342,4.27131853446012 +131621,"O=C(N/N=C/c1ccccc1Cl)c1cc(C2CC2)nc2ccccc12 +",[O][=C][Branch1][=N][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1],4.5295,0.531090140019,2.13393008233049 +30059,"COc1ccccc1N1CC[C@H](NC(=O)Cc2cccc(OCC#N)c2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],2.53518,0.814729979663,2.5921811037633 +56584,"COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)s2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring1],3.9097,0.876265266075,2.41354934387142 +78929,"Cc1ncsc1CNC(=O)N(C)[C@H](C)Cc1cccs1 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1],3.28562,0.90527815955,3.09722985532179 +132639,"CN1C(=O)C[C@H](N2CCN(C(=O)C[NH+]3CCCC3)CC2)C1=O +",[C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring2][=O],-2.4334,0.622934548184,4.13104627922274 +59552,"Cc1ccc([C@@H](C)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][F],3.47682,0.67459503935,2.63243769526287 +194488,"Cc1nc2ccc(NC(=O)NC[C@H]3CCCN(c4ncccn4)C3)cc2o1 +",[C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#Branch2],2.96432,0.729810996369,2.8685042031566 +56029,"COc1ccc2c(c1)CCCN2C(=O)NC[C@H](C)N1CCOCC1 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],1.8781,0.919799407354,2.74314590835419 +92598,"OCC1(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 +",[O][C][C][Branch2][Ring1][N][C][N][C][=N][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][S][Ring1][#C][C][C][Ring2][Ring1][Ring2],2.7813,0.754694502519,2.71753654399994 +151677,"CC(C)n1ccc(C[C@@H](C(=O)[O-])c2cccc(Cl)c2)n1 +",[C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][P],2.1936,0.850862937144,3.2286697754017 +235193,"C[C@@]1(CO)CCC[C@H]1NC(=O)c1nc2ccccc2c(=O)[nH]1 +",[C][C@@][Branch1][Ring1][C][O][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],1.204,0.803361489732,3.46546072724525 +89584,"O=C(N[C@H]1CCSc2c(F)cccc21)c1ccc(NS(=O)(=O)c2cccs2)cc1 +",[O][=C][Branch2][Ring1][Ring1][N][C@H1][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C],4.6549,0.569187408049,2.8493526078252 +70350,"Cc1c(C[NH+]2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)cnn1C +",[C][C][=C][Branch2][Ring1][O][C][NH1+1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][Ring1][N][=O][C][=N][N][Ring2][Ring1][Branch1][C],0.53432,0.897753907015,5.30780540359599 +164852,"COc1ccc(-c2c(C)nn(-c3ccccc3)c2/N=C/N2CCOCC2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][/N][=C][/N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],3.85692,0.444957539876,2.66996740143846 +97914,"O=C(Nc1ccc(O)cc1)C(=O)Nc1nc2ccccc2s1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.5791,0.499534999936,1.88730357696697 +62464,"COC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 +",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C],3.6975,0.658907065475,2.22747088167239 +150497,"COC(=O)c1nn(C[NH+](C)Cc2ccc(Cl)cc2)c(=O)c2noc(C)c12 +",[C][O][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1],0.80532,0.672077983201,3.80678256038302 +110829,"COc1ccc(CCCC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2],3.511,0.574314248404,2.05562366825784 +154407,"Cc1nn(C)c2c1nc(N)n2C[C@H]1CC[NH+](C(C)C)C1 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C@H1][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2],-0.02638,0.852322156108,4.88977319703125 +138646,"Cc1cccc(C)c1CN1C(=O)N[C@@](C)(c2cccs2)C1=O +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=O],3.33214,0.86743827849,2.83884156051469 +31179,"CC(C)NC(=O)CN1CCN(C(=O)N[C@H](Cn2cncn2)c2ccccc2)CC1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1],0.8712,0.73157802472,2.79148903043873 +100088,"C=CC(=O)N[C@@H](C)c1nc2ccccc2n1C +",[C][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C],1.9365,0.822166736694,2.66254870349641 +127484,"c1ccc(-c2nn3c(-c4cccnc4)nnc3c3ccccc23)cc1 +",[C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],4.0065,0.474996097958,2.12074415925357 +30187,"CC[NH+]1CCCC[C@@H]1CNC(=O)CSCC(F)(F)F +",[C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][Branch1][C][F][Branch1][C][F][F],0.8554,0.774402679802,4.70466062165707 +127695,"CCSc1cncc(Sc2nnc(-c3cc4ccccc4o3)o2)n1 +",[C][C][S][C][=C][N][=C][C][Branch2][Ring1][Branch2][S][C][=N][N][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][Ring1][=C][=N][Ring2][Ring1][Branch1],4.536,0.46129266985,2.8621550141742 +58359,"COc1ccc(Br)c(COc2ccc(CC[NH3+])nc2)c1 +",[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][S][C][O][C][=C][C][=C][Branch1][Ring2][C][C][NH3+1][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][C],2.2161,0.881008926717,2.70582591684893 +12108,"O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+]([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 +",[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][NH1+1][Branch2][Ring1][N][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],3.1678,0.503463677296,3.46514518800733 +182850,"CC1(C)CC(=O)C(/C=N/c2ccc([N+](=O)[O-])cc2)=C([O-])C1 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][/C][=N][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Branch1][C][O-1][C][Ring2][Ring1][Ring2],2.3006,0.484587900614,3.16048653541193 +40436,"C[NH+](C[C@@H]1Cc2[nH+]c[nH]c2CN1)C[C@@H]1CCCO1 +",[C][NH1+1][Branch1][#C][C][C@@H1][C][C][NH1+1][=C][NH1][C][=Ring1][Branch1][C][N][Ring1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1],-1.4632,0.649110971991,6.00092345462308 +49685,"COC(=O)C1(NC(=O)[C@@H]2CCCc3sccc32)CCSCC1 +",[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][C][S][C][C][Ring2][Ring1][C],2.723,0.856323479931,3.40282862590831 +28398,"Cc1nc(C)n(C[C@@H]2CCC[NH+]2Cc2nc(C3CC3)no2)n1 +",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][=Ring2][Ring1][Branch1],0.40284,0.884167507429,4.73052861097442 +229490,"Cc1ncccc1Oc1ccc(C[NH3+])cc1 +",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2],1.92422,0.855015021319,2.53171870946204 +222147,"O=C(c1cc(Br)ccc1Cl)N1CCC(C(=O)N2CCCCC2)CC1 +",[O][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C],3.9672,0.710539369322,1.9546223967502 +122082,"COc1ccc2oc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(C)c2c1 +",[C][O][C][=C][C][=C][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],2.53092,0.808276473709,2.27273740155157 +132790,"CCOc1ccc2nc(SC[C@H](C)/C(N)=N/O)[nH]c2c1 +",[C][C][O][C][=C][C][=C][N][=C][Branch1][=N][S][C][C@H1][Branch1][C][C][/C][Branch1][C][N][=N][/O][NH1][C][Ring1][=N][=C][Ring1][P],2.4362,0.24982205549,3.02442381136574 +202797,"CCCN(C/C=C/c1ccccc1)C(=O)C[C@@H]1C(=O)N=C(C)N=C1C +",[C][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][C][=Branch1][C][=O][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][C],3.3642,0.749960074009,3.42624551588721 +232793,"Cc1ccc(OCC(=O)O[C@@H](C)CN2CCOCC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],1.63772,0.752598523312,2.45113130673614 +103499,"Cc1ccccc1OCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C],2.93052,0.707860377701,2.02480053395185 +116968,"Cc1noc(C)c1C[S@@](=O)[C@H](C)C(=O)NC1CCCC1 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S@@][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1],1.98744,0.906747553767,3.36724760262565 +144364,"CN(CC1=NC(=O)[C@H]2SC=CC2=N1)Cc1ccccc1F +",[C][N][Branch2][Ring1][C][C][C][=N][C][=Branch1][C][=O][C@H1][S][C][=C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.2663,0.858686920719,3.78301361442845 +199123,"CC(C)n1ccc(C/C=C/CCCl)n1 +",[C][C][Branch1][C][C][N][C][=C][C][Branch1][#Branch1][C][/C][=C][/C][C][Cl][=N][Ring1][O],3.1916,0.533640506808,3.05604508273356 +67898,"Cc1nn(C)c(C)c1CCC/[NH+]=C(/N)Nc1ccc2c(c1)CCC2 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][/NH1+1][=C][Branch1][C][/N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],0.96564,0.441804276554,3.17478823385427 +172766,"O=S(=O)(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 +",[O][=S][=Branch1][C][=O][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C],3.2738,0.784640609341,2.15647181598388 +114218,"C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H](C#N)C(=O)N3)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring2][=N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][Ring2][Ring1][=C],2.38418,0.570648438574,4.15820331604619 +148446,"CCOC(=O)c1ccc(N(CC2CC2)C(=O)c2cccc(=O)n2C)cc1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1],2.6188,0.745728383806,2.3429410279252 +7949,"COc1ccc(-c2nc(NC(=O)c3ccc(-c4ccc(C(C)=O)cc4)o3)sc2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][Ring1][=C][S][C][=Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=N],5.84202,0.381100332174,2.17495737493107 +19970,"COc1ccc2[nH]cc(CC(=O)Nc3cccc(N(C)C(C)=O)c3)c2c1 +",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],3.3404,0.726645421348,2.16739345152899 +33633,"CCCO/N=C(/N)c1cccnc1N1CCCCC1 +",[C][C][C][O][/N][=C][Branch1][C][/N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],2.1188,0.383399802643,2.37838516730074 +65597,"N#Cc1ccc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],2.99978,0.891235119417,2.14618585156126 +77100,"Cc1ccc(C(=O)N[C@@H](C(=O)/N=c2\[nH]cn[nH]2)C(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][=Branch1][C][=O][/N][=C][\NH1][C][=N][NH1][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],0.92812,0.793862993356,3.35554824399514 +115267,"Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 +",[C][C][=C][C][=C][C][C][=C][Branch2][Ring1][O][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2],4.70302,0.594057773575,2.80158157592946 +174829,"CC[NH2+][C@@H](C)[C@@H]1CCCC(C)(C)CC1 +",[C][C][NH2+1][C@@H1][Branch1][C][C][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2],2.5647,0.669835423345,4.34846143230803 +121465,"O=C(O[C@@H](c1ccccc1)c1nccs1)[C@H]1COc2ccccc2O1 +",[O][=C][Branch2][Ring1][Ring2][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],3.6157,0.653601184322,3.13602952233734 +81313,"CCCOC(=O)N1CC[C@]2(CCC[NH+](C/C=C/c3ccco3)C2)C1 +",[C][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][O][C][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][C],2.2102,0.901118288767,4.91026904078495 +174176,"O=C1CN([C@@H]2CCCS(=O)(=O)C2)C(=O)[C@@H]2CCCCN12 +",[O][=C][C][N][Branch1][#C][C@@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring2][Ring1][Ring1][Ring1][=Branch1],-0.2131,0.693475590333,3.37348066456372 +125238,"COc1ccc(Cn2c(CNC(=O)c3ccc(OC)cc3)nc3cccnc32)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],3.4268,0.501899867057,2.00169472239336 +30697,"O=C(CCCc1cccs1)Nc1ccc2c(c1)OCCCO2 +",[O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],3.8708,0.88109575698,2.0725373216838 +110316,"CN(C)C(=O)Sc1ccc(COc2cccc(C(=O)N(C)C)c2)cc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1],3.7411,0.742146001416,2.15452147029035 +206923,"C[C@H](NC(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],4.7081,0.575300519349,2.90573866476134 +112848,"O=C(NCc1nncn1CCc1ccccc1)c1cccc(-n2cnnc2)c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O],2.0315,0.537832469738,2.44839475504264 +214673,"Cc1cc(C)n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2n1 +",[C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][=N][N][=C][Ring2][Ring1][Branch1][N][=Ring2][Ring1][#Branch2],2.28024,0.536500487868,2.65920408371614 +83813,"CCCC(C)(C)NC(=O)c1nn(-c2ccccc2)c(C)cc1=O +",[C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][=O],2.84942,0.91621828692,2.28814636638043 +112580,"CCC[NH2+]Cc1ccnn1C[C@@H]1C[C@H]2CC[C@@H]1C2 +",[C][C][C][NH2+1][C][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1],1.7927,0.770791134497,5.36481616435104 +249035,"NNc1cc(COCc2ccc(Cl)cc2)ccc1[N+](=O)[O-] +",[N][N][C][=C][C][Branch1][#C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],3.2506,0.477616121108,2.08912940921965 +20880,"CN(Cc1nnc(C2CC2)n1C)C(=O)CCc1cccc(Cl)c1 +",[C][N][Branch1][P][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.9371,0.809512756626,2.30414986912768 +166013,"Cc1c[nH]c(=O)n1-c1ccc([C@H](C)[NH2+]CCN2CCCS2(=O)=O)cc1 +",[C][C][=C][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][NH2+1][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C],0.13392,0.782380112623,4.02423518621688 +159654,"O=S1(=O)CCC[C@H]([NH2+][C@@H]2CCOC3(CCCCC3)C2)C1 +",[O][=S][=Branch1][C][=O][C][C][C][C@H1][Branch2][Ring1][Ring1][NH2+1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][C][Ring2][Ring1][Ring1],1.0089,0.839584368075,5.04469047098895 +81764,"O=c1ccc(-c2ccc3c(c2)OCO3)nn1C1CCCCC1 +",[O][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1],3.1442,0.842770846042,2.25642915600332 +166916,"C[C@H]([NH2+]Cc1cccs1)c1ccncc1 +",[C][C@H1][Branch1][#Branch2][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1],1.9677,0.841283792469,3.79139213377922 +100399,"COc1ccc(NC(C)=O)cc1NC(=O)N[C@H](c1cccs1)C(C)C +",[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C],4.2339,0.691170475513,2.55703658134349 +14431,"Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3C)CC2)sc1C +",[C][C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][S][C][=Ring2][Ring1][Ring2][C],1.85384,0.847812785689,3.13787090935401 +192639,"Cc1cc2c(-c3ccccc3F)nc(Cl)nc2s1 +",[C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Branch1][C][Cl][N][=C][Ring1][=C][S][Ring1][P],4.45922,0.587736179906,2.33020185133128 +202862,"CC[NH2+][C@]1(C(N)=O)CCC[C@H]1CCn1nc(C)c(Cl)c1C +",[C][C][NH2+1][C@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C@H1][Ring1][Branch2][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C],1.15094,0.836676744782,4.42008843465939 +244687,"Cc1ccc([C@@H](Cl)Cc2nc3ccccc3o2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][Cl][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][F],4.79792,0.61903179814,2.69853870436748 +174617,"Cc1ccc(C[NH2+][C@H]2CCC[C@H](S(C)(=O)=O)C2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][NH2+1][C@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][F],1.55332,0.925544198913,4.16028480542286 +188062,"CCc1noc([C@@H](C)[NH+]2CCC(CO)CC2)n1 +",[C][C][C][=N][O][C][Branch1][P][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=N][Ring1][#C],-0.0198,0.798817443663,4.5637600373753 +134306,"Cc1ccc(CNC(=O)N2CCN(c3ccccc3Cl)CC2)s1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][S][Ring2][Ring1][=Branch1],3.74172,0.889322009896,2.05118942332348 +220569,"CC(C)C[C@@H](CNc1ncc(C(=O)N2CCCCC2)cc1Cl)[NH+](C)C +",[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][Cl][NH1+1][Branch1][C][C][C],2.3322,0.778209312346,3.579954307096 +158822,"Cc1nnc(SCC(=O)N[C@@H](C)c2ccco2)n1Cc1ccccc1 +",[C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.19732,0.648492078149,2.58329084555754 +3921,"O=C1[C@H]2CN(c3nccc4nc(C(F)(F)F)ccc34)CCN2C(=O)N1CCc1ccccc1 +",[O][=C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.3441,0.554337275555,3.07108503284776 +48774,"COc1ncnc(N2CCC[C@H]2C2CCCC2)c1N +",[C][O][C][=N][C][=N][C][Branch1][#C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][Ring1][S][N],2.2264,0.906907251736,2.96875621024807 +99626,"CCCn1ccn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1=S +",[C][C][C][N][C][=C][N][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2][=S],2.81039,0.515011424376,2.81308346873859 +72116,"COc1cc([N+](=O)[O-])ccc1NC(=O)C1CCN(C(=O)Nc2cccs2)CC1 +",[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C],3.5475,0.570431916105,2.29637443852829 +12926,"CCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=C(CCCC2)[C@H]1c1ccccc1 +",[C][C][O][C][=Branch1][C][=O][C@][Branch1][Ring1][C][#N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.46386,0.825787127421,3.72015523098277 +100166,"CCOc1ccc(S(=O)(=O)NCC2CCN(C(=O)OC)CC2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],1.842,0.846227832058,2.02533521501183 +5814,"C[C@@H]1C[C@@H](O)[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCC1=C[C@H](O)OC1=O +",[C][C@@H1][C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][C][C@@H1][Ring1][#Branch2][C@@][Ring1][#C][Branch1][C][C][C][C][C][=C][C@H1][Branch1][C][O][O][C][Ring1][=Branch1][=O],1.0678,0.733432397719,5.11608985256032 +11048,"Cc1cccn2cc(C(N)=O)nc12 +",[C][C][=C][C][=C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][N][Ring1][Branch2],0.74162,0.706272327353,2.32441667308575 +11082,"Cc1[nH+]ccn1CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 +",[C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],1.8027,0.827736655373,3.72324341837176 +184416,"CCOC(=O)CN1C[C@@H]1C(=O)OCC +",[C][C][O][C][=Branch1][C][=O][C][N][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][C],-0.2032,0.470060406503,2.68783142989085 +215321,"O=C(c1cccc(F)c1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][#C],2.6963,0.63850220609,1.86890045104884 +52099,"N#CCNC(=O)C[NH+]1CCCC[C@H]1[C@@H]1CCCC1=O +",[N][#C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][C][Ring1][Branch1][=O],-0.56722,0.695407452868,4.89590893151708 +207794,"Cc1cc(NC(=O)CCOC2CCOCC2)ncc1Br +",[C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][C][Br],2.67672,0.889432113689,2.48182186826593 +69761,"CC(=O)Nc1cccc(-n2cnn(CN3CCO[C@H]4CCCC[C@@H]43)c2=S)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][N][Branch1][S][C][N][C][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S][=S][=C][Ring2][Ring1][#Branch1],2.96259,0.809626282682,3.42918852754454 +247852,"O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1 +",[O][=C][Branch2][Ring1][Ring1][N][/N][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],2.9684,0.448172218214,2.2295740387081 +221810,"Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1],3.54062,0.864660737247,2.25414572192705 +133775,"C[C@@H](OC(=O)C1=NC=C(Br)C1)C(=O)C1=c2ccccc2=[NH+]C1 +",[C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Br][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2],-0.8671,0.742492916733,4.52255744547584 +178435,"COC1CC[NH+](CCNC(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 +",[C][O][C][C][C][NH1+1][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][C][Ring2][Ring1][#Branch1],0.0191,0.812528717666,3.44267853845183 +236010,"Cc1ccc(C)c([C@H](O)CN2CCN(CC(=O)NC(C)C)CC2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C@H1][Branch1][C][O][C][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1],1.47904,0.836053897334,2.54456944134294 +3872,"Clc1ncccc1OCc1coc(-c2cccs2)n1 +",[Cl][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2],4.0305,0.656691689324,2.39272861385419 +58332,"COc1ccc(-c2[nH]nc3nc(-c4ccc(C(F)(F)F)cc4)cc(C(=O)[O-])c23)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][N][C][NH1][N][=C][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N],3.6828,0.537145004729,2.66802348328764 +32047,"COc1cc(C)ccc1NC(=O)C(=O)NCCc1ccccn1 +",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.69602,0.829944020886,1.93726213983774 +120554,"O=C([O-])[C@@H]1CS[C@H](c2ncc(-c3ccccc3)s2)N1 +",[O][=C][Branch1][C][O-1][C@@H1][C][S][C@H1][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][Ring1][S],1.2636,0.932913282683,3.79421655495454 +159764,"Cc1c(C(=O)N(C)CC(F)(F)F)nnn1-c1ccccc1Cl +",[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.86342,0.861613664604,2.40712361794295 +72052,"C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)C[C@@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2],1.4133,0.781636679619,3.27794467752512 +118337,"Cc1csc([C@H](C#N)C(=O)[C@H]2Cc3ccccc3S2)n1 +",[C][C][=C][S][C][Branch2][Ring1][#Branch1][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][Ring1],3.3448,0.855922776338,3.58904805901137 +175207,"COCCCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 +",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1],1.9613,0.475304858727,2.00178117356393 +79341,"CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCC(F)(F)F)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1],3.9968,0.757889940818,2.09922001445719 +169138,"CC[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccccc1 +",[C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7488,0.748195533048,2.26736960428478 +4405,"CC(C)OC(=O)c1cccc(-c2ccc([C@H]3[NH2+][C@H](C(=O)[O-])C(C)(C)S3)o2)c1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C@H1][NH2+1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2][O][Ring1][#C][=C][Ring2][Ring1][Branch1],1.7177,0.788542919527,4.2425038321983 +120095,"Nc1cccc2c(Cl)ccnc12 +",[N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][N][=C][Ring1][O][Ring1][#Branch1],2.4704,0.62940747496,1.98715694602322 +244107,"Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccccc2)CCC3)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][/C][=Branch2][Ring1][C][=N][/N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=C],4.16764,0.562429628262,2.44646471758841 +157429,"CC(C)(C)c1cnc(S[C@@H]2CCCC[C@H]2O)o1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch1][O][S][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][O][Ring1][=N],3.3677,0.863038940423,3.67821090506942 +78467,"CC(C)[NH+]1CCC([NH+](C)CC2CC[NH+](CCc3cccc(F)c3)CC2)CC1 +",[C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][=N][NH1+1][Branch1][C][C][C][C][C][C][NH1+1][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch2],-0.3665,0.594330710447,5.55330036142871 +34078,"Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])cc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch2],2.60972,0.401447701432,2.06206961420379 +5674,"Cc1nnsc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1 +",[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][N][C][Ring2][Ring1][C],3.52392,0.669443427595,3.02076332961379 +165440,"Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1ccc2c(c1)COC2 +",[C][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],2.71822,0.841130244229,2.26374561169759 +218925,"C[C@H](C(=O)[O-])N1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O +",[C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=N][=S][C][Ring2][Ring1][Ring2][=O],0.1537,0.421405796563,3.65617007833877 +65733,"OCCC[NH+]1CCN(c2ccccc2)CC1 +",[O][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],-0.2261,0.75977637983,3.5114528943336 +192269,"CC1(C)C[C@H]1C(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1 +",[C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.367,0.752258589932,4.64786971880208 +134310,"COCc1ccccc1/C([O-])=N/S(=O)(=O)c1ccc2ccccc2c1 +",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.482,0.520327049869,2.52683736835432 +84714,"CC1(C)C(C[NH2+]C[C@]2(C)CCC[NH2+]C2)C1(C)C +",[C][C][Branch1][C][C][C][Branch1][#C][C][NH2+1][C][C@][Branch1][C][C][C][C][C][NH2+1][C][Ring1][#Branch1][C][Ring1][=C][Branch1][C][C][C],0.5955,0.734935058915,5.57544657583684 +37154,"COc1cc(C=O)c([N+](=O)[O-])cc1OC[C@H]1CCCO1 +",[C][O][C][=C][C][Branch1][Ring1][C][=O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][O][O][C][C@H1][C][C][C][O][Ring1][Branch1],1.9737,0.452207450101,2.7628155696075 +91271,"CC(C)OC[C@@H](O)CI +",[C][C][Branch1][C][C][O][C][C@@H1][Branch1][C][O][C][I],1.2073,0.601755417303,3.35262806811147 +12446,"COC(=O)Nc1nc(CC(=O)Nc2ccc3c(c2)OCCO3)cs1 +",[C][O][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1],2.2738,0.880243845127,2.21120738592982 +183536,"C=CCOc1cccc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 +",[C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][S][/C][=N][/N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=C][Ring2][Ring1][O],3.8698,0.210189354203,2.31487139591009 +204012,"C[C@H](NC(=O)Cc1cccc(F)c1F)C1(N2CCOCC2)CCCC1 +",[C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O],2.657,0.88256628379,3.28767240027043 +52487,"Cn1nc2n(c1=O)CC[NH+](Cc1nc(CCc3ccccc3)no1)C2 +",[C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N][C][Ring2][Ring1][=Branch1],-0.6513,0.695310589147,4.06658908054173 +38824,"O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CC(c2nc(-c3ncccn3)no2)C1 +",[O][=C][Branch2][Ring1][Branch2][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C],2.1589,0.633499508597,2.99217388362177 +91668,"CC1CC[NH+](C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][=C][C][C@@H1][Branch1][C][O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Ring2][Ring1][#Branch1],1.7308,0.895528491153,4.02811750521937 +92027,"O=C(c1ccc(OCC2CC2)cc1)N1CC(O)C1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][N][C][C][Branch1][C][O][C][Ring1][Branch1],1.2921,0.881898598738,1.88080711829961 +111698,"CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(-c3cnco3)cc2)c1 +",[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2],4.419,0.465127606038,2.19335729046497 +58292,"CC1CCC(NC(=O)C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1 +",[C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch2],1.4987,0.732051675615,3.3233396977151 +215884,"C[C@H]1C[C@@H](C)C[NH+](Cc2ccccc2CNC(=O)[C@@H]2CSC(=O)N2)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring2][Ring1][Branch2],1.1886,0.746405814141,4.67056463329629 +224014,"COC[C@H]1CC[NH+](Cc2ccc(C(=O)[O-])cn2)C1 +",[C][O][C][C@H1][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][Ring1][#C],-1.5037,0.731053114206,4.96368557958566 +228926,"Clc1ccccc1-c1noc(OCc2cccnc2)n1 +",[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][=N],3.364,0.722124154883,2.23162635601725 +151446,"CCOc1ncnc(Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-] +",[C][C][O][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],2.2558,0.662902254792,2.36755852202192 +97146,"O=C(Nc1nccs1)[C@@H]1CCC[NH+]1Cc1ccc(F)c(C(F)(F)F)c1 +",[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],2.487,0.807395344648,4.28869055589837 +40768,"COc1ncccc1C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F],-0.1091,0.861362268602,3.43226531601494 +80750,"Cc1csc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1 +",[C][C][=C][S][C][Branch2][Ring2][Ring2][S][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2],4.40252,0.59712002728,2.16684124908242 +51001,"C#CCN(CC(=O)[O-])C(=O)NCc1ccnc(C)n1 +",[C][#C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1],-1.32028,0.700224064506,3.27180722754818 +38313,"O=C(Nc1ccc(OC(F)F)c(F)c1)C(=O)N1CCC2(CCCCC2)C1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2],3.5484,0.808501202909,2.97082866154213 +169272,"O=C1O[C@@H]2C=C[C@@H]3OC(=O)[C@@H]4C=C[C@H]1C4C32 +",[O][=C][O][C@@H1][C][=C][C@@H1][O][C][=Branch1][C][=O][C@@H1][C][=C][C@H1][Ring1][=N][C][Ring1][Branch1][C][Ring1][#Branch2][Ring1][=N],0.4416,0.446294966527,5.05655311938145 +5325,"CC[C@@H](C)[C@H](C)NC(=O)Nc1ccccc1-n1nc(C)nc1C +",[C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C],3.44024,0.868930567151,3.06231645533293 +160139,"NNC(=O)c1cccc(-c2nc3cc(Cl)ccc3o2)c1 +",[N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring1][S],2.7517,0.428962983614,2.01760648365055 +180481,"NC(=O)COc1ccc(NCc2cc(Cl)cs2)cc1 +",[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=C][Ring1][=C],2.8777,0.854573848729,2.20076176403734 +191348,"COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(S(C)(=O)=O)C2 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O],1.5102,0.799827777191,3.78648833715856 +175515,"CN(C)c1ccc(C(=O)N2CCC[C@@H]2c2ncc3c(n2)CC[NH2+]C3)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][NH2+1][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],1.1394,0.911126369802,3.7385959449984 +62559,"CC(C)=CC(=O)Nc1ccc(C(=O)[O-])cc1 +",[C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.9548,0.779097503563,2.47297888679735 +174192,"Cc1cc(C)cc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][Branch1][Branch2][S][C@@H1][Branch1][C][C][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1],4.00672,0.516933616478,2.701740696953 +61092,"COc1nccnc1N1CCC2(CC1)c1[nH+]c[nH]c1CCN2CC(C)C +",[C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][NH1+1][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][O][C][C][Branch1][C][C][C],1.6372,0.908255042653,4.22460517576763 +88627,"Cc1n[nH]c(-c2ccc(NC(=O)C(=O)NC[C@@H](C)[NH+](C)C3CC3)cc2)n1 +",[C][C][=N][NH1][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2],-0.09958,0.558759697977,4.10922430369089 +169939,"O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.8794,0.886192412902,2.0413481886054 +177407,"CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O +",[C][N][C][=Branch1][C][=O][C@][Branch1][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][N][Branch1][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C@@][Ring2][Ring1][C][S][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O],3.7119,0.496825937965,4.82410127925819 +102401,"CCNc1ccnc(N2CCC([C@@H](O)c3ccccn3)CC2)n1 +",[C][C][N][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2],2.2534,0.88375776389,2.96196592081627 +9180,"CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 +",[C][C][C@H1][N][C@][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][P][Ring1][=C],3.6119,0.569894254571,3.9464395768792 +209495,"CN(C(=O)COC1CCCCC1)c1cccc2ncccc12 +",[C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.5469,0.846088012645,2.23651109757137 +103245,"Cc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](c4nn(C)c(=O)n4-c4ccccc4)C3)CC2=O)cc1 +",[C][C][=C][C][=C][Branch2][Branch1][C][N][C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][P],2.63852,0.598813636252,3.20445286937823 +53907,"CN(C[C@H](O)C1CC1)C(=O)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1 +",[C][N][Branch1][O][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.0844,0.867690288952,3.30663286297249 +6727,"Cc1nc(SCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c2c(C)c(C)sc2n1 +",[C][C][=N][C][Branch2][Ring1][=C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][=C],4.61206,0.289802326426,2.54374338891708 +164338,"O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.0018,0.807113542145,1.83551064555144 +150516,"CCn1c(CN[C@H](CC(C)C)C(=O)NC)nc2ccccc21 +",[C][C][N][C][Branch2][Ring1][C][C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],2.3065,0.826209906892,2.64608720994722 +162685,"O=C(C[C@H](c1cccs1)n1cccc1)NCc1cccnc1 +",[O][=C][Branch2][Ring1][Ring1][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1],3.2405,0.747372503135,2.83597270029546 +126009,"CC(C)(C)CCN1CC[NH2+]CC1=O +",[C][C][Branch1][C][C][Branch1][C][C][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][=O],-0.1718,0.657425026579,4.05192634341542 +31860,"O=C(Cc1cc(F)ccc1F)N1CC[C@@H](Cc2ccccc2)C1 +",[O][=C][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],3.5985,0.82286931806,2.38922606067641 +30825,"Fc1ccc(-c2cc(-c3nnc4sc(-c5ccccc5)nn34)[nH]n2)cc1 +",[F][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][NH1][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],4.049,0.506402748288,2.38312199695617 +132018,"Cc1cccn2cc(CC(=O)N3CCC[C@@H](n4cc[nH+]c4C)C3)nc12 +",[C][C][=C][C][=C][N][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],1.97294,0.73702957525,3.80945623017292 +202922,"COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][C],3.86692,0.743589768868,1.96159021262761 +85096,"O=C(NCCO)c1ccc(Oc2nnc(-c3ccccc3)s2)cc1 +",[O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][C],2.7195,0.716593141878,2.10322269409991 +229046,"CCSc1sccc1[C@@H]1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)C[C@@H](c1ccccc1)C2 +",[C][C][S][C][S][C][=C][C][=Ring1][Branch1][C@@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],5.95358,0.445462874412,3.70525322219184 +13141,"CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1 +",[C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P],2.2061,0.797589220997,1.83180004137653 +235817,"C[C@@H](CC(=O)NC[C@@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1cccc(F)c1 +",[C][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][C][O][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.6538,0.699126049046,4.27595276104853 +148132,"Cc1cc(=O)oc2cc(OCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)ccc12 +",[C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][Branch2],1.24682,0.694461247565,2.24116526708524 +186448,"COc1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(C)(=O)=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1],-0.7455,0.734918170818,3.20036776902498 +110056,"Cc1ccc(C)c(CC(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=C][=C][Ring2][Ring1][=Branch2],4.07528,0.725750014247,2.24358712908431 +196475,"CCNC(=O)NC(=O)[C@H](C)Nc1ccc2c(c1)CCN2C(C)=O +",[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O],1.2417,0.788152337217,2.71166701971737 +163445,"COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@H]3O[C@@H](C)[C@@H](O)[C@](C)(O)[C@H]3O)ccc(O)c12 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][Ring1][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][C][Branch1][C][O][=C][Ring2][Ring2][C][Ring2][Ring1][C],3.06322,0.245983535249,4.32586716101491 +1222,"c1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1 +",[C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][S][C][=N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][Ring1][P][C][=C][Ring2][Ring1][#Branch2],4.8731,0.539463574075,2.22747741845774 +225430,"COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccn(-c2cccc(F)c2)n1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N],3.0009,0.662630231938,2.27019009770216 +28110,"O=Cc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1O +",[O][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring1][C][O],2.7639,0.842046160895,2.00661337271378 +72762,"Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch2],3.81472,0.861516026943,2.47916992133251 +128940,"O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NCc1ccco1 +",[O][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],0.1424,0.620873939208,2.3122490320832 +67848,"CC(C)[C@@H]([NH3+])[C@H](C)c1ccc(F)cc1 +",[C][C][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.1957,0.769526394778,3.46774244773641 +235245,"CCc1nnc(NC(=O)c2nn(C)c3c2CS(=O)(=O)CC3)s1 +",[C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][S][Ring2][Ring1][Ring2],0.5572,0.890787959136,2.93674454255876 +16313,"CC(=O)c1ccc(N2CCN(CC(=O)N3CCNC3=O)CC2)c(F)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1],0.7021,0.825465153278,2.27123101639642 +100255,"C[C@H](Cc1nnc(SCC(=O)c2ccc(F)cc2)o1)c1ccccc1 +",[C][C@H1][Branch2][Ring1][=N][C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],4.5299,0.439607167941,2.58205238401908 +195095,"CCOc1ccccc1C(=O)N(C)[C@@H](C)c1ccccc1F +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.0576,0.802785545963,2.32402794134697 +81389,"CNC(=O)c1ccc(CS(=O)(=O)c2nccn2-c2cccc(Cl)c2)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1],2.8592,0.721673242125,2.30335699209801 +94403,"Cc1cc(C(=O)c2ccccc2Cl)c(F)cc1F +",[C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][F][C][=C][Ring1][S][F],4.15762,0.717342068775,1.85968167402959 +106708,"CC(C)CCCNC(=O)C(=O)Nc1ccc(N(C)C)nc1 +",[C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2],1.6385,0.622479456143,2.20149463257792 +111278,"Cc1cc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c(C)o1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring1],4.00428,0.883853330526,2.41409322528516 +195778,"CC(C)c1ccc(C(=O)/N=C2/N=N[C@@H](c3ccco3)S2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][/N][=C][/N][=N][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1],4.797,0.781315161841,3.53410774678743 +89297,"C#C[C@H](C)OC(=O)[C@H](C)c1ccc(OC)c(OC)c1 +",[C][#C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2],2.3722,0.603824785375,3.06267656318161 +196548,"CC(=O)Nc1ccccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N],2.0699,0.855642780121,2.03051677102883 +140912,"OCCN1CC[NH+](C2CCN(C3CCCCCC3)CC2)CC1 +",[O][C][C][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1],0.3664,0.752034724797,3.58454797257137 +41316,"CCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1[N+](=O)[O-] +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1],3.73714,0.457553351748,2.0232773767876 +133539,"CN([C@@H]1CC[NH2+]C1)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 +",[C][N][Branch1][Branch2][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],-0.3903,0.780541016987,4.97447075968582 +76411,"Cc1cc(C)nc(N/C(=N/C(=O)c2cccs2)[N-]CCc2c[nH]c3ccccc23)n1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][P][N][/C][=Branch1][=N][=N][/C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N-1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=N],4.86094,0.342276901605,3.28947933777798 +26925,"Cc1cccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(C(F)(F)F)cc3)C2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][O][O][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][P][=O][=C][Ring2][Ring1][=N],3.22072,0.690284670853,3.04267982257517 +5562,"CC[C@@H](NC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1)c1ccc(C)c(F)c1 +",[C][C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2],4.41714,0.782380728988,2.59567413286275 +40363,"CCOC(OCC)[C@@H](O)[C@H]1CCCC[C@@H]1CC +",[C][C][O][C][Branch1][Ring2][O][C][C][C@@H1][Branch1][C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C],2.9628,0.693058441624,3.76748090698533 +88361,"[NH3+]C[C@@H]1CN(C(=O)N2CCCCC2)CCO1 +",[NH3+1][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][=C],-0.465,0.685190625906,3.35754786733792 +156859,"C[C@H](Oc1ccc(/C=C\C(=O)c2ccccc2)cc1)C(=O)[O-] +",[C][C@H1][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][/C][=C][\C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O-1],2.0999,0.606855061745,2.66191352488031 +192683,"CCc1nc2n(n1)CCC[C@H]2NC(=O)c1cc(S(N)(=O)=O)ccc1F +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][F],0.8919,0.844182182875,3.09109276863446 +231970,"O=C1[C@@H]2CN[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1C1CCCCC1 +",[O][=C][C@@H1][C][N][C@@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][C][Ring1][=Branch1],1.3711,0.765863334207,4.0804585258578 +108483,"O=C(COc1ccc2ccccc2c1Br)NC[C@H]1CCCO1 +",[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Br][N][C][C@H1][C][C][C][O][Ring1][Branch1],3.2763,0.871128375575,2.46176897618304 +86893,"CC(C)C[C@H](C)N(c1ccc2[nH]ccc2c1)S(=O)(=O)Cc1cccc(C#N)c1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],4.81058,0.596121316833,3.18454434339267 +72335,"Cc1c(C(=O)OCC(=O)c2cccc(Cl)c2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],3.59632,0.351899600536,1.94852219055625 +1100,"Cc1cccc(O[C@H](C)C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2],1.45572,0.922569990047,3.12709086380919 +81946,"O=C(NCC[C@@H]1CCCO1)c1cc2c([nH]c1=O)CCC2 +",[O][=C][Branch1][O][N][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2],1.1625,0.877564653389,2.88891754005085 +148136,"CCC[C@H]1NC(=O)N(Cc2c(F)cccc2Br)C1=O +",[C][C][C][C@H1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][Ring1][#C][=O],2.8087,0.858261966235,2.87158574225453 +44103,"Nc1ccnc(CN(Cc2ccncc2)C2CC2)n1 +",[N][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][C],1.6184,0.886514844994,2.50055607639165 +3929,"CCOC(=O)CNC(=O)c1cc(C)n(Cc2ccccc2)c1C +",[C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C],2.44614,0.83291708039,1.88231597489691 +103088,"COc1ccc(C(=O)N2CCc3ccc(CNC(=O)Nc4ccc(F)cc4)cc32)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N],4.3589,0.618485625537,2.03148175027482 +37919,"N#Cc1cccc(CS(=O)(=O)NCCNC(=O)c2cccnc2)c1 +",[N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],0.80268,0.733450032776,2.21250701213481 +146937,"O=C(NCCNC(=O)c1ccc(F)cc1)c1ccccc1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],1.9855,0.830153792394,1.47233977427832 +20552,"CC[NH2+]C[C@@]1(c2ccc(C)c(C)c2)CCC[C@H]1C +",[C][C][NH2+1][C][C@@][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][C@H1][Ring1][=N][C],2.94454,0.833292790592,4.10212239406529 +112276,"CC[NH2+][C@H](Cc1ccc(CC)cc1)c1cncc(Br)c1 +",[C][C][NH2+1][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.2736,0.848770682186,3.47727554647274 +199634,"Cc1cc(C)c([C@H](C)[NH2+][C@H]2CCO[C@]3(CCSC3)C2)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][NH2+1][C@H1][C][C][O][C@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],3.29096,0.908754049736,5.15829063446096 +217816,"O=C(C[S@](=O)C/C=C/c1ccccc1)NNC(=O)c1ccc(F)cc1 +",[O][=C][Branch1][P][C][S@][=Branch1][C][=O][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.0488,0.778024771402,2.85811010341236 +60607,"C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2)C(=O)NC(N)=O +",[C][C@H1][Branch2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],4.1152,0.559839294701,2.87692789023837 +94194,"CC(C)c1ccc(Cn2c(CNC(=O)[C@@H]3CCCO3)nc3ccccc32)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2],4.0032,0.681304258308,2.60776531643672 +158885,"O=S(=O)(N[C@H]1CCCC[C@H]1N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][N][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.8093,0.789659182844,4.03326211498745 +90526,"C=CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +",[C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][N][=N][Ring2][Ring1][Ring1],1.1507,0.706234580241,2.93441597489691 +117686,"O=C1C[C@H](c2cc3c(cc2Br)OCO3)c2ccc3ccccc3c2N1 +",[O][=C][C][C@H1][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch2],4.8051,0.614481480818,2.93217938612656 +248300,"C[C@@H](NC(=O)CC[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)c1ccc2c(c1)OCCO2 +",[C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C@H1][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.6793,0.688453668143,3.13203453181564 +97313,"CCn1cc(CN(C)C(=O)CCn2cc(C(=O)[O-])cn2)c(C)n1 +",[C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1],-0.17988,0.728292283857,2.98032658616065 +210983,"Cc1cc(C)n(-c2cccc(CC[NH3+])c2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][C][C][NH3+1][=C][Ring1][=Branch2][N][=Ring1][#C],1.27354,0.834437783369,2.70908078304064 +21075,"O=Cc1ccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1 +",[O][=C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring1][P][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch2],2.4546,0.421875983296,2.41922056241414 +172189,"C[C@H]1C[C@H](OCCOCCS)CC[C@H]1C +",[C][C@H1][C][C@H1][Branch1][Branch2][O][C][C][O][C][C][S][C][C][C@H1][Ring1][=N][C],2.7741,0.557326053607,3.63485464525802 +79850,"CCCS(=O)(=O)c1nc2ncc(Cl)cc2s1 +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.5284,0.862884918032,2.80517190192176 +183837,"CC[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1F +",[C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F],3.6204,0.815207513,2.6035689375208 +45209,"CC[C@H](C)c1ccc(O[C@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](O)[C@H]2NC(C)=O)cc1 +",[C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C@H1][O][C@H1][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Ring1][N][C@@H1][Branch1][C][O][C@H1][Ring1][P][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][N],3.2836,0.703478253531,3.93105692303229 +172191,"O=C(/C=C/c1ccc2ncccc2c1)c1cccc(Br)c1 +",[O][=C][Branch1][P][/C][=C][/C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.8934,0.480833933225,1.99935181715348 +18662,"CCC(CC)(NC(=O)C[C@@H]1CCC[NH2+]C1)C(=O)[O-] +",[C][C][C][Branch1][Ring1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],-1.2252,0.658308691481,4.74656998827705 +25257,"COc1cc(CNC(=O)Nc2ccc(F)cc2Cl)ccc1OCCO +",[C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][O],3.1805,0.690775216288,1.94422442298983 +108112,"CC(C)c1nccc(N(Cc2ccccc2)[C@H](C)CCO)n1 +",[C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][O][=N][Ring2][Ring1][Ring1],3.3775,0.834814463308,2.99091377301927 +90289,"C[NH2+]C1(CCNCc2sccc2C)CCCCC1 +",[C][NH2+1][C][Branch1][=N][C][C][N][C][C][S][C][=C][C][=Ring1][Branch1][C][C][C][C][C][C][Ring1][S],2.43232,0.761452359686,3.54518702362505 +239368,"CNC(=O)c1ccc(Cl)c(NC(=O)[C@@H](C[NH3+])CC(C)C)c1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][NH3+1][C][C][Branch1][C][C][C][=C][Ring1][P],1.5423,0.750928352763,3.04732114190098 +203759,"CC[C@@H](/C([O-])=N/S(=O)(=O)c1cccc(OC)c1)c1ccccc1 +",[C][C][C@@H1][Branch2][Ring1][=Branch2][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.3365,0.601328647125,2.9556226515855 +178471,"CCN(Cc1ccccn1)C(=O)C1CCC(C(=O)[O-])CC1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],0.9864,0.821412367228,2.62134740139697 +59377,"O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N/N=C\c1cccc(O)c1 +",[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][/N][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],2.1749,0.560178868315,3.59322426469815 +164953,"Cc1c([C@@H]2CCCN2Cc2c(F)cccc2Br)cnn1C +",[C][C][=C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][=N][N][Ring2][Ring1][Ring1][C],3.96722,0.804864894614,2.97206742146887 +219194,"COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)C(C)C)o2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1],2.998,0.775799875709,2.53378659389319 +157229,"CC(C)COc1ccc(COC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 +",[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][O][C][C@H1][O][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch2],3.6345,0.647418878811,3.88039609370895 +182705,"O=C1NC(=O)C2(CC(C(=O)N3CCN(Cc4cccc(F)c4)CC3)C2)N1 +",[O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring2][N][Ring2][Ring1][=Branch2],0.4581,0.783532118982,2.90375068472443 +138446,"Cc1oc(C(=O)N(C)c2cccc(C(C)C)c2)cc1S(=O)(=O)N(C)C +",[C][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][=C][C][=Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],3.23832,0.803569066316,2.46738270470811 +64707,"Cc1nc(-c2ccc(S(=O)(=O)N[C@H](C)C[NH+]3C[C@@H](C)C[C@@H](C)C3)cc2)co1 +",[C][C][=N][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][NH1+1][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][=C][O][Ring2][Ring1][#Branch2],1.87762,0.791954476523,4.54481919861097 +2472,"Cn1nc(C(=O)NCc2ccco2)cc1NC(=O)Cc1ccccc1 +",[C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1243,0.723115018968,2.12526085156126 +40288,"NC(=O)NC(=O)OCCCN1CCc2ccc(Br)cc21 +",[N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2],2.0066,0.824194171073,2.4117987624244 +237800,"CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(F)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.3965,0.77509878266,2.87711528656885 +101106,"CC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Cl)cc2)n1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=N],2.6261,0.639165136516,2.56349397839938 +120090,"O=C1NC2(CCCCCC2)C(=O)N1Cc1c(Cl)cccc1Cl +",[O][=C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.1382,0.790726081178,2.67030384746096 +33264,"CSc1ccc(CN(C)C(=O)C(=O)Nc2ccccc2F)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1],3.1447,0.681698900309,2.06879121528153 +141652,"CNc1ccc([N+](=O)[O-])cc1C(=O)NCCNC(=O)c1ccc(O)cc1 +",[C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.5019,0.339893833727,2.06190641254058 +164712,"Cc1ccc(NC(=O)[C@@H]2N=NC3=C2CCc2ccccc23)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][N][=N][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][C],4.43384,0.837123178729,3.07944891838764 +88806,"C[NH+]1CCC(CN(CCc2ccccc2)C(=O)[C@@H]2CC=CCC2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],2.3387,0.790377986882,3.79798507632677 +171459,"CCc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](c1ncccc1C)C(C)C +",[C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C],3.07532,0.851722144093,3.61548020463925 +183579,"Cc1nnc2n1CCC[C@H]2NC(=O)c1ncoc1-c1cccs1 +",[C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1],2.56792,0.796160624045,3.32471241909411 +208382,"C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC[C@H](C)CC2)cc1 +",[C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],2.1895,0.651622314196,2.55755166973336 +38784,"CCc1nc(C(=O)NC2C[C@@H]3CCC[C@H](C2)[NH+]3C)n[nH]1 +",[C][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][=N][NH1][Ring2][Ring1][C],-0.3049,0.73509696091,5.74266887473169 +190350,"O=C(Nc1ccccc1C(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C1=CSCCO1 +",[O][=C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][#Branch2][C][=C][S][C][C][O][Ring1][=Branch1],0.5679,0.622345678071,3.4934936613854 +51151,"COc1ccc(N(C)C(=O)c2cc3ccc(C)cc3[nH]2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C],3.77012,0.771093910019,2.15579904968462 +42310,"CCCC(CCC)C(=O)Nc1ccc2c(c1)C(=O)NCC2 +",[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2],3.1274,0.833463262064,2.33332862695107 +236048,"CC(C)COc1ccc(NC(=O)C(=O)N[C@@H]2CC=CCC2)cc1Cl +",[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Cl],3.5382,0.615337821138,2.81023047881294 +155886,"CC(C)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],1.6626,0.643219415178,2.51314415893304 +78035,"O=C(Nc1ccn(Cc2cccc3cccnc23)n1)[C@@H]1CCCO1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][=Ring1][S][C@@H1][C][C][C][O][Ring1][Branch1],2.5971,0.799287634141,2.78356209376095 +13861,"CC[C@@H](C)NC(=O)[C@H](C)NC(=O)Nc1cnn(CC(F)F)c1 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2],1.5729,0.719571416838,3.19959190022754 +88193,"C[NH2+]Cc1cncc(N2CCC[C@H]3CCC[C@@H]32)n1 +",[C][NH2+1][C][C][=C][N][=C][C][Branch1][=C][N][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][=N][Ring1][#C],0.9387,0.877129567976,4.12293948550216 +179612,"COc1ccc([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3Oc3ncn4nc(C)nc4c32)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=N][C@@H1][C][C][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][=N][O][C][N][=C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C],4.87474,0.359700132029,3.27125326611505 +148329,"COc1ccccc1C(=O)NNC(=O)[C@@H]1CC=CCC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1],1.8125,0.656797404389,2.55246906873995 +186319,"Cc1[nH]ncc1CCCNc1ncnc2cc(F)c(F)cc12 +",[C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][Branch2],2.98422,0.704015489516,2.48669918136258 +8795,"C=CCNC(=O)[C@H](C)SCc1ccc(-n2cccn2)cc1 +",[C][=C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O],2.7962,0.795020191752,2.77447130673614 +133324,"COCc1ccc(C(=O)NC(c2cccs2)c2cccs2)cc1 +",[C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2],4.4754,0.685603969747,2.11886101292791 +39120,"Cc1ccc(OCC(=O)N(C)Cc2nc(-c3ccccc3)no2)c(Br)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch2],3.84492,0.591661695617,2.11936836680254 +6353,"CCCS(=O)(=O)[N-]c1ccc2c[nH]nc2c1 +",[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2],2.3079,0.888757197745,4.09420385996372 +314,"O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F +",[O][=C][Branch2][Ring1][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][Branch1][=Branch1][N][Ring1][=C][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F],4.6866,0.600855370373,2.69157375421626 +152047,"Cc1nc(C)c([C@H](C)NC(=O)c2sc3nc(C(F)(F)F)ccc3c2C)s1 +",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][S][Ring2][Ring1][=Branch2],5.18786,0.634604459492,3.12710838455884 +134905,"O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cc(Cl)ccc1OC[C@H]1CCCO1 +",[O][=C][Branch2][Ring1][Branch1][/C][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][C][O][Ring1][Branch1],4.6765,0.606614037726,2.7780806206756 +35648,"CC(C)([C@@H]([NH3+])CC1CC1)[NH+]1CCCCC1 +",[C][C][Branch1][C][C][Branch1][O][C@@H1][Branch1][C][NH3+1][C][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][C][Ring1][=Branch1],0.2444,0.68553055213,5.1955982910366 +215873,"CC(=O)C1=C(C)C(C(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2C)=N[C@H]1C +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C@H1][Ring2][Ring1][=N][C],4.70092,0.435820070632,3.42039445076564 +80261,"Cc1ccc(S(=O)(=O)CCCn2c3c(sc2=O)C[C@H](C)CC3)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=C][Branch1][=Branch1][S][C][Ring1][Branch1][=O][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1],3.20702,0.805123036014,2.99134643748113 +170515,"Cc1cc(C)c2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(CCCO)C3=O +",[C][C][=C][C][Branch1][C][C][=C][O][C][=C][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][O][C][Ring2][Ring1][Ring2][=O],4.09994,0.635999683185,2.88441653274178 +234430,"O=c1n(Cc2cccc(F)c2)nc2nc(N3CCCC3)ccn12 +",[O][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][N][Ring2][Ring1][=Branch1][Ring1][O],1.6786,0.744088577531,2.44111887745145 +73623,"CC(C)[C@](C)(C#N)NC(=O)CNc1cc2c(cc1Cl)OCCCO2 +",[C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][C][O][Ring1][#Branch2],2.96768,0.843418805283,3.01976944134294 +85274,"CC[NH+](CCC#N)CC[C@H]1CCCC1=O +",[C][C][NH1+1][Branch1][Branch1][C][C][C][#N][C][C][C@H1][C][C][C][C][Ring1][Branch1][=O],0.56418,0.708048310082,4.9021196912729 +36321,"COc1cccc(C(=O)N2[C@H](C)CCC[C@H]2C)c1 +",[C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][Ring1][S],3.0983,0.793291301438,2.58636731714222 +213238,"CC[C@@H](NC(=O)C(=O)Nc1ccc(OC)cc1)c1c(C)nn(C)c1C +",[C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],2.25154,0.816709507067,2.70965905822722 +223402,"Cc1ccc(S(=O)(=O)N2CCN(Cc3nonc3C)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=N][O][N][=C][Ring1][Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],1.19294,0.844657130351,2.17859847119869 +203724,"CCCn1c2ccccc2c2nnc(S[C@H](C)C(=O)N[C@@H](C)CC)nc21 +",[C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][P][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][=C][Ring1][S][Ring2][Ring1][#Branch1],3.7848,0.620717616232,3.13482519937055 +66770,"Cc1ccc(CN2CCN(/N=C\c3ccccc3F)CC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][/N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.59424,0.780104573007,2.21719534579604 +112925,"C[C@@H]1OCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1 +",[C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C],2.5483,0.845829451026,3.06161417299988 +48514,"Cc1nn(Cc2csc(C=O)c2)c(C)c1[N+](=O)[O-] +",[C][C][=N][N][Branch1][=N][C][C][=C][S][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],2.33044,0.483194378096,2.74666911515989 +158394,"Cc1ccc(Cl)cc1NC(=O)[C@H](C)S(=O)(=O)c1cccc[n+]1[O-] +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1],2.08272,0.6748056551,2.98299197540684 +95943,"CC1(C)C[NH2+]CCN1C(=O)N1CCOCC1 +",[C][C][Branch1][C][C][C][NH2+1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],-0.9038,0.612079669765,3.77340693688679 +102368,"C[C@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1 +",[C][C@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],5.0448,0.54363243986,2.4722006206756 +207011,"Cc1ccc([C@@H]2CSCCN2C(=O)CNC(=O)c2ccoc2C)o1 +",[C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][C][S][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][O][Ring2][Ring1][#Branch1],2.53594,0.917256887957,3.18498429119897 +74325,"Brc1cnc(Sc2nc(Cc3cccs3)n[nH]2)nc1 +",[Br][C][=C][N][=C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][O][N][=C][Ring2][Ring1][C],3.1607,0.719075225719,3.0537415259421 +146422,"COc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C],4.2158,0.856807583686,2.22154746528153 +157564,"CC[NH2+][C@@]1(CO)CC[C@@H](Oc2ccccc2F)C1 +",[C][C][NH2+1][C@@][Branch1][Ring1][C][O][C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C],1.0714,0.836518397937,4.16028829451778 +152572,"Cc1ccc(/[NH+]=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][/NH1+1][=C][\O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2],2.46862,0.510567509701,3.20947211568418 +228875,"C[C@H]1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C[C@H](C)O1 +",[C][C@H1][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch1],3.6713,0.828514178503,2.92779787391435 +163091,"CSc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 +",[C][S][C][=C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],3.9239,0.515249734181,2.2679477400598 +221993,"O=C(c1cn[nH]c1-c1cccc(Br)c1)N1CCC([NH+]2CCCCC2)CC1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N],2.5126,0.804120809122,3.54764507650819 +132860,"CCC(CC)(C(=O)c1cscc1Br)[NH+](C)C +",[C][C][C][Branch1][Ring1][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][Br][NH1+1][Branch1][C][C][C],2.3966,0.829239984671,4.29371660721646 +39778,"CC(=O)c1ccccc1C(=O)NCc1ccnc(OCC(F)F)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O],2.8581,0.784884004293,2.27173888894983 +196251,"Cc1cc(N(C)C)ccc1NC(=O)C[C@H]1SC(N)=NC1=O +",[C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C@H1][S][C][Branch1][C][N][=N][C][Ring1][=Branch1][=O],1.34632,0.885963994506,2.83598636746489 +217937,"CC(C)(C)c1csc(C[C@@]2(C(=O)[O-])C[C@H]3CC[C@@H]2C3)n1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring2][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][C][C][C@@H1][Ring1][=Branch2][C][Ring1][Branch1][=N][Ring1][S],2.5394,0.858473850568,5.01521430390493 +28919,"O=C(C[C@H]1CCCCC[NH2+]1)c1ccc2ccccc2c1 +",[O][=C][Branch1][O][C][C@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],2.9186,0.845849339966,3.42440608925734 +115084,"Cc1ccc(NC(=O)[C@H]2[C@@H](c3ccccn3)n3ncnc3N[C@@H]2C)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][C@@H1][Ring1][#C][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],2.94824,0.741315816354,3.80589793784257 +159739,"Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc(C)no3)sc2c1 +",[C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],1.69244,0.770459191316,3.28406219549404 +152198,"CC1=C(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)[C@H](C)N(C)N1 +",[C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][Ring1][#C][C@H1][Branch1][C][C][N][Branch1][C][C][N][Ring2][Ring1][O],4.145,0.491961974791,3.67689773096663 +202014,"COc1ccccc1CC1CC[NH+](Cc2ccc([S@](C)=O)cc2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][S],2.4702,0.859351106629,3.86458123017292 +23718,"CC(C)NC(=O)[C@]12CC[C@](C)(/C(=N/O)C1=O)C2(C)C +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@][C][C][C@][Branch1][C][C][Branch1][#Branch2][/C][=Branch1][Ring1][=N][/O][C][Ring1][=Branch2][=O][C][Ring1][O][Branch1][C][C][C],1.7366,0.457163911566,4.49078566774035 +245123,"CCCC[C@@H](COC)NC(=O)Nc1ccc2c(c1)oc(=O)n2C +",[C][C][C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C],2.4582,0.819622162255,2.83123226697012 +29299,"Fc1cc(Cl)cnc1N1CCC2(CC1)OCCO2 +",[F][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.2174,0.787251747259,3.06999926614204 +90236,"Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)[C@@H](C#N)c1ccc(F)cn1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1],4.2963,0.754105709119,3.35060374271156 +242333,"COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(C)=O)[C@@H]2C1=O +",[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O],2.7078,0.412251074311,3.77220491175315 +225510,"CCC[NH2+]C/C(=C\c1cccc(C)c1C)C(C)C +",[C][C][C][NH2+1][C][/C][=Branch1][=C][=C][\C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C],3.31624,0.728457216039,3.60396079490871 +83597,"COCCS(=O)(=O)NC[C@@H](O)c1c(Cl)cccc1Cl +",[C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],1.5926,0.80410412353,2.8797103854846 +245472,"COC[C@H](O)C[NH+]1CCC(NC(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1 +",[C][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Ring1],0.0326,0.475368860108,4.02690413987192 +89943,"O=C(NCCc1cccs1)C1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1 +",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2],4.4609,0.506672929668,2.29185644564123 +16423,"COc1cc(CN2CC[NH+]([C@H]3CCC[C@H](C)C3)CC2)cc(OC)c1O +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][NH1+1][Branch1][N][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O],1.6886,0.856075295152,4.14009583371914 +167196,"C[C@@H]1Oc2ccc(NC(=O)N3CCCC3(C)C)cc2NC1=O +",[C][C@@H1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][S][N][C][Ring2][Ring1][Ring2][=O],2.8123,0.832325113733,3.03150511663071 +145815,"CC[C@H]1C(=O)NCCN1C(=O)CCCCOc1cc(C)ccc1C +",[C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C],2.58954,0.778909625173,2.69150487605748 +805,"Cc1ccc(C(=O)Cc2cccc(O)c2)cc1 +",[C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][S],3.12602,0.805523800555,1.61774735107133 +3273,"C[C@H]1CCCCN1C(=O)CSc1ccc(N)cc1 +",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],2.7619,0.670512198377,2.47836736568955 +95611,"C=COCCC[NH2+]Cc1ccc(Br)c(C)c1 +",[C][=C][O][C][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2],2.37112,0.604252302675,3.73845001380987 +236772,"CC[NH+](CC(=O)NCCC#N)Cc1ccc(Br)s1 +",[C][C][NH1+1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][#N][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1],0.94528,0.741777849527,4.2584077276805 +177053,"C/[NH+]=C(/NC[C@@H](C)c1cccs1)N[C@H]1[C@@H]2CCO[C@@H]2C1(C)C +",[C][/NH1+1][=C][Branch1][=C][/N][C][C@@H1][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C],0.9107,0.578981590656,4.82059770562224 +206769,"Cc1cc(C)nc(NNC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#C][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=N][Ring2][Ring1][O],3.46054,0.523091559451,2.27967763013275 +228942,"O=C(c1ccc(-n2ccnc2)nc1)N1CCCC[C@H]1CCc1ccccc1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8948,0.670697433366,2.68789153275738 +72177,"C=C(C)CSc1nnc(-c2ccoc2C)n1C +",[C][=C][Branch1][C][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C][N][Ring1][O][C],3.05172,0.609692542714,2.54121780933646 +82612,"CCSCC[C@@H](C)N(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1 +",[C][C][S][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2],2.7807,0.359653150459,3.01989092212076 +182966,"C[C@H]1C[C@H]([NH+](C)Cc2ccc(N3CCCCCC3)cc2)CCN1C +",[C][C@H1][C][C@H1][Branch2][Ring1][=Branch2][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][C][N][Ring2][Ring1][=Branch1][C],2.5644,0.907790528316,4.05207038395583 +31229,"COCc1cc(NC(=O)N(C[C@H]2CCOC2)C2CC2)ncn1 +",[C][O][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring2][Ring1][Ring1],1.6558,0.871835167361,3.16205060393029 +82992,"COc1ccc(NC(=O)[C@H]2CCO[C@H]2C)c(C)c1 +",[C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring1][S],2.36712,0.894918669568,2.88556054791145 +247087,"CCOCc1ccc(NC(=O)COc2ccc(F)cc2)cc1 +",[C][C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.3797,0.836208222309,1.62175192861533 +105731,"CCSC1=C(C#N)[C@@H](CC(C)C)C2=C([O-])CCCC2=N1 +",[C][C][S][C][=C][Branch1][Ring1][C][#N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][O-1][C][C][C][C][Ring1][#Branch1][=N][Ring1][P],3.38988,0.781070095764,4.22865914603108 +59610,"Cc1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(C)n1C1CC1 +",[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C][C][C][Ring1][Ring1],3.20644,0.884283922287,2.12173343956761 +6417,"CCOc1ccc([C@H](CC[C@@H]2CCCCO2)[NH2+]C)c(Br)c1 +",[C][C][O][C][=C][C][=C][Branch1][S][C@H1][Branch1][O][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][NH2+1][C][C][Branch1][C][Br][=C][Ring2][Ring1][C],3.4314,0.794708972627,3.80533305004401 +188074,"CSc1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2],4.8638,0.626494175249,2.35966721338358 +27788,"COCC(=O)N1CCc2sccc2[C@H]1C(=O)OC +",[C][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][C],0.9933,0.778886121467,2.95609388152666 +50705,"CC(=O)c1ccc(NC(=O)Cc2c(C)nc3nc(-c4ccccc4Cl)nn3c2C)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][N][C][=Ring1][P][C][C][=C][Ring2][Ring1][N],4.44534,0.449368799983,2.29759760280664 +91092,"CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1C +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C],2.45682,0.801853095307,1.93460553481918 +29056,"O=C(c1nccn2ccnc12)N1CCC[C@@H]1c1nc2ccccc2s1 +",[O][=C][Branch1][=C][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.3163,0.546953497867,3.01193518027688 +110868,"Cc1cc(C)c2cc(C(=O)NC[C@@H](C)C[C@@H](C)O)[nH]c2c1 +",[C][C][=C][C][Branch1][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring2],2.92154,0.78484750556,3.1276835763598 +229914,"CNC(=O)C[NH2+]C[C@H]1CCCN(S(C)(=O)=O)C1 +",[C][N][C][=Branch1][C][=O][C][NH2+1][C][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],-2.0326,0.637684224753,3.95399272968299 +126967,"O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@@H](O)C2CC2)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][P],1.0341,0.585110992984,2.63770348169541 +133327,"CS(=O)(=O)[C@H]1CC[C@H](OC(=O)c2sccc2SC(F)F)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][Branch1][C][F][F][C][Ring1][P],3.1853,0.590204666064,3.80169491239219 +142171,"Cc1cc(C)n2nc(C(=O)NCc3nccc4ccccc34)nc2n1 +",[C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2],2.21934,0.623294197346,2.43671277463818 +28434,"CCC1(CC)CCN(c2nc(C)c(C(C)=O)s2)C1 +",[C][C][C][Branch1][Ring1][C][C][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][Ring1][S],3.67062,0.758536421423,2.75366566147072 +31817,"COc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],1.2369,0.838382195096,2.80215676003397 +8329,"Cn1c(=O)c2c(ncn2CCOc2cccc(C#N)c2)n(C)c1=O +",[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O],0.38438,0.706280852313,2.36511363062607 +181663,"O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(F)cc1F +",[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.9925,0.56510591479,1.95147737884207 +151871,"CCC(=O)N(C1CC1)[C@H]1NN=C(S[C@@H]2C(=O)[NH+]=c3ccccc3=C2C)S1 +",[C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][N][N][=C][Branch2][Ring1][Ring2][S][C@@H1][C][=Branch1][C][=O][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][C][S][Ring2][Ring1][C],-0.5086,0.754479218794,5.01512530474463 +95154,"CCN(C1CC[NH+](Cc2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O +",[C][C][N][Branch2][Ring2][Ring1][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O],1.6733,0.792862488145,3.73939704559111 +2848,"CC(C)C(=O)NCC[NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH2+1][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1],-0.3934,0.562660978154,5.14680348198977 +237899,"O=C(CSc1nc2cc(Cl)ccc2o1)Nc1cc(F)ccc1F +",[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],4.4902,0.670723527222,2.09479515758922 +202021,"CSc1ccc(Cl)cc1NC(=O)NCCc1cccc(F)c1 +",[C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.5652,0.749713106505,1.98659506934556 +130062,"Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C],1.25712,0.79317224817,1.9499322526682 +242178,"O=C(OCCO)N1CCN(C[C@@H]2CCCO2)CC1 +",[O][=C][Branch1][Branch1][O][C][C][O][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N],-0.0881,0.786788180586,2.60953743182251 +20263,"C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)c2ccccc2C1=O +",[C][C@@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.0881,0.81869186243,2.61982788569132 +56708,"Cc1ccc(N(CCC#N)C(=O)COc2ccc(F)cc2F)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][#Branch1][C],3.90732,0.771918771704,2.21425458065825 +72494,"Cc1cc(CC(=O)NCC2([NH2+][C@@H](C)c3ccccc3)CCCC2)no1 +",[C][C][=C][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=C][=N][O][Ring2][Ring1][Branch2],2.27912,0.812323313669,3.68426776863446 +149872,"Cc1ccsc1[C@H](C)[C@H](C)[NH2+]C(C)C +",[C][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C][Branch1][C][C][C],2.52032,0.788471887348,4.42976199035595 +29178,"COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][C@H1][Branch1][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][=C][Ring2][Ring1][#C],2.9358,0.4680371124,2.94886179225856 +122305,"N#C[C@H](NC(=O)C[C@H](O)c1ccccc1)c1cccc(Cl)c1 +",[N][#C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.14458,0.877965671916,2.88063938729488 +60231,"CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCCCC(C)C +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C],3.8931,0.74670020214,2.84884678191282 +78989,"CNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 +",[C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.20088,0.552595866316,2.22661067712274 +169655,"C[C@]1(CNC(=O)N2CCC(OCc3ccccc3F)CC2)CCCS1 +",[C][C@][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][C][C][S][Ring2][Ring1][Branch2],3.802,0.835511897215,3.24380046094216 +201919,"CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2cc(C)ccc21 +",[C][C][N+1][=C][Branch1][S][/C][=C][\S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1],4.99612,0.584110928075,2.73488497790306 +19787,"Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)N(C)S(=O)(=O)N1 +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][=Branch1],1.96562,0.780996438648,3.68021624462419 +246307,"CC(C)N(C(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl)C(C)C +",[C][C][Branch1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][=Branch2][Cl][C][Branch1][C][C][C],3.4262,0.60984361187,2.63254316280434 +80279,"CC(C)[NH+](C)Cc1ccccc1C/[NH+]=C(/N)N[C@@H]1CCOc2ccccc21 +",[C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][/NH1+1][=C][Branch1][C][/N][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],0.1184,0.444025726832,4.46224729954177 +218273,"CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O +",[C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][S][=C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][P][=O],3.2393,0.562970942133,2.84634494254751 +196233,"CC(=O)NCCNc1cc(C)[nH+]c(N2CCCCC2)n1 +",[C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][C][C][=NH1+1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N],0.74242,0.792685786624,3.31280000591775 +211475,"Cc1nccn1-c1cncc(N2CC[C@@H](S(=O)(=O)NC(C)C)C2)n1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=C][C][Branch2][Ring1][#Branch1][N][C][C][C@@H1][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][C],0.87722,0.873538413855,3.39815263725151 +54626,"CCCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21 +",[C][C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][N][O][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],2.0616,0.807289146382,3.6915556983357 +230275,"O=C(NC[C@H](O)c1ccoc1)c1cccc(C(F)(F)F)c1 +",[O][=C][Branch1][=C][N][C][C@H1][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],2.7618,0.907137473763,2.68494350832766 +113626,"Cc1c(C(=O)NC(C(N)=O)C(N)=O)cnn1-c1ccccc1 +",[C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=O][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.75028,0.654648101291,2.25893104949445 +121985,"O=C1NC2(CC[NH2+]CC2)C(=O)N1CCc1cccc(C(F)(F)F)c1 +",[O][=C][N][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],0.8957,0.813912178343,3.68205872221133 +99273,"CCOC1(OCC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=CC(=O)[C@H]12 +",[C][C][O][C][Branch1][Ring2][O][C][C][C@][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C@@][Ring1][O][Branch1][C][Cl][C@H1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C@H1][Ring1][Branch2][Ring1][S],3.3677,0.526526736643,5.41777962473063 +20368,"C[C@@H](NC[C@H](O)c1ccncc1)c1cc(F)c(F)c(F)c1 +",[C][C@@H1][Branch1][#C][N][C][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2],2.8831,0.827377670208,3.0537308749777 +133556,"C[C@H](c1ccc(Cl)cc1Cl)[NH+]1CCC(OCCC[NH3+])CC1 +",[C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][NH1+1][C][C][C][Branch1][=Branch1][O][C][C][C][NH3+1][C][C][Ring1][O],1.7503,0.771194858957,4.59255555706209 +135106,"O=Cc1c(Cl)cccc1Sc1ccncc1 +",[O][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][C][=C][C][=N][C][=C][Ring1][=Branch1],3.6987,0.755733441852,2.38408559909415 +93648,"CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N],4.2068,0.602759611209,2.44962278457956 +108418,"Cc1cccc(NC(=O)[C@H]2CCc3[nH]c[nH+]c3C2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][NH1][C][=NH1+1][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C],1.88082,0.851845876743,3.71560516129702 +109962,"C[C@H](NC(=O)Cc1csc(-c2cccs2)n1)c1ccc2c(c1)NC(=O)CO2 +",[C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],3.6224,0.669006434289,2.94714500908874 +183123,"COc1ccc([C@H]([NH3+])c2n[nH]c(C)n2)cc1OC +",[C][O][C][=C][C][=C][Branch1][#C][C@H1][Branch1][C][NH3+1][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][O][C],0.46162,0.840803674247,3.3546637276805 +142575,"Cc1cc(C)c(/C([O-])=N/S(=O)(=O)C[C@H]2CCCCO2)o1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][O][Ring2][Ring1][Ring1],0.90224,0.617518369134,3.86427369148562 +43815,"CC[NH2+]C(C)(C)C(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F +",[C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F],-1.4646,0.677164105838,4.80819821719099 +184520,"COC(=O)[C@@H]1CCN(C(=O)c2ncoc2-c2ccco2)c2ccccc21 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],3.2417,0.662063288012,3.15348332961379 +136961,"O=C(CCc1ccsc1)OCC(=O)c1ccc[nH]1 +",[O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1],2.4349,0.64281746997,2.40855359167239 +126707,"CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)NCc1nnc3n1CCC3)C2 +",[C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2],2.2383,0.900030469938,4.3494577112883 +78487,"Cc1nc(C(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cs1 +",[C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Ring1][=C][=C][S][Ring2][Ring1][Branch1],2.97772,0.86050433906,2.54709854329097 +40327,"CC(C)(C)Oc1cc(CNC(=O)NC[C@@H](O)C(C)(C)C)ccn1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][C],2.4651,0.776589247911,3.0300140923169 +100253,"CC[C@H]1C(=O)N[C@](C)(CC)C(=O)N1CC(C)(C)S(C)(=O)=O +",[C][C][C@H1][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],0.7153,0.823207282392,3.85749569155344 +158496,"COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][C][NH1][N][=C][Branch1][C][O][C][=Ring1][=Branch1][Ring1][P][=C][Ring2][Ring1][#Branch1][O][C],3.3331,0.753911721691,3.44558410968046 +9182,"O=C(c1scnc1C1CC1)N1CCO[C@@H](c2ccsc2)C1 +",[O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][O][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O],3.2957,0.856237706421,3.35050785150285 +71006,"CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccc(N2CCOC2=O)c1 +",[C][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N],4.7031,0.718931741052,2.24051791297422 +64716,"C[C@H](C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C)c1ccccc1F +",[C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],4.332,0.737893747915,2.71324177962347 +112449,"CC(C)Sc1ccccc1C(=O)N(C)C1CCOCC1 +",[C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1],3.4381,0.779871750024,2.335380355831 +21579,"COc1cc(-c2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1O +",[C][O][C][=C][C][Branch2][Ring2][Ring2][C][=N][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O],3.4823,0.450773968805,2.3406772942354 +159960,"CCC1(CC)CC[NH+]([C@]2(C[NH3+])CCCS[C@H]2C)CC1 +",[C][C][C][Branch1][Ring1][C][C][C][C][NH1+1][Branch1][=C][C@][Branch1][Ring1][C][NH3+1][C][C][C][S][C@H1][Ring1][Branch2][C][C][C][Ring1][P],1.3677,0.812295156581,5.67459796675029 +14196,"CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](CC)c1ccc(C)cc1 +",[C][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],5.07332,0.729353858761,2.71608519571437 +14675,"Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2c1 +",[C][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2],2.58202,0.767500250911,3.24965553036053 +242267,"C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][N],0.6671,0.757393651508,3.44678992805614 +216034,"C[C@@H]1CO[C@@H](CO)CN1Cc1c[nH]nc1-c1ccc2c(c1)OCCO2 +",[C][C@@H1][C][O][C@@H1][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],1.4295,0.881590452721,3.73431860045655 +8508,"Cc1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 +",[C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],2.46042,0.629308684651,2.2081212102337 +93841,"C=CCn1c(O)nc(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccc(OC)cc32)c1=O +",[C][=C][C][N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Branch2][Ring1][Branch2][C@H1][NH2+1][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=O],0.5393,0.510768374003,4.11236607729179 +36006,"COc1ccc(C(=O)COc2ccc3c(c2C)O/C(=C\c2ccccc2OC)C3=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][/C][=Branch1][N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][=C],4.89012,0.375680282428,2.33144289201555 +78996,"COc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(C#N)o3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2],1.27118,0.828285299698,3.40916918177135 +199799,"O=C(Cc1ccccc1NC(=O)c1cccc2ccoc12)NC1CCCC1 +",[O][=C][Branch2][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][Ring1][Branch1],4.2864,0.68210656559,2.19769188199382 +198897,"CCc1nc(NCC2CC2)nc(OCC(=O)[O-])c1C +",[C][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O-1][=C][Ring1][S][C],0.29802,0.779492652978,3.06174509737067 +185171,"Cc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][P][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C],4.83282,0.578641312653,3.65742870370685 +76776,"COc1ccc(-n2nnc(-c3nsc(NC(=O)c4cccc(F)c4)n3)c2C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][N][=N][C][Branch2][Ring1][#Branch2][C][=N][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][#C][=C][Ring2][Ring1][Ring2][C][C][=C][Ring2][Ring1][O][O][C],3.50282,0.478238313167,2.47671069660939 +97773,"O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1 +",[O][=C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.4522,0.318581113699,2.44682573220152 +111883,"c1ccc(-c2nc(CNc3ccc(O[C@H]4CCOC4)cc3)no2)cc1 +",[C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][=N][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.5164,0.725090947243,2.67429769171139 +150704,"O=C(COC(=O)c1nc(Cl)ccc1Cl)NC(=O)NC1CCCCC1 +",[O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],2.7037,0.621145388587,2.22234738493146 +140595,"CC1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 +",[C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Branch2],2.016,0.869241547318,2.55829016841778 +50272,"COCCN1C[C@H]2CC[C@@H]1C[NH+](Cc1ccc(-c3cc[nH]n3)o1)C2 +",[C][O][C][C][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][C],0.7952,0.835293544324,5.63195071563559 +64184,"Cc1nnc(N2CCCN(c3ncccc3C#N)CC2)s1 +",[C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C][S][Ring2][Ring1][Ring2],1.8299,0.848271872402,2.41723554981426 +179899,"O=C(Cc1ccc(F)c(F)c1)N1CCS[C@@H](c2ccccc2)C1 +",[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][S][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],3.824,0.82452666818,2.72191347326382 +59871,"Cc1cnc([C@H](C)NC(=O)N[C@@H]2C[C@@H]2C2CCCCC2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring2],3.78052,0.86258103904,3.62053591611704 +48924,"CSCc1ccnc(N[C@H]2CCc3cc(F)ccc32)c1 +",[C][S][C][C][=C][C][=N][C][Branch2][Ring1][C][N][C@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring1][P],4.1831,0.87733678829,2.83481966206677 +90223,"CC(C)Oc1ccc(CNc2cnn(CC(=O)N3CCOCC3)c2)cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C][C][=C][Ring2][Ring1][=Branch1],2.1412,0.824211293359,2.24306087407905 +175543,"O=C(NCC#CCOc1cccc(Br)c1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 +",[O][=C][Branch2][Ring1][C][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],3.1397,0.710421736516,2.8544811925051 +116810,"C#Cc1cc(F)c(NC(=O)N(C)C[C@H](O)CN2CCOCC2)c(F)c1 +",[C][#C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1],1.1029,0.788731262231,3.15575029371807 +122493,"COC(=O)c1ccccc1-c1ccsc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1],3.2017,0.712593378998,1.82865404903647 +137966,"C[C@H]1CCCN(C(=O)Nc2ccc(CCC(F)(F)F)cc2)[C@H]1CO +",[C][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][O],3.8062,0.846057265032,3.10225314269277 +112802,"CC[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 +",[C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P],3.7579,0.760932437681,3.07737702675366 +148020,"CC(=O)Nc1ccc(/C(C#N)=C/c2ccc(N(C)CCC#N)cc2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][=Branch2][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1],4.05906,0.609678928928,2.35123813013806 +244636,"O=C1CCCC[C@H]1[C@@H]1CCCCN1C(=O)[C@@H]1CCCO1 +",[O][=C][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1],2.3058,0.780210526418,3.33019302476331 +194596,"Cn1cc(C(=O)NNC(=O)CCSc2ccc(F)cc2)c(C(C)(C)C)n1 +",[C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch2],2.8001,0.615752188689,2.47546935945283 +225951,"N#Cc1ccncc1NCCCOc1ncc(C(F)(F)F)cc1Cl +",[N][#C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],3.90148,0.76852612638,2.6218791874573 +209037,"C[C@](O)(C(=O)N/N=C/c1ccccc1)c1ccccc1 +",[C][C@][Branch1][C][O][Branch1][S][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.0444,0.661270917086,2.51482453432699 +198679,"C[C@@H]1CC[C@@]2(CC(=O)NC(=O)[C@@H]2c2ccc(Cl)cc2)C1 +",[C][C@@H1][C][C][C@@][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1],3.2765,0.793709452151,3.94996401913852 +77827,"COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)C(C)C +",[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][C],4.0699,0.629175990479,1.98834675185881 +128160,"C[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(N)=O)cc2[N+](=O)[O-])C1 +",[C][C@H1][C][C][C][N][Branch2][Ring1][=C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][#Branch1],1.8617,0.50186198676,2.91474933419357 +72639,"C[C@H](O)C[C@H](C)CNC(=O)c1cccc(F)c1Cl +",[C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl],2.6159,0.86378584549,2.96849485560375 +18638,"CC(C)c1n[nH]c2c1[C@@H](c1ccc(F)c(Br)c1)C(C#N)=C(N)O2 +",[C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring1][P],3.65288,0.814220204562,3.56375712960748 +123177,"CC[NH+](CC)[C@](C)(CC)[C@@H](O)Cc1ccc2c(c1)CCC2 +",[C][C][NH1+1][Branch1][Ring1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],2.1721,0.792809978321,4.14698021184772 +156760,"O=C(NCCN1CCOCC1)[C@H]1CCCC[NH+]1Cc1ccc(F)cc1 +",[O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.2115,0.790324703212,3.92160015999291 +99588,"C=CCNC(=O)COc1c(F)cc(CO)cc1F +",[C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][=Branch2][F],1.1381,0.760828028099,2.34925906806413 +133323,"CC[NH+](CC(=O)NC(C)C)[C@H]1CCCC(=O)C1 +",[C][C][NH1+1][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C@H1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1],-0.0725,0.729007349453,4.55934651312464 +242419,"COc1cc(NC(=O)c2cccc(F)c2)ccc1NC(=O)C(C)C +",[C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][C],3.6811,0.854628304223,1.74700623056344 +204765,"COC(=O)NCc1ccc(NC(=O)N2CCC[C@H]3CCC[C@H]32)cc1 +",[C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C],3.339,0.875842603889,2.7965618991537 +79676,"C[C@@H](C1CC1)N(C)C(=O)N[C@H](C)c1ccc(NC(=O)NC2CC2)cc1 +",[C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N],3.4714,0.72304186377,2.94433926307355 +20099,"O=C(Cn1c(-c2cscn2)nc2ccccc21)NC[C@@H]1CCCO1 +",[O][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C@@H1][C][C][C][O][Ring1][Branch1],2.455,0.772837701965,2.87689102117157 +126561,"Cc1ccc(Oc2ccc(NC(=O)NC3CCC(O)CC3)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2],4.21232,0.749521437641,1.89820700540741 +111219,"COc1cc([N+](=O)[O-])ccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 +",[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@H1][Ring1][N][C][=C][C][=C][O][Ring1][Branch1],4.6065,0.363313296494,2.84947360452409 +171340,"Cn1cc(C(=O)N2CCCC2)cc(NC(=O)CCc2ccccc2)c1=O +",[C][N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O],2.1926,0.898308373414,2.01472699466117 +129360,"CNc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] +",[C][N][C][=C][C][Branch1][C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1],2.11952,0.681267686951,2.24826548278035 +219588,"O=C(NC[C@H]1CCO[C@@H]1c1ccccc1)N(Cc1ccccc1)C1CC1 +",[O][=C][Branch2][Ring1][C][N][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1],4.1384,0.818070085226,2.98808037656538 +199681,"COc1ccc2c(c1)C=C(C(=O)NCCc1cccc(C(N)=O)c1)CO2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][O][Ring2][Ring1][Branch1],1.9288,0.835904602994,2.25573614227031 +102122,"O=C(/C=C/c1ccccc1)Nc1nc(CC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cs1 +",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][S][Ring2][Ring1][Branch1],2.1873,0.677948443014,2.87250352299272 +4707,"Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][=C][Ring2][Ring1][=C][C],3.61184,0.493330584029,1.94130884697675 +19197,"CCN(CC)C(=O)c1cn(C2CCC(NC(=O)C(C)(C)C)CC2)nn1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][C],2.4061,0.88525278529,2.59328743527167 +64352,"NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2],4.7236,0.652756646397,1.82618091744373 +113064,"COc1ccc(CCC2CCN(C(=O)CNC(=O)c3ccccc3Cl)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O],3.9498,0.720373533287,1.97196204849064 +81295,"COc1cc(Cl)c(C)cc1NC(=O)C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O +",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],5.52202,0.520446948894,2.75109096716145 +161017,"Cc1cccc2nc[nH+]c(N3CCN(c4ccc(F)cn4)CC3)c12 +",[C][C][=C][C][=C][C][=N][C][=NH1+1][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1],2.21802,0.72700837203,3.12583632047354 +180884,"Cc1ccc(-n2c(C)c(C[NH2+]Cc3ccc(F)cc3)c(C(=O)[O-])c2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][Branch1][C][C][=C][Branch1][#C][C][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1][C][C][=C][Ring2][Ring1][#Branch2],2.16876,0.729157598903,3.27803550029956 +203395,"O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)c1cnn[nH]1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][N][=N][NH1][Ring1][Branch1],1.0158,0.869468509631,2.570314782012 +225917,"CCc1nn(CC)c(CC)c1C[NH3+] +",[C][C][C][=N][N][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][C][NH3+1],0.7697,0.74641238991,3.40463843132751 +11571,"CNC(=O)[C@@H]1CCC[NH+]1CC(C)(C)C(=O)OC +",[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C],-1.0211,0.653024753192,4.80268678068317 +205859,"CC(C)CC1=NN=C2CCN(C(=O)c3ccc4c(c3)CCO4)C[C@H]21 +",[C][C][Branch1][C][C][C][C][=N][N][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C@H1][Ring1][P][Ring2][Ring1][Ring2],2.9403,0.849980382569,3.45538804882242 +235612,"CC(C)[C@@H]1C[C@](CC#N)(c2ccccc2)CCO1 +",[C][C][Branch1][C][C][C@@H1][C][C@][Branch1][Ring2][C][C][#N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][#C],3.67308,0.789130070669,3.32902766103362 +36871,"Cc1ccc([C@@H]2CCCCCN2C(=O)[C@H](O)c2ccccc2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1],3.76532,0.910640529656,2.92558248929896 +135363,"CC1CCN(c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2[N+](=O)[O-])CC1 +",[C][C][C][C][N][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][P],4.2073,0.465599842523,2.42095744869832 +87122,"C[C@@H](NCCc1cn2ccccc2n1)c1nc2c(s1)CCCC2 +",[C][C@@H1][Branch1][P][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],3.5629,0.760499149479,3.1241186357484 +76881,"Nc1c(N2CCN(c3ccc(F)cc3)CC2)ncnc1N1CCN(c2ccccc2F)CC1 +",[N][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][=C][N][=C][Ring2][Ring1][Ring1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N],2.9902,0.647670852459,2.30905979539812 +199423,"COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/N][=C][/S][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C],4.55554,0.719933398024,2.93795241551751 +126073,"COc1ccc2c(c1)CN(Cc1cnnn1C)[C@@H](c1ccccc1)C2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][N][=N][N][Ring1][Branch1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2],3.1233,0.725521112859,3.01360804787577 +154225,"COC(=O)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 +",[C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring1][#C][Ring2][Ring1][C],0.19372,0.600163356584,3.31987482101445 +17217,"NC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)C1 +",[N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring2][Ring1][Ring2],2.2695,0.870921224657,3.22182056353242 +195560,"Cc1nc([C@@H]2CCCN(C(=O)c3cccc4ncccc34)C2)ncc1C(=O)N1CCOCC1 +",[C][C][=N][C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][=N][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.82542,0.611886698205,2.92234748170209 +83067,"Cc1ccc(C(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)cc1[N-]S(C)(=O)=O +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring2][N-1][S][Branch1][C][C][=Branch1][C][=O][=O],4.2613,0.762070378741,3.63104113181159 +20002,"O=C(NCc1ccccc1F)NC[C@H]1CC[NH+](CC(F)(F)F)C1 +",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C@H1][C][C][NH1+1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],1.092,0.703047795695,4.1062367506626 +134107,"COc1ccccc1[C@@H](C#N)NC(=O)CCOc1c(C)cccc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C],3.46202,0.820995879816,2.65306837303007 +73837,"C[C@@H]1C[C@@H](C)CN(C(=O)C(=O)Nc2ccccc2N2CCCC2)C1 +",[C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1],2.7298,0.844744220015,2.87894979016295 +33967,"Cc1nn(CCCC(=O)N[C@H]2CCCC[C@@H]2C)c(=O)c2c1sc1ccccc12 +",[C][C][=N][N][Branch2][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Ring2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.39472,0.664633854717,3.16205101273604 +167136,"C[C@H](NC(=O)CCOc1cccc(C=O)c1)c1ccc(Cl)s1 +",[C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.8603,0.755512516648,2.65886960428478 +158423,"C[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1cncc(F)c1 +",[C][C@H1][Branch2][Ring1][#Branch2][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.4951,0.843332493465,2.91222876522935 +139115,"CC[C@H](CO)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 +",[C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N],2.9642,0.883660832994,2.51388150367343 +81964,"CCS(=O)(=O)c1ccc2oc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc2c1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],2.3493,0.714952998745,3.26639353446012 +206814,"O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@H](OCc2ccccn2)C1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][N][C][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C],2.4701,0.900124544627,2.98307148650616 +210806,"CC(=O)Nc1cc(C(=O)Nc2ccc(C(C)=O)c(C)c2)ccc1F +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F],3.54742,0.82290386121,1.86201386907877 +174651,"CCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nnc1-c1ccco1 +",[C][C][N][C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][=N][N][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1],3.0075,0.530941405087,2.24666023963474 +146571,"O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CC[C@@H]1c1ccccc1 +",[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O][N][C][C][C@@H1][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1],3.2221,0.79308017062,2.73456378699729 +194393,"Nc1ccc(OCc2nccs2)cc1Cl +",[N][C][=C][C][=C][Branch1][#Branch2][O][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N][Cl],2.9577,0.831596393759,2.23753419214917 +194380,"Cc1ccc(CC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][#Branch1][C],3.97484,0.679399148058,2.09700009858184 +157704,"Cc1ccc(C(=O)N[C@@H]2N=C3[C@H](CC[C@@H]3C(=O)NCCc3c[nH]c4ccccc34)S2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@@H1][N][=C][C@H1][Branch2][Ring1][#Branch2][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C],3.81502,0.521567409357,3.84432768572349 +192440,"CC[C@@H](C)C[C@@H](C)NC(=O)N1CCC([C@@H](C)O)CC1 +",[C][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][C][Ring1][=Branch2],2.6135,0.804204701935,3.3307157188474 +165380,"COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)c1OC(C)C +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][C][=N][N][=N][N][Ring1][Branch1][Ring1][=C][=C][Ring2][Ring1][Ring2][O][C][Branch1][C][C][C],2.4909,0.899776349328,3.40356395331441 +233355,"CCc1ccc(C(=O)N(CCC#N)CC2CC2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][P],3.01488,0.77656009229,2.04895054004121 +137551,"[NH3+][C@@](Cc1ccc(F)cc1)(C(=O)[O-])c1ccccc1 +",[NH3+1][C@@][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.2555,0.875741491784,3.22575317554692 +186785,"Cc1cc(C)c(C(=O)Nc2cccc([S@@](C)=O)c2)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][S@@][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],3.60156,0.91750746689,2.61911673183736 +166655,"O=C(Nc1cc(N2CCCC2=O)ccc1Cl)N1CC[C@@H]([NH+]2CCCC2)C1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][N][C][C][C@@H1][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2],1.7517,0.849106973171,3.90774240653687 +91097,"COCC[C@@H](C)C(=O)Nc1ccc(Br)cc1 +",[C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.0602,0.892502232686,2.26139944836559 +228563,"COCc1c(Cl)cccc1NC(=O)N[C@@H](C)c1ccc(Cl)s1 +",[C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],5.084,0.750395192194,2.77648166139741 +18611,"Cc1nc(C)n(-c2ccc(C(=O)NC[C@H](C)[NH+]3CCC(C)CC3)cc2)n1 +",[C][C][N][=C][Branch1][C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch2],1.31724,0.858718432636,3.82424488915014 +27011,"CC(C)CNC(=O)[C@@H](C)SCc1coc(-c2ccc(Cl)cc2)n1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N],4.3889,0.768415808421,2.75983587273935 +117132,"C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CCCO2)C1 +",[C][#C][C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][=Branch2],2.4382,0.733025176822,3.52062697936808 +45945,"C[C@H](C(=O)NCc1cccc(COC2CCOCC2)c1)[NH+]1CCCCCC1 +",[C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],1.8458,0.769796359698,3.72849582925202 +29330,"Cn1ncc2c(N3CCN(Cc4cccc5ccccc45)CC3)ncnc21 +",[C][N][N][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2],2.8387,0.559662549378,2.18709346183802 +230540,"Cc1ccc(Sc2ccc(NC(=O)CNC(=O)c3cc([N+](=O)[O-])cn3C)cc2)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][S][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C],4.06984,0.411456836389,2.39575343526608 +40546,"CNc1nc(Cc2ccc(OC)nc2)ns1 +",[C][N][C][=N][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][=N][S][Ring1][=C],1.5742,0.880738723234,2.56950064926138 +235778,"CC(C)c1c(N)nnn1CCOc1ccccc1Cl +",[C][C][Branch1][C][C][C][=C][Branch1][C][N][N][=N][N][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],2.7161,0.910072995918,2.44638740506298 +75373,"COCCNC(=O)CNC(=O)NCc1ccc(C)cc1 +",[C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],0.55682,0.650317238476,1.77823832286396 +193870,"CC(C)c1ccccc1NC(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N],5.0412,0.643400538581,2.35201118660353 +9245,"COc1ccccc1CN1C(=O)c2cc3ccsc3n2C[C@]1(C)C(=O)NCc1ccc(F)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][Branch2][C][C@][Ring1][=N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.5816,0.422675903989,3.11511160188321 +19370,"Cc1cncc(NC(=O)C(=O)NCc2ccc(Br)cc2)c1 +",[C][C][=C][N][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],2.40742,0.837356040254,2.00720476775942 +50485,"C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1 +",[C][C@H1][Branch2][Ring1][Ring2][S][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1079,0.600231362094,3.05324891371707 +24030,"COc1cccc(CNC(=O)N[C@H](C)c2ccc(Cl)s2)n1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],3.3655,0.86875936069,2.75865360139064 +150027,"COc1ccc2c(c1)C=C(C(=O)N(Cc1ccccc1)[C@H](C)CCO)CO2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][O][C][O][Ring2][Ring1][=Branch1],3.2707,0.802397737369,2.92888417761253 +237383,"C[C@H]1SC[C@H](C(=O)[O-])N1C(=O)[C@@H]1CSc2ccccc21 +",[C][C@H1][S][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],0.9158,0.824965665164,4.27162056360378 +120126,"CC[NH+](CC)C(C)(C)C(=O)c1ccc(C(C)C)cc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],2.696,0.77872211533,3.19171202044759 +165592,"CC(C)NC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.5401,0.444735303149,2.26408965423609 +32440,"O=C(Nc1ccccc1)C1CCN(C(=O)c2nc3c(F)cccc3s2)CC1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C],3.9263,0.720502074554,2.117626553554 +205914,"Cc1nc([O-])c2c(n1)C[NH+](Cc1cccn1Cc1ccccc1F)CC2 +",[C][C][=N][C][Branch1][C][O-1][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Branch1],0.98872,0.772672632493,4.31385932961379 +90621,"O=C(c1ccnc(OCC(F)F)c1)N1CCC[C@@H]1c1ccc(O)cc1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],3.4084,0.881344686514,2.84947283363988 +132967,"CC(C)[C@@H]1C[C@@H](NC(=O)CCN2C(=O)COc3ccccc32)CCO1 +",[C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][O][Ring2][Ring1][=Branch1],2.1219,0.890113879614,3.17305119666606 +215733,"CNc1cc(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)cc(Cl)n1 +",[C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][=C][C][Branch1][C][Cl][=N][Ring2][Ring1][#Branch1],2.80022,0.606977134695,2.42033704332724 +69667,"CCC[C@H]1C(=O)NC(=O)C[C@H]1C(CC)CC +",[C][C][C][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][Branch1][Ring1][C][C][C][C],2.5016,0.729793808637,3.75950921086357 +82137,"Cc1ccc(/C(N)=N/O)c(SC2COC2)n1 +",[C][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][Branch1][Branch2][S][C][C][O][C][Ring1][Ring2][=N][Ring1][#C],0.97542,0.360560969427,3.00236630751616 +204590,"[NH3+]Cc1cc(F)ccc1CS(=O)(=O)c1cccc(F)c1 +",[NH3+1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.6806,0.940817625108,2.66437985133549 +228990,"CCN1CC[C@@]2(CCC1=O)C[C@@H](NC(=O)c1ccncc1)c1ccccc1O2 +",[C][C][N][C][C][C@@][Branch1][#Branch1][C][C][C][Ring1][#Branch1][=O][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1],3.1064,0.878194403443,3.67774175459557 +197741,"COc1ccccc1OCc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)o1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][O][Ring1][S],2.2047,0.856529944613,2.53067809052855 +10648,"Cc1ncsc1C[NH+]1[C@@H](C)CC[C@@H]1C +",[C][C][N][=C][S][C][=Ring1][Branch1][C][NH1+1][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][=Branch1][C],1.40722,0.790782300897,5.00831119873593 +129338,"CCN(CC)C(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2],4.3194,0.505571536439,2.15178646222309 +160558,"CCCNC(=O)c1cccc(CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)c1 +",[C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@][C][C][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][Br][C][Ring1][Branch2][=C][Ring2][Ring1][C],3.3963,0.713888881464,4.1424231265718 +32780,"COc1ccc(C(=O)NC[C@H]2C(=O)N=C(C)C=C2C)c(F)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][=Branch1][C][=O][N][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Branch1][C][F][=C][Ring2][Ring1][Ring2],2.1277,0.929722281142,3.12311335118304 +215679,"CCc1nn(C)c(OC)c1C[NH+](C)[C@@H](C)[C@@H]1Cc2ccccc2O1 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],1.398,0.879488450538,4.39249267717202 +188660,"O=C(NC1CC1)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 +",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],3.8109,0.712460318288,2.24304887436715 +77994,"CCc1ccccc1NS(=O)(=O)c1ccc(OC)c(C)c1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2],3.36682,0.903633330253,1.76139216154623 +40158,"C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cc2cc(F)ccc2s1 +",[C][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],1.6409,0.854402833244,3.64038286436762 +159601,"CC1(C)[C@@H]2C/C(=N\O)[C@](C)([NH2+]Cc3ccccc3)[C@H]1C2 +",[C][C][Branch1][C][C][C@@H1][C][/C][=Branch1][Ring1][=N][\O][C@][Branch1][C][C][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][C][Ring1][P],2.4049,0.644782640708,5.11151318002881 +54827,"Cc1nc(/C=C/C(=O)N2CCN(c3nccs3)CC2)cs1 +",[C][C][=N][C][Branch2][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=C][S][Ring2][Ring1][Ring2],2.27002,0.81585006164,2.5528075548584 +80769,"COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F],2.797,0.904637119861,2.51044706372057 +181418,"CC1=C[C@@H]2C=c3ccccc3=C2C=C1 +",[C][C][=C][C@@H1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][Ring1][=N],1.7637,0.574698482053,3.7828515740599 +135082,"C[C@H](Sc1ccccc1Cl)C(=O)Nc1nc(-c2cccnc2)cs1 +",[C][C@H1][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O],4.9778,0.612028597279,2.59879674447459 +211824,"Fc1ccc(-c2ccc(/C=N/c3c(F)c(F)c(F)c(F)c3F)[nH]2)cc1 +",[F][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=N][/C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],5.2669,0.27711450863,2.88121979804955 +161224,"CC[C@@H](CC[NH3+])CCC(=O)N[C@@H]1CCCCC1(C)C +",[C][C][C@@H1][Branch1][Ring2][C][C][NH3+1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C],2.5098,0.731888110051,3.96076269266299 +7196,"O=C(C[N-]C1=NC(Cl)=N[C@H]2N=CN=C12)NCCN1CCOCC1 +",[O][=C][Branch2][Ring1][Ring1][C][N-1][C][=N][C][Branch1][C][Cl][=N][C@H1][N][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1],-0.3756,0.716176730894,4.5314501917692 +161293,"Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1cccc(OCC(F)F)n1 +",[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O],2.43684,0.830787270115,3.10003100392858 +56797,"C[C@H]([NH2+][C@@H]1CCOC2(CCCCC2)C1)C(N)=O +",[C][C@H1][Branch2][Ring1][Ring1][NH2+1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][C][Branch1][C][N][=O],0.3055,0.763509180709,4.92169523621791 +220742,"C[C@H](Oc1cccc(C=O)c1)C(=O)N1CCN(Cc2ccncc2)CC1 +",[C][C@H1][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.0058,0.747352839995,2.57948271422917 +25144,"COc1ccc(-c2noc(CN[C@@H](C3CCCC3)C(F)(F)F)n2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][N][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1],3.9559,0.820877493458,2.94998420958788 +138202,"O=[N+]([O-])c1ccc(NC(C2CC2)C2CC2)c([N+](=O)[O-])c1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P],3.1035,0.627848427556,2.42568502616067 +223707,"CNC(=O)C(C)(C)CNC(=O)c1cccc(OC)c1F +",[C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F],1.3363,0.86547725994,2.36416659364978 +206807,"Cc1nnc(Nc2ccccn2)c2ccccc12 +",[C][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1],3.07682,0.733548250968,2.04933095574518 +187128,"Cc1cccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=S)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][C][Ring1][P][=S][=C][Ring2][Ring1][Branch2],3.44192,0.764232808066,3.17608808636021 +200909,"C=C(C)C[C@@H]([NH2+]CC)[C@@H]1CN2CCC[C@@H]2CO1 +",[C][=C][Branch1][C][C][C][C@@H1][Branch1][Ring2][NH2+1][C][C][C@@H1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O][Ring1][=Branch2],0.7677,0.729999254191,4.85095637752543 +119283,"CC(=O)c1ccc(NC(=O)CC[NH+]2CCN(Cc3ccc(Cl)s3)CC2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][NH1+1][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2],2.3334,0.694596807328,3.22630837942044 +155518,"CN1C(=O)c2ccccc2Oc2ccc(C(=O)NC3CCCCC3)cc21 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][=Branch2],4.1314,0.851965421291,2.13419872023289 +17992,"Cc1ccn([C@H](C)CC(=O)Nc2ccccc2F)n1 +",[C][C][C][=C][N][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][C],2.92042,0.911453669344,2.57902022924794 +138905,"CCCC[C@@H]1CCC[C@H]1NC(=O)C(=O)Nc1nnc(C(F)(F)F)s1 +",[C][C][C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2],2.9705,0.779351053264,3.36710279304242 +14292,"CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(F)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.7796,0.912889258499,2.75902965708 +184246,"Cc1nn(CCCl)c(C)c1C(=O)NNC(=O)Cc1ccccc1F +",[C][C][=N][N][Branch1][Ring2][C][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.88154,0.640967808516,2.35400483196205 +47162,"C/C(=N\O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1 +",[C][/C][=Branch1][Ring1][=N][\O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][Branch1][C][Cl][C][C@H1][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C],2.9069,0.391014554179,3.2398844387532 +120982,"Cc1nc(C(F)(F)F)nc(N2CCN[C@H](C(=O)NC3CC3)C2)c1C +",[C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Branch1][N][C][C][N][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][=C][Ring2][Ring1][=Branch1][C],1.16904,0.872986777568,3.22692404058985 +172230,"C[C@H]1CCN(C(=O)Nc2ccn([C@@H](C)c3ccccc3)n2)[C@@H](C)C1 +",[C][C@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N][C@@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1],4.1447,0.885727480758,3.36562039379254 +221425,"Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(C2CCCCC2)cc1 +",[N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N],4.417,0.694586575316,2.25856264822855 +39815,"CN(C(=O)CC1([NH3+])CCC1)c1ccc([N+](=O)[O-])cc1 +",[C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],1.1123,0.660490607789,2.98950686207655 +7071,"COCCN1C[C@]2(CCC[NH+](Cc3ccc(SC)cc3)C2)CCC1=O +",[C][O][C][C][N][C][C@][Branch2][Ring1][#Branch1][C][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][Ring1][#C][C][C][C][Ring2][Ring1][Ring2][=O],1.8424,0.788624861767,4.72067027516938 +51488,"N#Cc1ccccc1CSc1nnc(COc2ccc(Cl)cc2)o1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C],4.46598,0.579807886871,2.19116159519881 +112152,"CCOc1ccc(-n2c(CN[C@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][Branch2][Ring1][#Branch1][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C],4.4064,0.424356343949,2.76286178572 +204308,"N#C/C(=C/c1ccc(OCc2ccccc2F)cc1)C(=O)NCc1ccccc1 +",[N][#C][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.62808,0.454680674896,2.01527151492782 +158288,"CC[C@H](C)N(CC)S(N)(=O)=O +",[C][C][C@H1][Branch1][C][C][N][Branch1][Ring1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O],0.3103,0.692081518195,3.20785212516531 +231783,"CCc1ccc(O[C@@H]2CCC[C@@]([NH2+]C)(C(N)=O)C2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][C][C][C][C@@][Branch1][Ring1][NH2+1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][C][=C][Ring2][Ring1][C],0.9877,0.854381963112,3.87161088434394 +116043,"O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCCC2 +",[O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][C][C][C][C][Ring1][=Branch1],4.8405,0.591749569312,3.35636296836293 +177590,"Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccccc2F)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][#Branch2],3.84642,0.729295108764,2.92328571291933 +107751,"C[C@](NC(=O)CSCc1cccs1)(C(=O)[O-])C(F)(F)F +",[C][C@][Branch1][S][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][S][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F],1.1684,0.862551272736,3.58924789388699 +45297,"COc1ccc(-c2nc(C[NH+]3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)cc1C +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=N][C][Branch2][Ring1][O][C][NH1+1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C],2.53344,0.659701592294,3.63340799829798 +149458,"COc1cc(NC(=O)c2ccccc2F)ccc1-c1ccc(CO)o1 +",[C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][S][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1],3.8389,0.716365283601,2.00135827843016 +98789,"CCNC(=O)CNC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 +",[C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C],1.4672,0.615072995764,1.98130280714089 +80367,"CC[C@H]1S/C(=N\N=C\c2ccco2)N(Cc2ccccc2C)C1=O +",[C][C][C@H1][S][/C][=Branch1][O][=N][\N][=C][\C][=C][C][=C][O][Ring1][Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][=O],3.83212,0.594134153633,3.0973144702271 +133852,"COCCN(C(=O)c1ccccc1)c1nc(-c2ccc(OC)cc2)cs1 +",[C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][S][Ring1][=N],4.1119,0.605876546389,2.00878579715597 +102136,"CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OCc1ccc(Cl)cc1Cl +",[C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],5.0418,0.590255082159,3.16293084422295 +34180,"CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)nc1[O-] +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][O-1],3.4546,0.427767830421,2.58788381597453 +112158,"C[C@H]1C[C@@H](C)C[NH+](CCCNC(=O)NCc2ncn(C)n2)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring2][Ring1][Branch1],-0.4348,0.647706106997,4.85503843202796 +233151,"Cc1nc(CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cs1 +",[C][C][=N][C][Branch2][Ring1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][S][Ring2][Ring1][Branch1],3.08792,0.848122642334,2.32664695562222 +47990,"CN1CCO[C@H](C[NH2+]Cc2cncn2C2CC2)C1 +",[C][N][C][C][O][C@H1][Branch1][S][C][NH2+1][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][P],-0.388,0.803965540974,4.19854068626039 +69638,"O=C(NCc1cc(F)cc(F)c1)c1cccnc1 +",[O][=C][Branch1][P][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1],2.2898,0.906669573975,1.81259461151228 +171957,"CCCn1ncc2ccc([C@@H]3CCCN(Cc4[nH]cc[nH+]4)C3)nc21 +",[C][C][C][N][N][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N][Branch1][=Branch2][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1],2.3631,0.783719978672,4.00722081532108 +158332,"O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(-c2nc3ccccc3o2)cc1 +",[O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C],4.0414,0.485902746492,2.09905152785607 +121119,"CCNC(=O)N1CC[C@@H]([NH2+][C@H](Cc2ccccc2)c2sccc2C)C1 +",[C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch1][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring2][Ring1][Ring2],2.70752,0.815746653435,3.87333258886541 +231615,"CC[C@H](C)N(C)C(=O)Nc1ccc2c(c1)CCC2 +",[C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],3.4375,0.852087437206,2.54295511229589 +43041,"CCC[C@@H]1[C@H](C)CCCN1C(=O)c1ccc(Cl)cn1 +",[C][C][C][C@@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],3.7758,0.819092277412,3.09706589127859 +215870,"C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H]2C)CC(C)(C)C1 +",[C][C@@H1][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C],2.9734,0.758368763937,3.54290694289051 +143775,"CC[C@H](NC(=O)N[C@H]1CCCC[C@@H]1OC)c1nc(C)cs1 +",[C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],3.15942,0.865480428713,3.443171535413 +92715,"CO[C@@H](c1ccccc1)c1nc2ccccc2[nH]c1=O +",[C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O],2.6589,0.789606353768,2.59725069654952 +90818,"N#Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],2.87418,0.689493855909,2.18675412641753 +49658,"Cn1cc[nH+]c1CN(CCO)C(=O)[C@@H]1CC2(CC[NH2+]CC2)CN1 +",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][N][Ring1][#Branch2],-2.1344,0.61370471691,5.77274731341395 +142623,"CC(C)c1ccc(CNc2ncc(Br)cn2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][Ring1][#C],3.9746,0.89614575351,1.99045253006431 +38685,"Cc1[nH]c(=O)sc1S(=O)(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-] +",[C][C][NH1][C][=Branch1][C][=O][S][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1],-0.27808,0.760025967761,3.74405361684563 +41945,"Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1F +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][=C][Ring2][Ring1][P][F],3.28642,0.521898545234,2.79063759524715 +20697,"Cc1ccc(NC(=O)C2CCN(c3ncnc4onc(C)c34)CC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2],3.39816,0.750539858561,2.33186662117868 +169557,"CN(CCn1cnnc1)S(=O)(=O)N1CCC(C(C)(C)C)CC1 +",[C][N][Branch1][#Branch2][C][C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],1.2128,0.823852470412,2.9289372033406 +14114,"CCOC(=O)C1CCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][Ring1],3.5634,0.761790156791,2.16541489354226 +88263,"CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](C)n2cncn2)cc1Cl +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][S][Cl],2.6132,0.866285162656,2.68945265812616 +47334,"CC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(=O)[nH]c3)n2)CC1 +",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch2],0.707,0.776045030863,2.40937833336763 +237830,"CCCCCN1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S +",[C][C][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring2][Branch1][=C][\C][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O][S][C][Ring2][Ring1][O][=S],4.00792,0.334895316619,3.49446980611364 +16744,"Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(=O)N(CCOc4ccccc4)CC3)cc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][O][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][S],3.30174,0.548839816965,2.23383019519569 +203129,"Cc1ccc(C)c(OC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][O][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][=C][Ring1][P],2.77634,0.590845195818,4.07077045445605 +112724,"C[C@H]1CN(CCCCNC(=O)C(C)(C)c2ccccc2F)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][#Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],3.1089,0.758654286693,3.09486327448414 +140155,"Cc1ccc(S(=O)(=O)C[C@@H](O)COc2ccc(F)cc2Cl)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.30954,0.829655427211,2.66647007609281 +25688,"C[C@H]1CN([C@]2(C[NH3+])CCCC2(C)C)CCO1 +",[C][C@H1][C][N][Branch1][S][C@][Branch1][Ring1][C][NH3+1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][O][Ring1][#C],0.8979,0.772700756608,4.5591062266385 +46014,"Cc1nnc(/N=C([O-])/C(Cc2ccccc2)=C2/SC(=S)N(Cc3ccccc3)C2=O)s1 +",[C][C][=N][N][=C][Branch2][Ring2][Branch2][/N][=C][Branch1][C][O-1][/C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][/S][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][S][Ring2][Ring1][=C],3.79412,0.231224758778,3.03169990066376 +58358,"O=C(CSc1nc2ncccn2n1)N1CCC[C@H]2CCCC[C@@H]21 +",[O][=C][Branch1][S][C][S][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],2.3976,0.808523830357,3.29096083154495 +69666,"COc1ccccc1C[NH2+]CCc1ccccc1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],2.30972,0.789790611914,2.73530628618186 +173311,"NC(=O)C1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1 +",[N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2],3.3379,0.647942668785,2.3953368995432 +225608,"O=S(=O)(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cncc(F)c1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][N][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.3999,0.827290845802,3.43001028276386 +125058,"O=C1CC2(CCCC2)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 +",[O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.526,0.716571623364,3.55829255699797 +222509,"C[C@H]1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)C[C@@H]1O +",[C][C@H1][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][=Branch1][O],3.1702,0.815582945942,3.44448201382164 +61067,"CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)CNC(=O)c1ccc(OC)cc1 +",[C][C][S@@][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],1.621,0.774611063092,3.26390924614723 +549,"CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\O][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][=O],1.1054,0.779955851258,3.81042933301335 +188387,"NC(=O)[C@@H]1CCCCN1C(=O)N[C@H]1C=C[C@@H](C(=O)[O-])C1 +",[N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2],-1.2696,0.66182079485,4.09208948967771 +141687,"Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NCCCc1ccc(Cl)cc1 +",[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.15924,0.755849798889,2.8521679582336 +212387,"O=C(c1nc(Cl)ccc1Cl)N1CCN2C(=O)NC[C@H]2C1 +",[O][=C][Branch1][=N][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2],1.238,0.802513806143,3.05294936081629 +83836,"COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1Cl +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N][Cl],3.9432,0.479850251014,3.58492019793068 +154150,"Cc1cc(C)c(O)c(NC(=O)[C@@H](C)[NH3+])c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH3+1][=C][Ring1][=C],0.57794,0.634814175634,3.25282790569961 +235291,"O=C(N1CCCc2ccccc21)C1(c2ccc(F)cc2)CC1 +",[O][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2],3.8367,0.798336695479,2.13051676378016 +162905,"Cc1cc(C)cc(CS(=O)(=O)Cc2cccnc2C#N)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][Ring2],2.68512,0.866408448283,2.44984441618814 +87413,"Cc1noc(COc2cccnc2F)n1 +",[C][C][=N][O][C][Branch1][N][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=N][Ring1][=C],1.49112,0.723437176219,2.39055673239962 +23147,"CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC(C)(C)CC)C1=O +",[C][C][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][=O],2.5386,0.744233976589,2.85086742926795 +111310,"COC(=O)c1cc(C)ccc1NC(=O)c1cccc(Nc2cnn(C)c2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][=N],3.51102,0.661453189228,2.09805895778944 +226510,"O[C@H](COc1cc(Cl)ccc1Cl)CSc1nc(-c2ccncc2)n[nH]1 +",[O][C@H1][Branch1][#C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O],3.7055,0.575246496685,3.02728892248062 +42955,"COc1cccc(C(=O)Nc2cccc([S@](C)=O)c2)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][S@][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][C][O][C],2.6935,0.916092255601,2.52034597413386 +20645,"COCCCN(C(=O)[C@H]1CC=CCC1)[C@@H]1CCS(=O)(=O)C1 +",[C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.3949,0.554599779607,3.42403132905314 +97155,"CO[C@@H](CNC(=O)N1CCC[C@@H](CN2CCOCC2)C1)c1ccc(F)cc1 +",[C][O][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.267,0.825627370345,3.08389740328418 +97720,"O[C@H](Cc1cc(Cl)ccc1Cl)[C@@H]1C[NH+]2CCN1CC2 +",[O][C@H1][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C@@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1],0.4795,0.867355657979,5.31033857197897 +217391,"CCc1nn(C)c(OC)c1CNC(=O)N1CCC(CN2CCOCC2)CC1 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N],1.2449,0.814864821742,2.65429499280705 +181346,"COc1ccccc1[C@@H](CNC(=O)c1cc2ccccc2oc1=O)[NH+]1CCCC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][NH1+1][C][C][C][C][Ring1][Branch1],1.9514,0.63171240686,3.63778062980322 +34415,"O=C(NCc1csc(=O)[nH]1)c1coc(-c2ccccc2)n1 +",[O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O],2.0214,0.775185545661,2.57676140101224 +99894,"O=C([O-])c1cc(-c2ccccc2)c2c(n1)CCCC2=O +",[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][N][C][C][C][C][Ring1][#Branch1][=O],1.6311,0.83505057414,2.69887611927808 +6644,"C[C@@H](NC(=O)[C@@H](C)[NH+]1CCC(O)CC1)c1ccc2c(c1)CCCC2 +",[C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],1.1707,0.785437967096,4.09444255034394 +40424,"Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C@H1][Branch1][Branch2][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring1][Branch2][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1],3.00504,0.583247624468,4.82368469096001 +125128,"COc1ccccc1CCNC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C],2.8209,0.499243647027,2.01646216514086 +134965,"Cc1nc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc1-c1ccccc1 +",[C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][S][C][=Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.93242,0.496354676288,2.05752552189093 +87007,"C[NH2+]CC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 +",[C][NH2+1][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S],1.3292,0.88418366539,3.43337433150798 +24616,"C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1ccccc1OC(F)(F)F +",[C][C@H1][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F],3.0259,0.775573640352,2.78509276863446 +64064,"C[NH+]1CCCN(C(=O)c2cc3cc(Cl)ccc3oc2=O)CC1 +",[C][NH1+1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][C][C][Ring2][Ring1][Branch1],0.807,0.803623257574,3.70193833877609 +120835,"O=C([O-])[C@H]1CC(=O)N(CCS(=O)(=O)c2ccc(F)cc2)C1 +",[O][=C][Branch1][C][O-1][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C],-0.8022,0.693759959057,3.06863333102764 +213880,"CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)ccc2F)c1 +",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C],3.55602,0.810886590196,2.02822025869443 +177385,"Cc1ccc(CC[C@H](O)[C@H](C)c2ccccn2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C],3.48722,0.867212525832,2.73866298852097 +171412,"COC(=O)c1ccc(CNC(=O)c2cnc(C)cn2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring1][P],1.50162,0.869235599034,1.88490333360036 +109969,"CCCCCn1nc(C(=O)NC2(C#N)CCCCC2)c2ccccc2c1=O +",[C][C][C][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O],3.54298,0.773414938531,2.44743165614372 +2396,"Cc1ccc(/N=C2/COCCN2)cc1 +",[C][C][=C][C][=C][Branch1][#Branch2][/N][=C][/C][O][C][C][N][Ring1][=Branch1][C][=C][Ring1][=N],1.64482,0.73623524837,2.99537927237131 +130692,"C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C)C2)c1 +",[C][=C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][#C],3.5822,0.635464790364,2.83910987278246 +8901,"COC(=O)[C@@H]1C[C@H]1C(=O)NNc1cc(C#N)cc(Cl)n1 +",[C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][Cl][=N][Ring1][=Branch2],0.85888,0.492272918168,3.53718270752076 +38870,"Cn1nccc1C(=O)Nc1nc2ccccc2n1CC[NH+]1CCOCC1 +",[C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1],-0.0628,0.692203967184,3.53307017772277 +100708,"CCC[NH2+][C@H](C(OC)OC)[C@H]1CCOC2(CCOCC2)C1 +",[C][C][C][NH2+1][C@H1][Branch1][Branch2][C][Branch1][Ring1][O][C][O][C][C@H1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O],0.9231,0.721367783713,5.13128458250183 +34930,"O=C(NCCCn1cc[nH+]c1)N1CCc2ccc(O)cc2C1 +",[O][=C][Branch1][N][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O],1.1658,0.842517961741,3.30872912641752 +37955,"Cc1ccc(C[NH2+]Cc2c(C)nn(Cc3ccccc3)c2C)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH2+1][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],3.02846,0.510651340299,2.92988122499592 +74079,"COc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2],3.22652,0.672270025319,2.06887241538447 +79552,"CCOC(=O)c1cccc(NC(=O)Cn2c3c(c(=O)n2-c2ccccc2)Cc2ccccc2O3)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C],4.1509,0.362845881532,2.54977529660502 +94508,"N#Cc1ccc(N(C(=O)c2cc3c(s2)CCOC3)C2CC2)cc1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][=N][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1],3.50168,0.848496797968,2.71015725549132 +211173,"COc1ccc(S(=O)(=O)Nc2nc(C(=O)Nc3ccccc3OC)cs2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][S][Ring1][S][C][=C][Ring2][Ring1][#Branch2],3.2134,0.599736435449,1.98482546092362 +49176,"C[C@@H]1Cc2cc(S(=O)(=O)NCc3ccco3)ccc2N1 +",[C][C@@H1][C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1],2.1146,0.908677453494,2.85037514161444 +42184,"CCOc1cc(Br)ccc1NC(=O)NNc1cnccn1 +",[C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][N][C][=C][N][=C][C][=N][Ring1][=Branch1],2.7864,0.716162409396,2.38662669735525 +188907,"Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCC[NH+]2CC(=O)Nc2ccccc2F)n1 +",[C][C][=C][C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][C][Branch2][Ring1][#Branch1][C@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][#C],3.03806,0.548154334703,4.1289602337153 +223605,"COc1ccccc1CNC(=O)[C@@]1(C)Cn2c(cc3ccccc32)C(=O)N1CCc1ccc(C)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][N][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.73192,0.396707929356,2.92668557246631 +168745,"CC(C)OC1CCC(NC(=O)Nc2cncc3ccccc23)CC1 +",[C][C][Branch1][C][C][O][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],4.0925,0.855498565543,2.36364551302012 +233395,"COc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2occc12 +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][O][C][=C][C][Ring2][Ring1][Branch1][=Ring1][Branch1],1.1588,0.849432603823,2.2789455422046 +49094,"CCCn1cc(C(=O)N2CCC(O)(c3ccc(C)cn3)CC2)c(C)n1 +",[C][C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][=C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1],2.42874,0.926130743757,2.66123365375906 +228592,"O=C(CC[C@H](O)c1ccccc1)N/N=C/c1ccccc1Cl +",[O][=C][Branch1][#C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.3039,0.623138454186,2.41579126327095 +90760,"Cc1ccc(NC(=O)N2CCC[C@H]2C(N)=O)cc1OC(F)F +",[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P][O][C][Branch1][C][F][F],2.07802,0.896057247575,2.62638258195227 +107264,"CCc1noc(CC)c1CNC(=O)Nc1cc(Br)ccc1C +",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C],4.19202,0.801013261968,2.49334529917919 +218951,"CNC(=O)[C@H](C)NC(=O)c1sc2cccc(F)c2c1N +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N],1.4869,0.809600115642,2.78887271246464 +100151,"O=C(Cn1ncn2nc(-c3ccccc3)cc2c1=O)NCC[NH+]1CCCCCC1 +",[O][=C][Branch2][Ring1][#Branch2][C][N][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Ring1][#C][=O][N][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],0.1331,0.637791958207,3.43309912966602 +121060,"CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O +",[C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring1][P][=O],2.2773,0.805323395046,2.60718484670564 +65765,"C[C@H]([NH2+]CC1(CO)CCOCC1)c1cncc(F)c1 +",[C][C@H1][Branch1][#C][NH2+1][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1],0.6342,0.839347077872,4.06218791187977 +1621,"CNC(=O)[C@@H]1C[NH2+]CCN(C(C)=O)C1 +",[C][N][C][=Branch1][C][=O][C@@H1][C][NH2+1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2],-2.2259,0.533716219448,4.23353952705684 +183358,"Clc1cccnc1NC1CC[NH+]([C@H]2CCOC2)CC1 +",[Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][NH1+1][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][O],0.9831,0.880619632795,4.32630641004827 +167242,"O=C(c1ccccc1)N1N=C(c2ccccc2[N-]S(=O)(=O)c2ccccc2)C[C@H]1c1ccco1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1],5.6652,0.354956199032,3.44192192558014 +114846,"Cc1cc(C)c(C(=O)N(CCC(F)(F)F)CC2CC2)o1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring1][O][Ring2][Ring1][Ring1],3.70104,0.804775625122,2.7643779144045 +45453,"CC(=O)Nc1ccc(Br)cc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][=C][Ring1][O],4.9649,0.415466031709,2.37841839696145 +101001,"C[C@H](c1ccc(-c2nc3c([nH]2)CC[NH2+]C3)cc1)N1CCOCC1 +",[C][C@H1][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][NH2+1][C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1],1.0894,0.903528395753,3.79603990271672 +216318,"CCc1nn2c(c1-c1ccc(OC)c(OC)c1)NC(=O)[C@H]2CC(=O)Nc1cccc2ccccc12 +",[C][C][C][=N][N][C][=Branch2][Ring1][Ring2][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.8049,0.386707436408,3.11722405678561 +71284,"O=C(Cc1cccc(F)c1)Nc1nc2ccccc2s1 +",[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.6166,0.778335772017,1.75262958849488 +20548,"C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(OCC2CCCCC2)cc1 +",[C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C],3.1088,0.80485707195,2.78683214310412 +166723,"CC(C)C[C@H](C[NH+](C)C)NCc1cccc(O)c1 +",[C][C][Branch1][C][C][C][C@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],1.041,0.686456580717,3.63214110287674 +219912,"CCCCC[NH+](C)CC(=O)Nc1ccc(C#N)cc1 +",[C][C][C][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],1.20168,0.732672954778,3.53492995348597 +224750,"CCS[C@H]1CC[C@@H]([NH+](C)CC(=O)Nc2c(C)cccc2CC)C1 +",[C][C][S][C@H1][C][C][C@@H1][Branch2][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2],2.68482,0.799792024866,4.40157908788947 +2624,"CCOc1ccccc1OC/C=C/C[NH+](C)C +",[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][/C][=C][/C][NH1+1][Branch1][C][C][C],1.1648,0.727113472314,3.11170696645594 +231499,"Cc1ccc(F)c([C@H](N)C(F)(F)F)c1Cl +",[C][C][=C][C][=C][Branch1][C][F][C][Branch1][=N][C@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][Cl],3.34962,0.736034472765,3.05285319377186 +115941,"CCC(=O)OCc1cn(C)nc1C(F)(F)F +",[C][C][C][=Branch1][C][=O][O][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],1.8921,0.757251452679,2.64256935446921 +101966,"CCc1nn(C)cc1CNC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=N][C][=C][Ring1][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C],4.58344,0.458580311638,2.88230084134837 +104700,"CS(=O)(=O)c1ccc(C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],2.1269,0.542320165494,2.19155692179537 +231975,"O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1nc2ccc(F)cc2s1 +",[O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],2.9017,0.715702807688,2.06399578432323 +6741,"COc1ccc2[nH]/c(=N/C(=O)[C@@H]3CC(=O)C(OCc4ccccc4)=CO3)sc2c1 +",[C][O][C][=C][C][=C][NH1][/C][=Branch2][Ring1][=N][=N][/C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][Ring1][#C][S][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O],3.0815,0.689683554625,3.50297513529773 +36361,"C[C@@H](c1ccccc1)n1c(-c2nccn2CCO)nc2ccccc21 +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][O][C][=N][C][=C][N][Ring1][Branch1][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],3.5014,0.594705761959,2.83991468644268 +52502,"C[C@H](Sc1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1 +",[C][C@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O],1.9215,0.601066104135,2.78046609884456 +96180,"Cc1nc2n(n1)CCC[C@H]2NC(=O)Nc1cncc2ccccc12 +",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.79132,0.754916852036,3.09004994084344 +235662,"Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(Cl)ccc4=[NH+]C3)C2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][#Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][O][C],0.69864,0.775100640653,3.65337849900719 +49419,"Cc1cc(CCNC(=O)c2nc3ccccc3s2)on1 +",[C][C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][N][=Ring2][Ring1][Ring1],2.56522,0.798719278399,2.26816486700948 +233224,"CC(=O)N1N=C(COc2ccc(Cl)cc2Cl)O[C@H]1c1ccccc1Cl +",[C][C][=Branch1][C][=O][N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.9166,0.701829025397,2.95962617522787 +231131,"O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccc(Cl)s2)cs1 +",[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=C][S][Ring1][O],4.4349,0.697536781692,2.28976401278123 +60295,"CC[C@](C)([NH3+])C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)[O-] +",[C][C][C@][Branch1][C][C][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1],0.418,0.861252544174,3.75968515288999 +106760,"Cc1ccc(C)c(C[NH+](CCC(N)=O)Cc2ccccc2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],1.76394,0.809607781146,3.49839987723763 +28775,"O=C(NCCc1cccs1)Nc1cccc(-c2nnc3n2CCC3)c1 +",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C],3.317,0.725886167731,2.29634499917041 +65766,"O=C(NCc1ccccc1Cl)[C@@H]1CCCN1C(=O)C1CC1 +",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],2.3572,0.928956009211,2.2899401724467 +169476,"O=C(Nc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1 +",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.3997,0.868802145331,1.79356284989691 +354,"Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)c(C)s1 +",[C][C][=C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][Branch1][C][C][S][Ring2][Ring1][O],3.65494,0.712091821,3.06045295060586 +13802,"Cc1ccc(-c2n[nH]cc2CN2CC[C@H](S(=O)(=O)NC3CC3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][C@H1][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][C][=C][Ring2][Ring1][Branch2],2.04122,0.830209112699,3.27740284447412 +145691,"CC[C@@H](NC(=O)Nc1cc(OC)c(OC)cc1F)c1cc(F)ccc1F +",[C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],4.3939,0.761035704673,2.60784892007966 +78796,"CC(C)C[NH+]1CCN(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)CC1 +",[C][C][Branch1][C][C][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],1.0424,0.876989744553,3.87400759436639 +66656,"CCC(=O)c1ccc(OC(=O)Cn2nnc(-c3ccccc3)n2)cc1 +",[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1],2.5384,0.389770053715,2.11494931309972 +22714,"Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)n1N +",[C][C][=N][N][=C][Branch2][Ring1][N][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][N],3.57082,0.486161794702,2.69022694707741 +126749,"O=[N+]([O-])c1cccc([C@@H](O)C[NH2+]CCc2c[nH]c3ccccc23)c1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][O][C][NH2+1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],1.9156,0.353569679272,3.4292890521669 +121654,"O=S(=O)(/N=C(\[O-])[C@H]1CCCC[C@@H]1C(F)(F)F)c1cc(F)ccc1F +",[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][/N][=C][Branch1][C][\O-1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.781,0.463981598001,3.78118362783263 +243539,"C[C@@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccc(-n3cncn3)cc2)C[C@@H](C)O1 +",[C][C@@H1][C][N][Branch2][Ring1][O][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2],0.9238,0.878588067997,4.60951245093297 +88330,"Cc1cc2occ(CC(=O)NNC(=O)C[C@H]3CCS(=O)(=O)C3)c2cc1C(C)C +",[C][C][=C][C][O][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][C][C],2.37932,0.742321417809,3.15727385234526 +170978,"Cc1cccc(S(=O)(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)cc3)C2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][=C][Ring2][Ring1][#C],4.76722,0.558915074916,2.21576664518545 +40685,"O[C@H](Cn1nnc2cc(Cl)c(Cl)cc21)c1ccccc1 +",[O][C@H1][Branch2][Ring1][Branch1][C][N][N][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4717,0.788255499694,2.66035489869946 +5607,"CC[C@@H]1CCCC[NH+]1CC(=O)Nc1cccc(C(=O)NC2CC2)c1 +",[C][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N],1.3647,0.745489858164,3.89714707523082 +117843,"COc1cc(Cl)c(C[NH+]2CCC[C@H](N3CCCC3=O)C2)cc1Cl +",[C][O][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][Cl],2.1717,0.898208434222,4.23028920258567 +239747,"Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1 +",[C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.62242,0.573662364997,2.87799649678942 +96975,"CCOc1cc(/C=N/N2C(=S)N=N[C@H]2[C@H]2C=C(c3ccccc3)N=N2)ccc1O +",[C][C][O][C][=C][C][Branch2][Ring1][=C][/C][=N][/N][C][=Branch1][C][=S][N][=N][C@H1][Ring1][=Branch1][C@H1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch2][O],4.3791,0.544782883805,4.13777951596823 +43872,"COc1cccc(CN(C)C(=O)C[C@](O)(c2nccn2C)C(F)(F)F)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2],2.2273,0.847857953541,2.989214538405 +191221,"C=CCNC(=O)NC(=O)[C@@H](C)N1CCO[C@H](c2ccc(F)cc2)C1 +",[C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N],1.5993,0.809152607506,3.09998737711506 +60513,"N#Cc1cccnc1NCCNC(=O)C[NH+]1CCc2sccc2C1 +",[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],0.18408,0.671030651192,4.05723345732696 +138585,"CC[C@@H](C)NC(=O)CCCN1C(=O)c2cccnc2Oc2ccccc21 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],3.529,0.842223378989,2.75629181194227 +84780,"CCn1ccnc(NCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1=O +",[C][C][N][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch1][=O],2.4845,0.860869317236,3.12294270285928 +82402,"O=C(NC(C1CC1)C1CC1)C1(c2ccc(Br)cc2)CC1 +",[O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2],3.7855,0.846055769689,2.44786124993689 +218864,"C[C@](Cl)(c1ccccc1)C1OCCO1 +",[C][C@][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],2.5135,0.700859426593,3.16060634891919 +244956,"CC[C@@H]1CCC[C@@H](NC(=O)CNC(=O)C(C)(C)C)C1 +",[C][C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P],2.2337,0.823251434205,2.93495801114541 +26659,"CCCC(=O)N1CCCC[C@H]1C(=O)N[C@H](C)c1cccc(N2CCCC2)c1 +",[C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O],3.6452,0.808602281909,2.82732582102029 +162346,"Cc1ccc([C@@H](C)N[C@H](C)c2c(F)cccc2F)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],4.59322,0.618587324416,2.95031634898766 +222032,"COc1ccccc1-c1noc(COc2ccc(C=O)cc2Cl)n1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][S][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][Cl][=N][Ring1][S],3.7901,0.614158401236,2.13262143275256 +39160,"CC(C)[NH+]1CCCN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)CC1 +",[C][C][Branch1][C][C][NH1+1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][C][C][Ring2][Ring1][Branch1],1.6547,0.921604552649,4.13734486899222 +200936,"C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4)nc3)c2)C1 +",[C][C@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][#C],3.2784,0.709236830247,2.98274366566796 +52116,"CCOc1ccc(C2=C[C@H](C(=O)N/N=C/c3cc(Br)ccc3O)N=N2)cc1OC +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][O][C],3.8876,0.46853936256,3.40104923071451 +143646,"Cc1cccc([C@H]([NH2+]C2CCCCC2)c2ccccn2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C@H1][Branch1][#Branch2][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],3.37552,0.896850616355,3.50984991715798 +236533,"Cc1cc(NC(=O)[C@H]2CCc3nc(N4CCOCC4)ncc3C2)ccc1F +",[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch2][F],2.50432,0.898132429553,2.86765743512424 +75748,"Cc1cc(N2CC[C@H](N[C@H]3CC(C)(C)Oc4cc(F)ccc43)C2=O)n(C)n1 +",[C][C][C][=C][Branch2][Ring2][Branch1][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][Ring2][Ring1][Ring1][=O][N][Branch1][C][C][N][=Ring2][Ring1][#Branch2],2.86492,0.893327460638,3.74112646837294 +239031,"COc1ccc(OC)c(NC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][=Branch2],4.4287,0.670432614216,2.22760688091894 +31953,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)NCc2cccc(-c3ccc(C#N)s3)c2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1],2.15158,0.758470811989,3.96646910618569 +95375,"CC(=O)Nc1ccc(F)c(NC(=O)[C@@H]2C[C@@H]2C)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][=C],2.3786,0.865402812553,2.55250158637298 +52173,"COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)ccn1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][Ring1],3.1517,0.858801635082,2.49840767905803 +25888,"Cc1c(C(=O)NCC[NH+]2CCCC[C@H]2C)nnn1-c1cccc2cccnc12 +",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][=N][N][Ring1][P][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],1.31102,0.708708306442,4.10097885461638 +73684,"Cc1ccc2c(c1)cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1],1.97744,0.605818492929,2.44366622157828 +43090,"C[C@H]1OCC[C@@H]1C(=O)NC[C@H](O)c1c(F)cccc1F +",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],1.5394,0.890187085108,3.53046431485253 +233483,"Cc1ccc(NC(=O)c2cc(-c3cccnc3)on2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2][C],3.60574,0.780460599416,2.00651017037357 +104303,"C[C@@H]1CCCCC[C@H]1Nc1ccc([N+](=O)[O-])c(N)n1 +",[C][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][N][=N][Ring1][#Branch2],2.9527,0.492330565108,3.07885166776625 +107169,"N#CC1(CSc2nnc(-c3ccncc3)o2)CC1 +",[N][#C][C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring1][S],2.52748,0.783007368742,2.87978613605109 +21733,"Cc1nc([C@H]2CN(C(=O)[C@@H]3C[C@@H]3c3ccc(F)cc3)CCO2)no1 +",[C][C][=N][C][Branch2][Ring1][P][C@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][C][=N][O][Ring2][Ring1][#Branch1],2.22072,0.864798466848,3.50014463144747 +15424,"CCNC(=O)[C@@H](C)Sc1ccc(NC(C)=O)cc1 +",[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],2.2617,0.805452779939,2.27795052202901 +44880,"CCC(CC)(NC(=O)NC[C@@H]1CCCOC1)C(=O)[O-] +",[C][C][C][Branch1][Ring1][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1],0.0209,0.732536667301,3.56976207361547 +54795,"NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],-0.0885,0.799429725465,1.92774650374306 +22133,"CCOc1ccc(C(=O)N2CCC[NH+]([C@H]3CCN(CC4CC4)C3=O)CC2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][P][C@H1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O][C][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2],0.827,0.80051768776,3.9750244742745 +179263,"CCN(Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.6567,0.452142180648,1.95935634102117 +43178,"C[C@@H]1Oc2ccccc2N(CC(=O)NCc2cc3ccccc3[nH]2)C1=O +",[C][C@@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Branch2][=O],2.5982,0.758188553019,2.72259102192148 +78997,"CC(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@H]1c1ccc(Cl)cc1 +",[C][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@H1][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.6722,0.613669013931,3.13124852406511 +77631,"O=C(c1ccc([N+](=O)[O-])o1)N1CCC(c2c[nH]c3ncccc23)CC1 +",[O][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C],3.0839,0.575322999621,2.53068008233049 +158547,"Cc1cccc(CN2CCc3nnc([C@H](C)NC(=O)C4CC4)n3CC2)n1 +",[C][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][C][C][=N][N][=C][Branch1][#C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Ring1][=N][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],1.62702,0.890683904738,2.89568328803375 +146244,"CCOCCN(C)C(=O)c1ccc(Cl)cc1F +",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],2.5876,0.759050263948,2.00622778585393 +235819,"Cc1c(F)cc(N)cc1S(=O)(=O)N1CCOC[C@H]1C +",[C][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C],1.12572,0.83859558573,2.96585789679682 +138038,"Cc1ccc(-n2nnnc2N[C@H]2CC[NH+]3CCC[C@@H]3C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][N][C@H1][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],0.59232,0.887315010436,4.59669754636275 +134818,"Nc1cnc(N(Cc2cccs2)C2CC2)c(Br)c1 +",[N][C][=C][N][=C][Branch1][P][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][Br][=C][Ring1][P],3.6568,0.908361758414,2.6687566024625 +156952,"C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1C(N)=O)[NH+]1CCSCC1 +",[C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][N][=O][NH1+1][C][C][S][C][C][Ring1][=Branch1],0.7345,0.71901162002,3.79888287223333 +38145,"COC(=O)Cc1n[n-]c(NC(=O)c2nc(C3CC3)n3ccccc23)n1 +",[C][O][C][=Branch1][C][=O][C][C][=N][N-1][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Ring1][N][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],0.9267,0.698129484057,3.49602913433482 +114373,"O=C(NNc1nc(-c2ccccc2)no1)c1cnn(-c2ccccc2)c1 +",[O][=C][Branch2][Ring1][Ring2][N][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O],2.6792,0.537060212396,2.27852958936376 +153404,"CC(C)N1C(=O)C[C@@H](NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1=O +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][=Branch1][=O],2.3124,0.832191967872,2.95537976796995 +10680,"CC1(C)C[C@@H]1[NH2+]Cc1ccc(C(=O)[O-])cn1 +",[C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][NH2+1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2],-0.693,0.761657486946,4.53353741388844 +206907,"C[C@H]1CCC[C@@H](NC(=O)COCC(F)(F)F)C1 +",[C][C@H1][C][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S],2.2602,0.836017880236,3.01989801814136 +164221,"CC(=O)c1ccc(NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1C +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C],3.95662,0.608733093072,2.57721716423886 +9705,"Cc1ccc(OCC(=O)O[C@H](C)[C@H]2CCOC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1],2.65044,0.773949506805,3.00730676346482 +43466,"CSC[C@@H](CCO)NC(=O)Nc1c(C)cc(Br)cc1C +",[C][S][C][C@@H1][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C],3.30144,0.715984032296,2.98247271246464 +209809,"CCOC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S],2.6327,0.928928692634,1.71036669735525 +27159,"CS(=O)(=O)NCCNC(=O)c1ccccc1I +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I],0.5702,0.600947633265,2.02234651495092 +184080,"Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][Cl],3.68262,0.508934597056,2.23000895998276 +124946,"C[C@H]1[C@H](C)S(=O)(=O)CCN1C(=O)c1ccnc(OC(C)(C)C)c1 +",[C][C@H1][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O],1.9065,0.826733047909,3.77122065277483 +204604,"N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccncc2)cc1Cl +",[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Cl],3.13248,0.843078885448,2.75026461904112 +225483,"C#C[C@@H](NC)C1([NH+]2CCCC2)CCCC1 +",[C][#C][C@@H1][Branch1][Ring1][N][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][#Branch2],0.1991,0.647915271513,5.38233028632435 +96827,"CN(Cc1cccs1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 +",[C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][P],4.4686,0.476823691695,2.47430525177885 +248671,"Cn1ncc2c(=O)n(Cc3ccc(NN)nc3)nnc21 +",[C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][N][N][N][=C][Ring1][Branch2][N][=N][C][=Ring1][S][Ring2][Ring1][Ring1],-0.7461,0.497213792739,2.61620729336715 +11591,"Cc1nc(-c2ccc(NC(=O)Nc3ccc4nsnc4c3)cc2)cs1 +",[C][C][=N][C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][Branch2],4.76722,0.522526434717,2.2408126692641 +122373,"Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(Br)o1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1],1.96632,0.941136612056,2.44524776009256 +148974,"Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 +",[C][C][=C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][=C],3.76714,0.579444278395,3.38337365234981 +156396,"COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc([N+](=O)[O-])c1[O-] +",[C][O][C][=C][C][Branch2][Ring1][O][/C][=C][Branch1][Ring1][\C][#N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][O-1],4.1731,0.351498451027,2.88253239673367 +54085,"CCC[C@H](NC(=O)c1ccc(O)c(Cl)c1)C(=O)N1CCc2sccc2C1 +",[C][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],3.5905,0.79612041362,2.79380273951895 +54564,"Cc1csc([C@@H](C)NC(=O)N2CCC[NH+](CCCc3ccccc3)CC2)n1 +",[C][C][=C][S][C][Branch2][Ring1][S][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][#Branch2],2.44552,0.799633945189,4.02373882340253 +35357,"CC1=C2C(=O)CCCC2=N[C@@H]1C(=O)N(C)Cc1ccc(OC(F)F)cc1 +",[C][C][=C][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=N][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],3.1391,0.79764185812,3.39608640653686 +249315,"CCCSC[C@H](O)[C@H](C)CC +",[C][C][C][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C],2.5366,0.626506140034,3.4007666359356 +163492,"CCn1c(SCC(=O)Nc2cc(C)n[nH]2)nc2ccsc2c1=O +",[C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O],2.24022,0.54556213319,2.81739610433478 +54157,"CC(=O)Nc1cccc([C@H](C)[NH2+]Cc2ccnn2C)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C@H1][Branch1][C][C][NH2+1][C][C][=C][C][=N][N][Ring1][Branch1][C][=C][Ring1][S],1.2031,0.870118266561,3.57566639378332 +153379,"COc1cccc(S(=O)(=O)[C@@H](C)C(=O)NCC(C)C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C],1.6296,0.873692172654,2.52391436703649 +98586,"Cc1nc(CN2C[C@H]3C[NH2+]C[C@@H]3C2)no1 +",[C][C][=N][C][Branch1][=C][C][N][C][C@H1][C][NH2+1][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][=N][O][Ring1][=C],-0.99698,0.712992130912,4.64173527568848 +201211,"CN(CC(N)=O)C(=O)C[C@@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C +",[C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C@@H1][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][C][C],-0.31,0.765513926083,3.04462008303764 +86711,"C[C@H](Cn1cccn1)OC(=O)c1scnc1C1CC1 +",[C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1],2.4625,0.787271792375,3.41107509136695 +10592,"CC(=O)N(c1nccs1)C1CCCCC1 +",[C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],2.8287,0.768303342691,2.4173248898236 +139281,"CCCCC(=O)NNC(=O)c1cccc(S(C)(=O)=O)c1 +",[C][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2],1.0413,0.805346316302,1.86027476975041 +17034,"Cc1cc(C)n(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][=N],4.11994,0.626640786077,2.55032760739882 +95875,"Cc1ccc(C)c(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring1],2.61494,0.577424687244,4.00964270353447 +22090,"CCC[C@@H](C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1)n1cccc1 +",[C][C][C][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][Ring1][P][N][C][=C][C][=C][Ring1][Branch1],2.5595,0.739075657614,3.35245762412903 +13098,"O=C1/C(=C\c2cc3ccccc3o2)SC(=S)N1c1ccc(F)cc1 +",[O][=C][/C][=Branch1][#C][=C][\C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][C][=Branch1][C][=S][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.9777,0.459411746583,2.27519668358868 +80523,"C[C@H]1SCCC[C@H]1[NH2+]Cc1ccc(N(C)C)cc1 +",[C][C@H1][S][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2],2.1001,0.902979765613,4.24397879225534 +54535,"CC(=O)N1CC[C@]2(O)CCN(C(=O)Cc3cc(C)ccc3C)C[C@@H]2C1 +",[C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1],1.67774,0.895100088204,3.2502271540828 +123728,"C[NH+](C)[C@@H](CNC(=O)NNC(=O)c1cccc2ccccc12)c1ccco1 +",[C][NH1+1][Branch1][C][C][C@@H1][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1],1.2626,0.518199620935,3.41859206972042 +155120,"C[C@H](c1ccccc1F)N(C)C(=O)CC[C@@H]1CCCO1 +",[C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][O][Ring1][Branch1],3.3043,0.812865368582,2.88830896126701 +43471,"CCCN1CC(=O)N2[C@@H](CC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccccc2C)C1=O +",[C][C][C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][O][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2][=O],-0.17748,0.819164538842,4.35512500219219 +186626,"CC(C)NC(=O)CNS(=O)(=O)c1ccc(C(C)(C)C)cc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2],1.787,0.876356477828,1.94941928476783 +76328,"O=C1C[C@@H](C(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCCO3)O1 +",[O][=C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][#Branch1],2.0745,0.779786945377,3.14722640942603 +56129,"CC(=O)Nc1c(C)cc(N[C@H]2C[NH+](Cc3ccccc3)C(C)(C)C2)cc1C +",[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch2][N][C@H1][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][C],3.30974,0.746804721584,3.9157209299114 +203227,"CS(=O)(=O)CCC(=O)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],2.2032,0.709383812336,2.75234498965288 +32294,"Cn1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cn1 +",[C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][C][=N][Ring2][Ring1][#Branch1],3.2198,0.610411066013,2.31423610069332 +94748,"COc1ccc(N2CCCN(C(=O)[C@@H](C)n3ccnc3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1],2.1916,0.865808210288,2.61104557390603 +78249,"COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(CC[NH+]2CCCC2)[C@H]1c1ccncc1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1],0.2886,0.65984438989,4.22886813815812 +185527,"C=CCO[C@H](C)C(=O)Oc1cccc(-n2cccn2)c1 +",[C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O],2.3688,0.460362193781,2.88872898776829 +148976,"CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CC[C@H](C)C2 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][S][C][=C][Ring1][S][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],2.4807,0.506552749219,3.00371991549366 +22669,"C[C@@H](c1nc(C(C)(C)C)no1)[NH+]1CCC(OCc2ccccc2F)CC1 +",[C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][NH1+1][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C],2.8313,0.882543031284,4.00355827165805 +120870,"CC[NH+]1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][O][C][=N][C][=N][C][Branch1][S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][C][C][Ring2][Ring1][Branch2],-0.15108,0.573805364933,3.38038437511855 +226960,"CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC#N +",[C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][#N],3.03018,0.584901073618,2.95512696679956 +39302,"C/C(=C/C(=O)Nc1cn(C)nc1-c1ccccc1)c1ccc(F)cc1 +",[C][/C][=Branch2][Ring1][=Branch2][=C][/C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.2682,0.694466334696,2.21585665329474 +248098,"Cc1ccccc1[C@@H](Cc1ncnn1C(C)C)C(=O)[O-] +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=C][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1],1.24362,0.830523076384,3.28178865652059 +115493,"COc1ccc(C(=O)NCC(N)=S)cc1O +",[C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=S][C][=C][Ring1][=N][O],0.4167,0.678240907664,2.00210017481166 +108390,"COc1ccc2[nH]cc(CC(=O)NC[C@](C)(O)c3ccsc3)c2c1 +",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],2.8044,0.639519864837,2.99479718712657 +51702,"Cc1cc(C)cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C],3.05644,0.505543865675,2.22948803149146 +11354,"C[C@](O)(CCC[C@H]1CCCO1)c1cc(F)cc(F)c1 +",[C][C@][Branch1][C][O][Branch1][O][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2],3.5216,0.866242809062,3.20396864889833 +152899,"Cn1nccc1C(=O)NC1CC[NH+](CC2(c3ccc(Cl)cc3)CCC2)CC1 +",[C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][C],1.9725,0.828179849233,3.51993315464521 +130796,"O=C(Nc1ccccc1O)c1ccc2ncsc2c1 +",[O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2],3.2542,0.691125991317,1.96266069177627 +111347,"CO[C@H](CNC(=O)C1CC[NH+](C)CC1)c1cccc(Cl)c1 +",[C][O][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.0684,0.865530485838,3.82718006814423 +70529,"C[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 +",[C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C],4.1611,0.683351845595,2.40353981820518 +143657,"O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1C[C@H]1CCCO1 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][C@H1][C][C][C][O][Ring1][Branch1],4.6303,0.417283774887,2.58541717576763 +154153,"Cc1ccccc1-n1ncc(C(=O)NNC(=O)CC(C)C)c1C1CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring1][#C][C][C][C][Ring1][Ring1],2.86522,0.815676385696,2.29573417932046 +175511,"O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)OCc1ccccc1 +",[O][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5525,0.772473176255,2.37328657521492 +100793,"CC[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 +",[C][C][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][C][C][C][C][C][Ring1][=Branch1],3.44692,0.605892528416,4.27871886431547 +118271,"COC(OC)[C@H](C)NC(=O)[C@](C)(N)C(F)(F)F +",[C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F],0.3897,0.714836526049,3.81861798947437 +116111,"Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Cl)c(Cl)c1 +",[C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.80922,0.786664962747,2.21004645645429 +231122,"COc1cccc([C@H]2N=[NH+]C(=S)N2/N=C/c2ccc(OC(C)=O)c(OC)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C@H1][N][=NH1+1][C][=Branch1][C][=S][N][Ring1][=Branch1][/N][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch2],1.7951,0.347445006891,3.62537682785076 +115867,"Nc1cccc(COc2cc(F)c([N+](=O)[O-])cc2F)n1 +",[N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][Ring1],2.4292,0.685975949767,2.35497873245438 +3264,"CCOC(=O)[C@H]1CCCC[NH+]1Cc1cc(=O)oc2cc(CC)c(Cl)cc12 +",[C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][=C][Ring1][=Branch2],2.5093,0.640329746291,4.23579738061396 +112584,"COC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1Cl +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],4.39912,0.799976791979,2.27775211094533 +50482,"CC(=O)C[C@H]1CCCCCN1C(=O)c1ccc(C)c(Cl)c1 +",[C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2],4.01232,0.815656969467,2.4957000070014 +170354,"Cc1ccsc1CC[NH2+]C[C@@]1(O)CCCN(CC2CCCCC2)C1=O +",[C][C][C][=C][S][C][=Ring1][Branch1][C][C][NH2+1][C][C@@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O],2.09622,0.730172837344,3.86389853786523 +114012,"O=[N+]([O-])c1ccc(CN2CCN(CCn3cc[nH+]c3)CC2)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],1.0282,0.597616382824,3.01669729306568 +28766,"[S-]c1cc(-c2ccccc2)nc(-c2cnccn2)n1 +",[S-1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C],2.5064,0.525473094697,2.74156020726078 +229203,"COc1ccccc1/C=C/C=C1\N=C(c2c(-c3ccccc3)noc2C)OC1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][\N][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][O][C][Ring1][P][=O],4.55932,0.453809425887,2.60896656987287 +17928,"Cc1ccccc1C1=C[C@H]([C@H]2NC(c3cccc(F)c3)=NO2)N=N1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@H1][Branch2][Ring1][Branch1][C@H1][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][N][=N][Ring1][P],3.61712,0.914107697888,4.02927388195351 +170469,"O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc2nnnn2c1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2],2.2315,0.597529389696,2.46575654025375 +120226,"O=C(c1ccccc1)C1CCN(c2nccc(Oc3ccc(F)cc3)n2)CC1 +",[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2],4.5073,0.585885564272,2.11876889550694 +208523,"Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(Br)c2)c(=O)n(C)c1=O +",[C][N][C][Branch1][C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O],0.868,0.441480589303,2.43516861034278 +64894,"C[C@@H]1CCCC[C@@H]1[NH+]1CCC(NCCc2nncn2C2CC2)CC1 +",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH1+1][C][C][C][Branch1][S][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P],1.3711,0.83600271868,4.54995454129417 +92310,"C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)[NH+](C)C)cc2)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=N],1.5618,0.69915226799,3.92463031359452 +222294,"CC(C)OC(=O)N1CCC([NH2+][C@H]2CCCc3sccc32)CC1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][NH2+1][C@H1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][C][Ring1][S],2.6983,0.92535020881,3.91845280173249 +215500,"COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][#C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P],4.594,0.346578632844,2.34605640782294 +62765,"Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2c(Cl)cccc2n1C +",[C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C],4.94564,0.511386600686,2.21330978419528 +56724,"c1cc(-c2cscn2)cc(N2CCC([NH2+]CCc3cccs3)CC2)c1 +",[C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][NH2+1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch2],3.6465,0.699457596437,3.31349431309972 +161164,"CC(C)c1ccc(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N],2.9383,0.606747034157,2.3017151124183 +62995,"CCc1noc(CN(C)c2cc[nH+]c(C(=O)NCc3ccccc3)c2)n1 +",[C][C][C][=N][O][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=C][C][=NH1+1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][=N][Ring2][Ring1][Branch2],2.0125,0.706475374076,3.18373718177135 +17901,"CC[C@H]1CC[C@@H]([NH+](CC(=O)OC)C2CCOCC2)C1 +",[C][C][C@H1][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P],0.802,0.763573351241,4.76028072638888 +84366,"CCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccs1)C2 +",[C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S],2.4935,0.85673516866,3.18241003865895 +231849,"CCC[C@H]1C[NH2+]C(C)(C)CN1Cc1nccs1 +",[C][C][C][C@H1][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=N][C][=C][S][Ring1][Branch1],1.4694,0.891151986396,4.28595426814453 +147766,"Cc1cc2ccccc2n1CC(=O)Nc1ccccc1C[NH+](C)C +",[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C],2.23292,0.74460301393,2.76675836960088 +131537,"C[C@H](N[C@@H](c1cccc(Cl)c1)C1CCCC1)c1nccs1 +",[C][C@H1][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1],5.3786,0.773805381173,3.10784303743367 +181525,"CS(=O)(=O)N1CCCN(CCOc2ccccc2)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S],1.0327,0.825875303938,1.80964211118091 +7712,"CNC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)c(Cl)c1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2],3.1961,0.762625218705,2.21487196482918 +138536,"CO[C@@]1(C)C[C@@H](N(C)Cc2cc(=O)n3nccc3[nH]2)C1(C)C +",[C][O][C@@][Branch1][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][C][Branch1][C][C][C],1.658,0.94064387698,4.39378124833706 +85147,"Cn1c(S[C@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCC3 +",[C][N][C][Branch1][N][S][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][=N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Ring2][Ring1][C][=O][C][C][C][Ring1][Branch2],2.2445,0.846807226574,3.1541295571799 +195220,"COCc1ccccc1[C@H](O)[C@@]1(C#N)CCOC1 +",[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][#N][C][C][O][C][Ring1][#Branch1],1.79668,0.887047273416,3.73160322664448 +140712,"CCN(Cc1ccccc1C)C(=O)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2 +",[C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2],3.61862,0.826180093066,2.78498267648208 +95511,"Cc1cn(C)nc1C(=O)N(Cc1cccnc1)c1nc2c(C(C)C)cccc2s1 +",[C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][S][Ring1][N],4.70362,0.461201209475,2.6559765537914 +40276,"O=C(/C=C(\[O-])c1ccc2c(c1)OCO2)C(F)(F)F +",[O][=C][Branch2][Ring1][Branch1][/C][=C][Branch1][C][\O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],1.2479,0.599054589171,2.94718120307198 +72328,"O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +",[O][=C][Branch2][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],4.3251,0.716323681934,1.9556551816124 +87585,"CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCCCCC2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][N],1.4547,0.789538260406,4.1678533206848 +67527,"COc1cccc2cc(C(=O)N3CCC[C@H]3C[NH+]3CCCCC3)oc12 +",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1],2.1148,0.928546317388,3.85065546621086 +82956,"CC(C)C[C@H]1COCCN1C(=O)NC[C@@H]1C[NH+](C)CCN1C +",[C][C][Branch1][C][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][NH1+1][Branch1][C][C][C][C][N][Ring1][#Branch1][C],-0.7284,0.751696995378,4.6447801925942 +136795,"Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][Cl],1.58452,0.837064555429,1.84234572426507 +208308,"CCCC1=NN2C(=N)/C(=C/c3ccc(O)cc3)C(=O)N=C2S1 +",[C][C][C][C][=N][N][C][=Branch1][C][=N][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][S][S][Ring2][Ring1][Ring1],2.81147,0.834102286929,2.75507000731083 +21632,"O=C(Nc1ccc(F)c(F)c1F)c1cc2c(s1)CCC2 +",[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1],3.9064,0.809074929917,2.2034759602266 +5626,"COCCCN(C)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1 +",[C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N],3.0661,0.756444371197,2.5054244329493 +13565,"COC(C)(C)C[C@@H](C)NC(=O)NC1CCC(O)CC1 +",[C][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1],1.7927,0.719459530579,2.98488142620858 +171147,"CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1628,0.825707634935,1.90636284989691 +33982,"COc1cc(C)ccc1NC(=O)N1CC[C@@H](C)C[C@H]1C +",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C],3.65592,0.87155545738,2.75042410612216 +102960,"COc1cc(OC)cc(-c2ccc(C(=O)[O-])o2)c1 +",[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][=C][Ring1][S],1.3273,0.823540083501,2.48431942599192 +160767,"CCNC(=O)c1ccc(N(C)CCS(C)(=O)=O)[nH+]n1 +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][NH1+1][=N][Ring1][=C],-0.8738,0.768671567354,3.65073944126207 +230828,"COC[C@@H](C)NC(=O)NCCC(=O)Nc1ccc(C)cn1 +",[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1],1.05272,0.710204259541,2.56156950302262 +131073,"C=CCn1c([O-])c2ccc(C(=O)NC(C3CC3)C3CC3)cc2nc1=S +",[C][=C][C][N][C][Branch1][C][O-1][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][C][Ring1][S][=N][C][Ring2][Ring1][Branch1][=S],2.94379,0.63367420077,3.11254488166159 +65258,"CC(C)(C)n1cc(NC(=O)N2CCCC[C@H]2Cc2ccccc2)cn1 +",[C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1],4.2672,0.870145029287,2.785698619122 +63413,"O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c(F)cccc1Cl +",[O][=C][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][Ring1][=N][C][=Branch1][C][=O][C][N][Ring2][Ring1][C][/N][=C][/C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.09,0.65134791901,3.30387346046653 +101529,"CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)Cc1ccc[nH]1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1],0.8776,0.830218003525,3.07486924676222 +178131,"CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)NC1CC1 +",[C][C][N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][N][=C][Ring1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1],2.7119,0.799856785905,2.38151662079203 +89533,"C/[NH+]=C(/NC[C@H]1C[C@@H]1c1ccccc1)N[C@@H]1CC[C@H](SC)C1 +",[C][/NH1+1][=C][Branch1][S][/N][C][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][#Branch1],1.3198,0.572558041145,4.43232677665201 +190897,"O=c1c2nnc3ncnn3c2ccn1-c1ccc([N+](=O)[O-])cc1 +",[O][=C][C][N][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][N][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.7316,0.401722127795,2.66170620654027 +24112,"Cc1cccnc1CN1C[C@@H](C)[C@@H]1c1ccccc1 +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],3.58302,0.809209882127,3.00632256894055 +71106,"C[NH2+][C@@H](C)c1ccc(S(=O)(=O)NC[C@]2(C)CCCO2)cc1 +",[C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][P],0.7882,0.828778945902,3.99717676357186 +143189,"C(=N/c1cccn2cc(-c3ccccc3)nc12)\c1cccs1 +",[C][=Branch2][Ring1][=Branch2][=N][/C][=C][C][=C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][\C][=C][C][=C][S][Ring1][Branch1],4.8134,0.477341078551,2.53478629424969 +107624,"C[NH2+][C@@H]1[C@@H](Sc2ccccc2F)CCC1(C)C +",[C][NH2+1][C@@H1][C@@H1][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][=N][Branch1][C][C][C],2.6682,0.873679459803,4.25129437479118 +75899,"CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)c1cnc3c(C)cccn3c1=O)CC2 +",[C][C][O][C@@H1][C][C@@H1][Branch1][C][O-1][C][Ring1][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2],0.76302,0.809517677664,4.2342307295757 +196243,"COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc(C)cc3)[C@@H]1CC2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#C][C][C][Ring2][Ring1][Ring2],3.87352,0.80942187194,3.04424296264656 +226567,"COC[C@@](C)(CCO)[NH2+]Cc1nnsc1Cl +",[C][O][C][C@@][Branch1][C][C][Branch1][Ring2][C][C][O][NH2+1][C][C][N][=N][S][C][=Ring1][Branch1][Cl],0.0424,0.75163246865,4.62720364416979 +221758,"Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2ccccc2n1 +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],3.84592,0.428784391874,2.13228008233049 +83554,"C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O +",[C][=C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][NH2+1][C@@H1][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O],0.6895,0.791575076459,4.71852976939799 +234395,"Cc1cc(C[C@H](C)N[C@H]2CCOc3ccc(F)cc32)n[nH]1 +",[C][C][=C][C][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][C][N][C@H1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=N][NH1][Ring2][Ring1][Ring2],2.90162,0.902092195273,3.35907381927478 +137311,"CCC[C@H]1C(=O)NCCN1Cc1cn(Cc2ccccc2)nc1-c1cccnc1 +",[C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1],3.0939,0.66610379013,2.93266572999714 +97883,"COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],4.14,0.560012786122,1.76966100620112 +152010,"O=C(c1cnccn1)N1CC(C(=O)N(Cc2ccccc2)Cc2ccccc2)C1 +",[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1],2.7776,0.649578304708,2.15611492152122 +233266,"O=C(NN1CCOCC1)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)[O-] +",[O][=C][Branch1][#Branch2][N][N][C][C][O][C][C][Ring1][=Branch1][C@H1][C@H1][C][=C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O-1],-1.0719,0.699750188909,4.98854903667501 +34574,"COc1cc(NCc2cnc(-c3cccnc3)s2)cc(OC)c1 +",[C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1],3.8344,0.722110418595,2.25919694863399 +159735,"C[NH+]1CCC(N(Cc2ccco2)C(=O)NCCC2CCCCC2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],2.4387,0.829333772446,3.37873701067612 +11498,"C[C@H](CNC(=O)NCc1cnn(C)c1)c1nc(-c2ccccc2)no1 +",[C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O],2.073,0.718845626594,2.80340046094216 +15357,"Cc1nc(CCC[S@](=O)Cc2cnc(C)s2)cs1 +",[C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][S@][=Branch1][C][=O][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][Ring1][P],3.09794,0.812742597382,3.47986238831399 +47969,"CCC[C@@H]1CC[C@H](C#N)[C@H]([NH+](C)CC)C1 +",[C][C][C][C@@H1][C][C][C@H1][Branch1][Ring1][C][#N][C@H1][Branch1][#Branch1][NH1+1][Branch1][C][C][C][C][C][Ring1][N],1.62958,0.755113043372,5.02957076083015 +144659,"C[C@H]1C[C@H](C)C[NH+](C(C)(C)CNC(=O)NCc2cccs2)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Branch1],1.8867,0.765599274793,4.31659540974942 +118831,"O=C([C@@H]1CCCC[NH+]1Cc1ccccc1OCC1CC1)N1CCOCC1 +",[O][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][N][C][C][O][C][C][Ring1][=Branch1],1.2716,0.841589442548,3.98731721867064 +121923,"C[NH2+][C@@H]1c2ccccc2CCC[C@H]1SCC[NH+](C)C +",[C][NH2+1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C@H1][Ring1][O][S][C][C][NH1+1][Branch1][C][C][C],0.5035,0.76848520656,4.9375681167261 +93161,"O=C(Cc1ccc2ccccc2c1)N[C@@H]1CCc2ccccc2C1 +",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],4.056,0.747449596683,2.33972265714123 +48271,"Cc1nc(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1 +",[C][C][=N][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][S][Ring2][Ring1][#Branch1],2.85162,0.832876146566,2.19708577102299 +24079,"CN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=S +",[C][N][C][=Branch1][C][=O][C][=Branch1][S][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=S],0.7865,0.267240154118,2.78528560671219 +221667,"Cc1ccc2nc(C)cc(C(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)c2c1 +",[C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],3.05976,0.731829966749,2.06005744179302 +95492,"COc1ccc([C@@H]2C[C@@H](C)[NH+](CC(=O)NCc3cccs3)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C@@H1][C][C@@H1][Branch1][C][C][NH1+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1],1.8338,0.8445122426,4.06709647091235 +137973,"CCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N2CCNC2=O)C1 +",[C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N],1.57202,0.864568610837,2.80528507632677 +228161,"C[C@@H](c1ccccc1F)N(C)C(=O)c1cn(Cc2cccnc2)nn1 +",[C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N],2.6937,0.713745781537,2.77834260612092 +168575,"CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)n1 +",[C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1],4.0426,0.306070854323,2.75464284389319 +42288,"CC(C)C[C@@H]1C[NH+]=C(N)N1C1CCCC1 +",[C][C][Branch1][C][C][C][C@@H1][C][NH1+1][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1],0.0546,0.710501263813,4.09384937653646 +17486,"C[C@H]1CCN(C(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)C[C@H]1O +",[C][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring1][=N][C][C@H1][Ring2][Ring1][Branch1][O],3.022,0.892255592566,3.11686631797029 +51093,"CC(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=C][Ring2][Ring1][Ring2],2.6094,0.696501724637,2.44671219300562 +32707,"Cc1ccc(C(=O)N2CCCC[C@H]2c2ccccn2)cc1N1CCNC1=O +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][C][C][N][C][Ring1][Branch1][=O],3.28702,0.893352338181,2.84646216885206 +176922,"CCC[NH+](C)C[C@H]1CCN(C(=O)c2sccc2-n2c(C)ccc2C)C1 +",[C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1],2.54244,0.841366001174,4.21418440205222 +225075,"CNS(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P],2.3255,0.795083125434,1.75689631004035 +11157,"C=CCSC1=NC(=O)[C@@H]2C(=N1)NC(C)=C(C(=O)OCC)[C@H]2c1ccccc1 +",[C][=C][C][S][C][=N][C][=Branch1][C][=O][C@@H1][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0406,0.617380111956,3.85703818497213 +113395,"CC[C@H](NC(=O)CC[C@H]1CCCOC1)c1cccc([N+](=O)[O-])c1 +",[C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.3689,0.604876109935,2.98484896589928 +158672,"Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1ccccc1 +",[C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Branch1][C][C][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1],2.59264,0.53079656862,2.18344675522235 +138347,"CC1CCN(c2ccc(C(=O)OCCC(=O)N(C)C)cc2[N+](=O)[O-])CC1 +",[C][C][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][=Branch2],2.4662,0.437541021728,2.27185289141382 +67670,"Cc1cc(C)c(C(=O)C[n+]2ccn(C)c2C(=O)c2cccs2)cc1C +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][N+1][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][C],3.41326,0.51048031946,2.99500708901945 +232363,"COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C#N)cc1 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],2.70838,0.864404582179,2.06346450670165 +220853,"CC(C)CCNC(=O)NC[C@@H](C)[NH+]1CCC(C)CC1 +",[C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH1+1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],1.035,0.672395121939,4.14930615645571 +225222,"O=C(COc1ccc(F)cc1F)c1ccc2c(c1)CCCC2 +",[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],4.1053,0.76475300467,1.948681598945 +147526,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][Ring2][Ring1][=Branch2],-0.4405,0.774051490761,3.83063355547108 +128944,"CC(C)COc1ccc(NC(=O)[C@@H]2CCCN2C(N)=O)cc1Cl +",[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P][Cl],2.8564,0.858213187323,2.53187581092616 +45990,"CCn1c(C[NH+]2CCCC2)nnc1C1CC[NH+](Cc2coc(C)n2)CC1 +",[C][C][N][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][O][C][C][C][NH1+1][Branch1][N][C][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=N],-0.26438,0.770259305263,4.91055479310739 +28424,"O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1ccc(Cl)cc1Cl +",[O][=C][Branch1][S][N][C@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],1.4178,0.8670358371,3.62936565124287 +209,"CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][#C],2.14712,0.838794932463,1.92629326791891 +154886,"O=c1n(CCl)nc2ccccn12 +",[O][=C][N][Branch1][Ring1][C][Cl][N][=C][C][=C][C][=C][N][Ring1][O][Ring1][=Branch1],0.6923,0.621444313775,2.5978171270187 +84213,"C[C@@H](Cn1cccn1)NC(=O)NC[C@H](O)C[NH+]1CCCCC1 +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C][Ring1][=Branch1],-0.9995,0.547588334134,4.4649483911942 +230106,"C[C@H]1CCCN(C(=O)NCC(N)=[NH2+])C1 +",[C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=NH2+1][C][Ring1][=N],-1.4558,0.397085657791,3.43330470924307 +202974,"CCc1ccc(Cl)c(CC)c1NC(=O)NCc1nnc2n1CCCCC2 +",[C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1],4.1044,0.79464787977,2.48831971815389 +41004,"CCc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)N3CCCC3)n2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],5.3393,0.476125194855,2.16115139591009 +18785,"COc1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@@H](c3ccccc3O)[NH2+]2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][NH2+1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2],4.3596,0.609450250709,3.71286090589843 +11734,"Cn1c(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)n[nH]c1=S +",[C][N][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P][=N][NH1][C][Ring2][Ring1][=Branch1][=S],2.97879,0.697189166817,2.57772711837129 +85041,"C[C@H](C(=O)NN)[NH+](C)CCc1cccs1 +",[C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1],-0.8163,0.366721230084,4.4407546684908 +59025,"Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][Branch2],2.43654,0.775443542199,2.18050410724923 +229937,"O=C(CSc1ccc2c(c1)OCCCO2)NCCc1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.438,0.784274861984,2.07798948696695 +75646,"CCCC1=C(C(=O)OCC)[C@@H](c2cccc(C)c2)NC(=S)N1 +",[C][C][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring1],3.13112,0.636549201733,2.85877548233058 +116084,"Cc1nc(C(=O)NC2CCC(C(=O)OC(C)(C)C)CC2)c(=O)[nH]c1C +",[C][C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][#Branch1][C],2.01704,0.81710716051,2.54398005362785 +42889,"Cc1c(CCC(=O)NCc2ccnc(OC3CCC3)c2)cnn1C +",[C][C][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=N][N][Ring2][Ring1][=Branch1][C],2.30382,0.847982360761,2.43109298498549 +161144,"COc1ccccc1CNC(=O)CS(=O)(=O)c1ccc(C)cc1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.09372,0.882110072091,1.82541477297383 +120345,"[S-]c1nnc(C2CCCCC2)n1/N=C/c1ccco1 +",[S-1][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][/N][=C][/C][=C][C][=C][O][Ring1][Branch1],2.7068,0.635212160483,3.24487531715089 +138507,"C[C@H]1OCC[C@@H]1C(=O)N(C)c1ccc(C#N)cc1 +",[C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],1.94608,0.803094556769,3.30094793252683 +184213,"C[C@@H]1CC[C@@H](Nc2ccc(S(N)(=O)=O)c(N)c2)[C@H](C)C1 +",[C][C@@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][N][=C][Ring1][O][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1],2.1528,0.747020091043,3.36709373210195 +133421,"CCN(CC)C(=O)c1cccc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)c1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],2.86552,0.684331130991,3.13518670727221 +149660,"COC(=O)[C@@]1(F)CCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1 +",[C][O][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch1],2.6293,0.781125505236,2.73687123017292 +127699,"CCC[NH2+][C@@H](c1cncnc1)[C@@](C)(CC)N1CCOCC1 +",[C][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][Ring1][C][C][N][C][C][O][C][C][Ring1][=Branch1],0.992,0.826042830093,4.44633843465939 +68112,"CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)N2CCCCC2)c1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C],3.1718,0.795377137386,2.05967546133268 +107155,"Cc1csc([C@@H](C)NC(=O)NC[C@H](C)[NH+]2CCc3ccccc3C2)n1 +",[C][C][=C][S][C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch2],1.84142,0.768046663912,4.34709681463508 +29773,"COC[C@H]1CN(c2ccc(Cl)cn2)CCO1 +",[C][O][C][C@H1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][O][Ring1][=N],1.5866,0.813565009444,2.71177830212053 +23966,"Brc1cccc([C@H]2CC(c3ccc(I)cc3)=Nc3ncnn32)c1 +",[Br][C][=C][C][=C][C][Branch2][Ring1][O][C@H1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1],4.7591,0.476214206614,3.0086584581297 +79148,"CC(C)Oc1ncnc(N(C)[C@H]2CCS(=O)(=O)C2)c1N +",[C][C][Branch1][C][C][O][C][=N][C][=N][C][Branch2][Ring1][C][N][Branch1][C][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][#C][N],0.4693,0.880319674982,3.28278809708003 +243045,"O=C(NCCc1ccco1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1 +",[O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P],2.7863,0.670528567847,2.21575673106879 +35849,"Cc1ccc(CCC(=O)NCCc2nc3ccc(F)cc3n2C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch2],3.31232,0.735604630098,2.01810822425898 +75674,"COc1ccc([C@@H](NC(=O)c2ccc3c(c2)nnn3C)C2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],2.8746,0.730674501509,2.83309181216322 +62441,"C[NH2+][C@]1(C(N)=O)CCC[C@H]1CCSC1CCOCC1 +",[C][NH2+1][C@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C@H1][Ring1][Branch2][C][C][S][C][C][C][O][C][C][Ring1][=Branch1],0.5061,0.762584293622,4.6142681167261 +47172,"CC[C@H](O)C[NH+](CC(F)(F)F)C1CCC1 +",[C][C][C@H1][Branch1][C][O][C][NH1+1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring2],0.757,0.722324071532,4.88519923480629 +217003,"Cc1ccc2oc(-c3ccc4c(c3)OCO4)c/c(=[NH+]/[C@H](C)C(=O)[O-])c2c1 +",[C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][/C][=Branch1][O][=NH1+1][/C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],0.25662,0.749012921391,3.74418869343915 +131676,"CCc1nn(C)c(OC)c1CN[C@H](C)c1ccnc(Cl)c1 +",[C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C@H1][Branch1][C][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.8903,0.827039347883,3.15369549771758 +111631,"Cc1cc2ncc([C@@H](C)[NH2+][C@H]3CCc4c(O)cccc43)c(C)n2n1 +",[C][C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][NH2+1][C@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1],2.36364,0.778061529607,4.19456042364711 +71370,"COc1cc(C2=Nn3c(nnc3-c3ccc4ccccc4c3)SC2)cc(OC)c1OC +",[C][O][C][=C][C][Branch2][Ring1][S][C][=N][N][C][=Branch2][Ring1][Ring2][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][C][Ring2][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],4.4822,0.442915790869,2.56709908821778 +146036,"CC(=O)CC(=O)Nc1ccc(C2=NCCO2)cc1 +",[C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][O][Ring1][Branch1][C][=C][Ring1][O],1.381,0.824663418518,2.31438465676114 +156559,"Cc1ccc2c(c1)=C[C@@H](CN(C(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)[NH+]=2 +",[C][C][C][=C][C][C][Branch1][Ring2][C][=Ring1][=Branch1][=C][C@@H1][Branch2][Ring1][P][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1+1][=Ring2][Ring1][=Branch2],1.48042,0.866864574621,3.78694403917866 +176739,"CN1C(=O)NC2(CCN(C(=O)CCCc3nc4cc(Cl)ccc4n3C)CC2)C1=O +",[C][N][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=O],2.0922,0.774625041007,3.07983294970554 +165840,"CCN(C(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)C1CCCCC1 +",[C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1],4.40434,0.73756911263,3.11274103275738 +225192,"Cc1noc(C)c1CN[C@H](C)c1ccccc1C(F)(F)F +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],4.16104,0.884978616595,2.72131592212076 +139022,"Nc1ccc(SCc2nc(-c3ccco3)no2)cc1F +",[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][C][F],3.3432,0.575606884263,2.45244523836226 +138000,"CCN(C(=O)c1ccc(F)cc1)C1CCCC1 +",[C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],3.2304,0.774966379456,1.78560888953286 +65658,"CCC(CC)N(C)c1nc(C(F)(F)F)ccc1/C(N)=N/O +",[C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][/C][Branch1][C][N][=N][/O],2.8197,0.376980502663,2.8678321519007 +224442,"CC(C)(C)n1ncc2c(=O)[nH]c(NCC3([NH+]4CCSCC4)CCCC3)nc21 +",[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][N][C][C][Branch1][=Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O][=N][C][=Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1],1.231,0.73930170907,4.27439029750236 +176518,"O=C(Cc1cccc2ccccc12)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1 +",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C],4.3623,0.504542206044,2.00292352899643 +122324,"Cn1cc(Br)cc(NC(=O)N2CCC[C@H]2CC(C)(C)C)c1=O +",[C][N][C][=C][Branch1][C][Br][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][=O],3.5803,0.844008787256,3.03739513736296 +94566,"NNC(=O)c1cccc2c1-c1ccccc1C2=O +",[N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O],1.5015,0.386845023066,1.96528239431771 +143453,"c1ccc2nc(N3CCCCC3)c(C[NH+]3CCCC[C@H]3c3ncon3)cc2c1 +",[C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][P][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N],2.9182,0.749908583468,4.23575785339538 +92872,"CC1(C)CCC[C@H]1[NH2+]Cc1cc2c(cc1Br)OCO2 +",[C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][NH2+1][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2],2.8199,0.920318454905,4.00877252726439 +226597,"CCOC[C@@H](O)CNc1nc2ccccc2c(=O)[nH]1 +",[C][C][O][C][C@@H1][Branch1][C][O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],0.7324,0.727180074176,2.82760329649516 +198148,"CN(C(=O)Cc1c(F)cccc1Cl)[C@H]1CCc2ccccc21 +",[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.1675,0.799457710932,2.59783039832944 +231874,"CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2ccc(F)c(F)c2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][S@][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S],3.4719,0.806508746898,3.38823222988096 +168208,"CN(CCNS(C)(=O)=O)Cc1ccccc1C#N +",[C][N][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],0.53928,0.83214925678,2.22913944483022 +181700,"CCc1ccccc1-n1cc([O-])c(C(=O)N2CC[S@](=O)C(C)(C)C2)n1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][O-1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=N][Ring1][P],1.4914,0.83884653329,3.87978975860102 +7999,"NC(=O)N1CCC[C@H](C(=O)NCc2cc(-c3ccco3)on2)C1 +",[N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][Ring2][Ring1][Ring2],1.3415,0.892218909063,2.880338648089 +16037,"O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCCC3)c1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3126,0.691510888243,2.02042623617664 +6558,"COc1ccc(/C=[NH+]/C[C@H]2COc3ccccc3O2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=NH1+1][/C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C],1.0433,0.849625162515,3.34857120210215 +34139,"O=C(CSc1ccc(Cl)nn1)Nc1ccc(Cl)cn1 +",[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],2.9092,0.871337705811,2.26875407172965 +222950,"CC(C)[C@@H](CO)NC(=O)N[C@H](Cc1ccccc1)c1ccccc1F +",[C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],3.4256,0.705771223628,2.85268616029398 +230709,"C[C@@H]([NH2+][C@H](C)c1cccc(OCC(=O)N(C)C)c1)c1ccccc1 +",[C][C@@H1][Branch2][Ring1][O][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.5392,0.847832935388,3.45832170547327 +65252,"CC(C)c1cc(=O)[nH]c(SCC(=O)[O-])n1 +",[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O-1][=N][Ring1][N],-0.2647,0.584581889551,3.27533811880392 +114471,"Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc[nH+]3)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][O][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#C],-0.60118,0.523029167055,4.33604294873778 +106276,"Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH2+][C@H]1CCS(=O)(=O)C1 +",[C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][=C][Ring1][=C][C][NH2+1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.45214,0.876809736104,3.71250992772224 +37231,"CCOC(=O)c1sc2nc(SC)nc(-c3ccc(Cl)cc3)c2c1N +",[C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Ring2][Ring1][C][N],4.4925,0.390626585338,2.37234669606809 +160536,"CCCN(C)c1ncnc2c1oc1ccccc12 +",[C][C][C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.2222,0.694796523415,2.37056187569606 +11517,"CC[NH+]1CCC[C@@H]1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.59122,0.520198033212,3.99931458705427 +78353,"CCC(=O)Nc1ccc(NC(=O)CBr)cc1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Br][C][=C][Ring1][O],2.3685,0.834939235,1.71517434947421 +187154,"Cc1cc(OCC(=O)N[C@H](C)CCc2ccccc2)ccc1Cl +",[C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][Cl],4.16472,0.794645517411,2.20856899773935 +146560,"Cc1ccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][F],2.04642,0.874873697109,2.87926886136692 +25651,"CS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nnc3n2CCCCC3)c1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1],2.3853,0.806308315501,2.83364062116897 +13941,"C[NH+](C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C +",[C][NH1+1][Branch1][C][C][C][C][O][C@@H1][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C],1.3623,0.772350885557,5.47350783928547 +85009,"Nc1ccc2c(c1)CN(C=O)C2 +",[N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][Ring1][C][=O][C][Ring1][Branch2],0.7408,0.497033432294,2.75888454783318 +163206,"CCC[C@H]1C[C@@H]1NC(=O)/C=C/c1ccc(-n2ccnc2)cc1 +",[C][C][C][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O],3.1903,0.819734678186,3.21458956564475 +154855,"CCC[C@@H](C)NC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1C +",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][C],4.02264,0.740877255544,2.35439019851953 +80488,"C=CCc1cc(C=O)ccc1OCCc1ccccc1 +",[C][=C][C][C][=C][C][Branch1][Ring1][C][=O][=C][C][=C][Ring1][Branch2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.8491,0.544043552115,2.02645876621372 +199410,"C[C@@H]1C[C@H](Nc2cccc(N3CCCC3=O)c2)CS1 +",[C][C@@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][S][Ring2][Ring1][C],3.1193,0.908362858227,3.35918298852097 +132281,"CC[NH+]1CCC[C@@H]1C[NH+](C)Cc1ccc(N)c(C)c1 +",[C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2],-0.34088,0.646933489363,5.56100602875946 +223270,"C[C@H](C(=O)N(C)CC12CC3CC(CC(C3)C1)C2)N1C(=O)[C@H]2CCCC[C@@H]2C1=O +",[C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.2249,0.686409280699,4.76038111217404 +222211,"CCc1ccc(Nc2nn[nH]c2C(=O)NCc2cc(F)cc(F)c2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][N][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2],3.3189,0.620716391088,2.5309883252225 +211512,"O=C(CCn1cnc2c(Cl)cc(Cl)cc2c1=O)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][Branch2][C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1154,0.629273206594,2.15540639756062 +59710,"COc1cc(C2CC(C(=O)[O-])C2)ccc1Br +",[C][O][C][=C][C][Branch1][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#Branch1][=C][C][=C][Ring1][=N][Br],1.7012,0.855240357024,2.70022325173474 +232657,"CCN1C(=O)N=C(N)[C@@H]1c1cc(OC)c(OC)cc1Br +",[C][C][N][C][=Branch1][C][=O][N][=C][Branch1][C][N][C@@H1][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br],2.3201,0.912291256928,3.24035732784926 +205764,"CCOC(=O)NNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O +",[C][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C@H1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O],1.9202,0.732835649644,2.90289250629023 +102179,"COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3[C@@H]2CO)ccc1O +",[C][O][C][=C][C][Branch2][Ring1][=N][C@@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O-1][C][=C][Ring1][=N][C@@H1][Ring1][S][C][O][=C][C][=C][Ring2][Ring1][Branch2][O],1.3821,0.746532921393,3.67048708375755 +172047,"Cc1nc(C[NH2+][C@H]2CCCc3c2cnn3C)c(C)s1 +",[C][C][=N][C][Branch1][P][C][NH2+1][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][C],1.63444,0.934694353951,4.26967252726439 +142977,"C[C@@H](CC1CCCCC1)C(=O)Nc1nccs1 +",[C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],3.6881,0.863290114037,2.72033574381172 +237088,"O=C(OCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C(=O)c2ccsc2)CC1 +",[O][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N],3.7683,0.682173166669,2.46662634808147 +81724,"Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)[C@H]2CCO[C@@H]2C)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],2.56844,0.910003936116,3.52578957728683 +184646,"C=CCO[C@H](C)C(=O)N[C@@H](c1cccs1)C1CCCC1 +",[C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1],3.6867,0.75735095882,3.26436060961866 +99886,"Cc1c(CO[C@H]2CC[C@H]([NH3+])C2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch1][=N][C][O][C@H1][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][C][=C][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],1.58282,0.657206155804,3.76694577868068 +159802,"NC(=O)N1CCCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 +",[N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][Branch1],2.1339,0.849167483385,2.22220491937463 +121069,"CCC[NH+](Cc1cccc2cn[nH]c12)[C@H](C)C(=O)Nc1ccccc1 +",[C][C][C][NH1+1][Branch1][#C][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.385,0.620125570656,3.88736335809618 +11030,"COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3cc(C)on3)no2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.62392,0.694011495073,2.8366759449984 +52957,"CC1(C)CSC[C@H](N[C@H]2CC[NH+](C3CC3)C2)C1 +",[C][C][Branch1][C][C][C][S][C][C@H1][Branch1][S][N][C@H1][C][C][NH1+1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][S],0.9273,0.792084883718,5.54378618521773 +167538,"N#C/C(=C\c1ccco1)C(=O)Nc1cccc(C2SCCS2)c1 +",[N][#C][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][S][C][C][S][Ring1][Branch1][=C][Ring1][O],4.30388,0.63518446798,2.69818202326086 +213959,"CC(C)C[C@@H](C(=O)NCCc1ncnn1C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O +",[C][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O],0.8397,0.573137733938,3.73958687290751 +196680,"O=C1CC[C@H](C(=O)N2CC[NH+](Cc3cccs3)CC2)CN1Cc1ccccn1 +",[O][=C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=N][Ring1][=Branch1],0.809,0.8226872873,3.85933950864018 +122502,"COCc1nc(C)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)s1 +",[C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][S][Ring2][Ring1][Ring1],2.09362,0.908416324035,2.47248787331579 +173308,"C/C(=N/NC(=O)CC#N)c1ccc2cc[nH]c2c1 +",[C][/C][=Branch1][#Branch2][=N][/N][C][=Branch1][C][=O][C][C][#N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2],1.92178,0.638187125191,2.54283262056205 +158241,"C[C@H]1CCC[NH+](CCCC[NH2+][C@@H](C)c2nccs2)C1 +",[C][C@H1][C][C][C][NH1+1][Branch1][P][C][C][C][C][NH2+1][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C],0.8625,0.726446805546,5.79123046997862 +26949,"CCOc1ccc(N(CCC#N)C(=O)c2ccoc2C)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1],3.5472,0.798243265774,2.2769801810081 +81692,"CC1(C)CC[NH+](Cc2cccc(C#N)c2)C1 +",[C][C][Branch1][C][C][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][#C],1.37308,0.801265192969,4.27193462319077 +40731,"CC1=C(C#N)[C@@](NC(=O)c2cccc([N+](=O)[O-])c2)(C(F)(F)F)C([O-])=N1 +",[C][C][=C][Branch1][Ring1][C][#N][C@@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O-1][=N][Ring2][Ring1][Branch2],1.19568,0.651896948494,3.57512913227083 +81846,"CNC(=O)[C@H](C)CN(C)C(=O)Cc1ccc(-c2csc(C)n2)cc1 +",[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N],2.50152,0.873845265213,2.76706874204224 +198318,"COc1ccc(OC)c(NC(=O)[C@H]2CCCN(c3ncccn3)C2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][#Branch1],2.3489,0.899655731581,2.47199276863446 +184879,"O=C([O-])CNC(=O)CCCNC(=O)c1cccs1 +",[O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1],-0.8758,0.658278216451,2.49685296445345 +152986,"COC(=O)[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=S +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][/C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][C][Ring1][S][=S],2.1656,0.423924991447,3.06358043806723 +146946,"C[C@@H](NC(=O)COc1cc(F)ccc1F)c1cccc(NC(=O)c2ccccc2)c1 +",[C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C],4.4733,0.577658829447,2.3571403615761 +138973,"CCNC(=O)CNC(=O)N[C@H](CC)c1ccc(C)cc1 +",[C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],1.88142,0.747444442404,2.37079732784926 +72468,"CN1CCO[C@H](CNC2=[NH+][C@H](c3ccccc3)CS2)C1 +",[C][N][C][C][O][C@H1][Branch2][Ring1][Ring2][C][N][C][=NH1+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][O][C][Ring2][Ring1][Ring1],-0.1687,0.837508395348,4.23309150922753 +224322,"CCc1ccc(O[P@@](C)(=O)Nc2cc(Cl)ccc2Cl)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][P@@][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1],5.8696,0.679718541448,2.73672334917646 +245735,"O=C(C[n+]1ccc2ccccc2c1)c1cccc(Br)c1 +",[O][=C][Branch1][S][C][N+1][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.7727,0.514098378308,2.24936035772565 +44451,"COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])cc3)[nH]n2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][/N][=C][Branch1][C][\C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][NH1][N][=Ring2][Ring1][Ring2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N],3.1561,0.345102662293,2.37923557119973 +44287,"Cc1cccc(NC(=O)N2C[C@H](C)CC[C@@H]2C)c1C#N +",[C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][Ring1][P][C][#N],3.519,0.829733297226,3.08357012010817 +105860,"Cc1cc([C@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCC4)C2=O)c(C)o1 +",[C][C][=C][C][Branch2][Ring2][#Branch1][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][=C][Branch1][C][C][O][Ring2][Ring1][#Branch2],3.03504,0.658827593431,2.96962903275738 +154369,"O=C(NC1(c2ccc(Br)cc2)CCC1)C1CCC1 +",[O][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][C][C][Ring1][Ring2],3.7446,0.87900607214,2.1810748106073 +135133,"Cc1ccc2c(c1)CCN2C(=O)CN1C(=O)c2ccc(C)cc2C1=O +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O],2.48874,0.792230227958,2.13318881859423 +68856,"CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)CC1 +",[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][#C][NH2+1][C@H1][C][C@@H1][Branch2][Ring1][S][C][C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][S],2.5283,0.658594412755,4.04440518318563 +7674,"CN(CC(=O)N1CCOCC1)C(=O)c1cccc(Cl)c1 +",[C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.2708,0.853716312578,1.94403118000682 +131411,"Cc1ccccc1-c1noc([C@H](C)SCC2(CO)COC2)n1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][P][C@H1][Branch1][C][C][S][C][C][Branch1][Ring1][C][O][C][O][C][Ring1][=Branch1][=N][Ring1][#C],2.84812,0.87612087027,3.30591823952051 +123304,"COc1ccc(OCCSC2=N[C@H]3CCCC[C@@H]3N2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][S][C][=N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1],3.0776,0.838818370706,3.14078421629711 +244102,"O=C(Nc1ccc(OS(=O)(=O)c2ccccc2Br)cc1)C1CC1 +",[O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][P][C][C][C][Ring1][Ring1],3.5653,0.765872887194,1.95380972489691 +139985,"CC1(C)C[C@@H]([NH2+][C@H](CCC#N)c2ccccc2)c2ccc(F)cc2O1 +",[C][C][Branch1][C][C][C][C@@H1][Branch1][P][NH2+1][C@H1][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch2],4.03638,0.861440094695,4.04251945235403 +243582,"CC[C@@H](NC(=O)[C@@H](C)NC(C)=O)c1ccc(Cl)cc1 +",[C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.4319,0.871225511479,2.57424941386034 +66667,"Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)/C=C/c2cccs2)cc1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1],3.78322,0.43253879044,2.10156705312456 +23320,"N#C/C(=C/c1cc(Br)cs1)c1nc(-c2ccc(C#N)cc2)cs1 +",[N][#C][/C][=Branch1][N][=C][/C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][S][Ring1][=N],5.56996,0.528133928721,2.7299698429039 +166941,"COc1ccc([C@H](C)[NH2+][C@H](C)C(=O)Nc2cccc(C)c2C)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=Branch1][O][C],2.97224,0.792847331626,3.39644938494766 +114137,"C[C@H]([NH3+])c1ccc(S[C@H](C)CCO)cc1 +",[C][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][=Branch2][S][C@H1][Branch1][C][C][C][C][O][C][=C][Ring1][N],1.8525,0.757749162763,3.68729763284352 +52916,"Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1 +",[C][C][=C][C][Branch1][=Branch2][/C][=N][/N][C][Branch1][C][N][=S][=C][Branch1][C][C][N][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],3.56804,0.497428884213,2.36618370140383 +144473,"COCCOCc1cccc(NC(=O)N[C@H]2CCCC[C@H]2C)c1 +",[C][O][C][C][O][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][Ring1][P],3.5498,0.737408770184,2.73414892286539 +164332,"CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccccc3F)o2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][C][Ring2][Ring1][=N],2.3313,0.548025790378,3.14702062667932 +173488,"CCCCn1nnnc1CSc1cc(N)ccc1C +",[C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][S][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C],2.65612,0.646672000215,2.44155150762708 +752,"CCNS(=O)(=O)[C@@H]1CC[NH+](C[C@@H]2CCCc3ccccc32)C1 +",[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][NH1+1][Branch1][S][C][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S],0.703,0.852771665363,4.52544378473976 +204565,"COc1ccc(CN2CCO[C@@]3(CCc4ccccc43)C2)s1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][O][C@@][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][S][Ring2][Ring1][Ring2],3.4306,0.848080517528,3.66936523867044 +248006,"COC[C@@H](O)CNC(=O)N[C@H](C)c1ccc(-c2ccc(Cl)cc2)s1 +",[C][O][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][N],3.436,0.686125334928,2.97670494313114 +125204,"N#C[C@@H]1CN(c2ccc3c(c2)NC(=O)[C@@H]3O)CCO1 +",[N][#C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][O][C][C][O][Ring1][P],0.40088,0.778689426214,3.6959399115979 +74042,"COC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)cc(C(=O)OC)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch1],3.21222,0.819581566086,1.81916963082547 +151556,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCC(N3CCCC3=O)CC2)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N][C][Ring2][Ring1][Ring2],-0.1516,0.782960106488,4.01900754578094 +116268,"CCSC[C@H](C)N(C)C(=O)N[C@H]1CCC[C@H](C)C1 +",[C][C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],3.3481,0.816725902664,3.6577217248165 +215272,"O=C(Cn1cnc2cc(F)c(F)cc21)NC1CC1 +",[O][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O][N][C][C][C][Ring1][Ring1],1.5931,0.908101252533,2.21246127214576 +103148,"CCC1(CNC(=O)N[C@@H](C)Cc2c(C)noc2C)CCC1 +",[C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring1],3.10194,0.8359021797,3.11812239985355 +27979,"O=C(NCc1ccccc1Cl)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 +",[O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@H1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C],2.5391,0.735270006318,2.91622365350043 +76886,"CCc1ccccc1NC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],5.3892,0.498975985667,2.91235041101186 +55586,"CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1cccc(C=O)c1 +",[C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2],2.5516,0.635838140718,2.87170964187219 +150512,"O=C1C[C@@H](C(=O)N2CCCCC[C@H]2c2ccncc2)CN1CC1CC1 +",[O][=C][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][C][C][C][Ring1][Ring1],2.7838,0.841017264811,3.07548643501925 +76124,"Cc1nccn1Cc1cccc(CNC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][P],3.06822,0.850232823594,4.04135760620981 +107066,"Cc1ccc(Cl)cc1NCCNc1ccccc1 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.17242,0.757917146799,1.66160950883215 +210902,"CCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)S2 +",[C][C][C][=N][N][=C][N][Ring1][Branch1][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Branch2],3.99424,0.655285483013,3.26866283143325 +146576,"ON(c1ccccc1)[C@H](Br)[C@@H](Br)c1ccccc1 +",[O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][Br][C@@H1][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1],4.7394,0.455888151355,3.21002404112412 +129646,"Cc1ccc(NCc2ccnc(-n3ccnc3)c2)c([N+](=O)[O-])c1 +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1],3.09602,0.570674399274,2.32942998276404 +58412,"C[C@@H](N[C@@H]1CSCc2ccccc21)[C@@H]1COc2ccccc21 +",[C][C@@H1][Branch1][S][N][C@@H1][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],4.1288,0.885641516821,3.58816074162902 +188570,"COc1cccc(N2CCN(C(=O)[C@H]3C=C(c4ccc(C)cc4C)N=N3)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][=N][Ring1][=N][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O],3.83614,0.772141668188,3.17713110643502 +198412,"Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NCC(C)C)CC3)cccc2c1 +",[C][C][=C][N][=C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],2.71612,0.848660305527,2.25828657722264 +98541,"CCC[C@@H]1CN(C(=O)[C@H](C)OCCOC)CCO1 +",[C][C][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][C][O][C][C][C][O][Ring1][#C],1.0654,0.650243699113,3.12110854791145 +207285,"COC[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)C)C(N)=O +",[C][O][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][C][C][C][Branch1][C][N][=O],1.8792,0.787947825482,2.77358552881546 +203417,"C[C@H](C(=O)Nc1nc2ccc(F)cn2n1)c1ccc(Cl)s1 +",[C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.3255,0.78916251901,3.22881031586261 +91610,"Cc1c(C[NH+]2CC[C@H](CNS(=O)(=O)C3CC3)C2)oc2ccccc12 +",[C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C@H1][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1],1.22782,0.834304750975,4.35192807070593 +126031,"CCC[NH2+]C/C(=C\c1cc(Cl)cs1)CC +",[C][C][C][NH2+1][C][/C][=Branch1][N][=C][\C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][C],3.1683,0.730256577041,4.31706059133139 +154594,"COc1ccc(-c2nc(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cs2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring1][#C][=C][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C],3.6979,0.40224334652,2.23706233411191 +153429,"COc1cccc(-c2cc3n(C)c(C)c(CCC(=O)NCc4ccc5c(c4)OCO5)c(=O)n3n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][C][=C][N][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][N][=Ring2][Ring1][O][=C][Ring2][Ring1][P],2.99472,0.43795744131,2.65218298586625 +234759,"C[C@H]1Cc2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)nn(C)c2NC1=O +",[C][C@H1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][N][Branch1][C][C][C][=Ring2][Ring1][=Branch1][N][C][Ring2][Ring1][#Branch2][=O],3.399,0.720249634167,2.98934446173587 +184143,"CC1=C2C(CSc3c(Cl)cccc3Cl)=CC(=O)N=C2S[C@H]1C(=O)[O-] +",[C][C][=C][C][Branch1][#C][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=Branch1][C][=O][N][=C][Ring1][P][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1],3.1324,0.718353884173,4.23807153924504 +161588,"Cc1ccc([C@H](C)[NH+]2CCCC[C@@H]2[C@@H]2CCCN2)cc1F +",[C][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][F],2.38452,0.874447705014,4.64898670335897 +111911,"CC(C)CC[C@@H](C)NC(=O)Nc1ccccn1 +",[C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],3.0278,0.814811207634,2.4361640881118 +21379,"O=C(OCc1nncn1C1CC1)[C@H]1C[C@@H]1c1cccc2ccccc12 +",[O][=C][Branch1][#C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.6131,0.652298031731,3.21751944344918 +168738,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][Ring2][Ring1][Ring2],0.6088,0.870988420903,3.73099263453834 +19683,"COc1ccc(F)cc1C[NH+]1CCN(CC(=O)Nc2sccc2C#N)CC1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1+1][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][C][Ring1][P],1.10668,0.786756471081,3.38320688091894 +213122,"C[C@@H]1C[NH+](CC(=O)c2ccccc2F)C[C@@H]1C +",[C][C@@H1][C][NH1+1][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C@@H1][Ring1][#C][C],1.1791,0.791637755316,4.46270512957125 +38003,"Cc1ccc(Cl)cc1N(C)C(=O)c1nn(C)c2c1COc1ccccc1-2 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],4.21792,0.653865572948,2.51985962644996 +124240,"CCNC(=O)c1ccc(Cl)cc1NC(=O)CC(C)(C)C +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C],3.4644,0.874389423054,1.95598981571074 +218982,"Cc1noc([C@H](C)OC(=O)Cc2c(F)cccc2F)n1 +",[C][C][=N][O][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring1],2.50312,0.805054955489,2.85026697819891 +154668,"Cc1cccc(OCC(=O)Nc2scnc2C)c1 +",[C][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][S][C][=N][C][=Ring1][Branch1][C][=C][Ring1][P],2.77744,0.916000618018,2.10809053911409 +73973,"Nc1ccccc1-c1nc(-c2ccco2)no1 +",[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2],2.5788,0.678873561098,2.1538044279944 +18197,"Cc1ccc2[nH+]c(CN3CCN(S(=O)(=O)c4cc(C)sc4C)CC3)cn2c1 +",[C][C][C][=C][C][=NH1+1][C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][C][Ring1][S][=C][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2],2.24666,0.670477989931,3.42920814807284 +76795,"COc1ccc(C(=O)N2CC[NH+](Cc3nc(-c4ccc(C)cc4)oc3C)CC2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N][O][C],2.51654,0.642277430096,3.08866622253119 +184411,"COc1ccc(NC(=O)CSCC(=O)N(C)[C@H]2CCC[C@@H](C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1],3.404,0.789376828702,2.85505780864562 +204409,"CCCCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 +",[C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][NH1+1][C][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][C][C][Ring2][Ring1][=Branch1],1.1739,0.747419911685,3.99910535034288 +131157,"CN(CCOc1ccccc1F)c1ccc([N+](=O)[O-])cc1C(N)=O +",[C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][N][=O],2.348,0.61987102327,2.19698525154247 +145600,"O=S(=O)(c1cc(Cl)ccc1Cl)N1CCC[C@@H](c2ncc[nH]2)C1 +",[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C@@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O],3.2848,0.898044173736,2.86451402115822 +2402,"CC(C)(C)c1ccc(SCC2(CS)CCOCC2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][S][C][C][Branch1][Ring1][C][S][C][C][O][C][C][Ring1][Branch2][C][=C][Ring1][S],4.8028,0.603764257938,2.75470370747935 +148783,"C[C@H]1CCCCN1C(=O)C(=O)NCC[NH3+] +",[C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][NH3+1],-1.2545,0.594372699166,3.51210185576455 +164730,"C=CCN(CC=C)C(=O)Nc1ccccc1Cl +",[C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.5459,0.777892868508,2.18487672914006 +214720,"Cc1ccc(CSc2nnc(N/N=C/c3ccc(Cl)cc3)[nH]2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][N][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#C][C][=C][Ring2][Ring1][#Branch1],4.50482,0.369988224813,2.54114686992408 +204820,"C/C(=N\NC(=O)C[NH+]1CCN(c2ccccc2)CC1)c1ccc(F)cc1 +",[C][/C][=Branch2][Ring1][#Branch2][=N][\N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.071,0.631093159582,3.11718333561751 +114120,"COc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(C)cc3)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2],2.40012,0.881827689217,1.72382446333652 +192926,"O=C(c1cnn(Cc2ccccc2)c1)N1CCN(Cc2ccccc2)CC1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.8894,0.696879350808,1.87256076953033 +233677,"CC[C@H]1CCCC[C@@H]1OC(=O)[C@@H]1CC[C@H](C[NH3+])O1 +",[C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1],1.2879,0.779698191323,4.36299832792323 +196951,"Cc1ccc(N(CCC#N)C(=O)CN2CC[NH+](C(C)C)CC2)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][C],1.15902,0.853883711198,3.45201444687898 +4553,"c1cnn(C[C@H]2CN(CCCOc3ccc4c(c3)OCO4)CCO2)c1 +",[C][C][=N][N][Branch2][Ring1][P][C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch2],1.7817,0.718383147667,2.87315246094215 +75719,"COc1ccc(CN[C@H](C)[C@H]2CCC[NH+](C)C2)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C@H1][Branch1][C][C][C@H1][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring1][P],0.493,0.829455448128,4.40542944433759 +63701,"COc1ccc2oc([C@H](C)NC(=O)NC[C@H](C)C[C@@H](C)O)c(C)c2c1 +",[C][O][C][=C][C][=C][O][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.51702,0.698351733864,3.43627547756287 +45163,"C[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccn1 +",[C][C@H1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1],2.8748,0.754844474335,3.19326091694306 +155459,"COc1ccccc1C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=C],2.5273,0.823620305266,1.9176338448723 +173449,"CCOC(CNC(=O)[C@@H]1COc2ccccc2O1)OCC +",[C][C][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][C][C],1.3417,0.77749344038,2.85620515288999 +29934,"C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC +",[C][#C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][=C][Ring2][Ring1][N][O][C],4.2207,0.288078542197,3.20046925949622 +225968,"CCC[C@H]1[C@H](C)CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C +",[C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C],1.744,0.810378751883,3.55451341261346 +223242,"Cc1ccc(OC(=O)c2cccc(N3NC(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C],3.48284,0.483677146018,3.23253281267153 +86659,"Cc1nc(N)nc(COc2ccccc2)n1 +",[C][C][=N][C][Branch1][C][N][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C],1.34122,0.846811838672,1.99356988003061 +132595,"C[C@H]1OCC[C@H]1[C@H]([NH3+])c1ccc(-c2ccccc2)cc1 +",[C][C@H1][O][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][C][NH3+1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],3.0616,0.901621271311,3.58407657913997 +118273,"CNC(=O)c1ccc(Nc2ncnc3sc(-c4ccccc4)c(C)c23)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][Ring1][S][=Ring1][N][C][=C][Ring2][Ring1][#Branch1],4.76992,0.516094411938,2.17360761864276 +104760,"CC(C)[C@@H](CNC(=O)Nc1ccccc1F)N1CC[NH+](C)CC1 +",[C][C][Branch1][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1],0.8021,0.762946348898,3.68321207466242 +246887,"CC(C)n1nnnc1COc1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1 +",[C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.2443,0.616200094143,2.25048232557795 +210076,"C/C=C/C=C/C(=O)NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1 +",[C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N],3.0396,0.662192521044,2.95059466631952 +70779,"CCc1ccccc1S(=O)(=O)NCc1ccc2c(c1)N(C(=O)c1ccccc1)CC2 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],3.9304,0.63497568211,2.15732197549311 +208721,"CO[C@]1(C)C[C@@H]([NH+](C)CCC(=O)N(C)CCC#N)C1(C)C +",[C][O][C@][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][Ring1][P][Branch1][C][C][C],0.46688,0.758059933774,4.91036640562753 +214154,"Cn1cccc1[C@@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl +",[C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.9259,0.732593537294,3.26353814724613 +14531,"CN(C(=O)CCN1CCCC1=O)C1CCN(c2cccc(F)c2)CC1 +",[C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=N],2.2654,0.822392064284,2.30681223292637 +206130,"COc1ccc(NC(C)=O)cc1NCc1noc(-c2cccs2)n1 +",[C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2],3.3772,0.698693787003,2.26908832238467 +86681,"CCN(CCC(=O)OC)C(=O)c1csc2c1CCCC2 +",[C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1],2.6521,0.781759217152,2.42472019099583 +111248,"COc1cccc(O[C@H](C)CNC(=O)N2C[C@H]3CC=CC[C@@H]3C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],3.0701,0.834243962309,3.42455265820332 +191007,"C[NH2+][C@@H]1CCCN(C(=O)c2cc(C)c(Br)s2)C1 +",[C][NH2+1][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1][C][Ring1][#C],1.61682,0.891496879144,3.99549731233438 +201214,"C[NH+](Cc1nc(C2CC2)no1)[C@H]1CCN(c2ccccc2Cl)C1=O +",[C][NH1+1][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O],1.4206,0.897353142699,4.10699979016295 +135841,"COc1cc(F)cc(CNC(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1 +",[C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],2.7184,0.512628570648,2.6800130487414 +136804,"COc1ccc(Cl)cc1C(=O)n1cnc2ccccc21 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.3868,0.711005970574,2.02699757676796 +97509,"CC[C@@H](C#N)Oc1cccc(CNC(=O)N(C)C[C@H](C)O)c1 +",[C][C][C@@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][=C][Ring1][S],1.88978,0.810260785906,3.22732124833706 +156290,"CCOC(=O)C1CC[NH+](Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][P][C][C][N][=N][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2],1.9655,0.611315947561,3.54660724724976 +197356,"Cc1cc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1Cl +",[C][C][=C][C][Branch2][Ring1][#C][/C][=N][\N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.85514,0.315684588134,2.3867689102281 +204907,"C[C@H](NCc1ncc(-c2ccccc2)s1)C(=O)N1CCCC[C@H]1C +",[C][C@H1][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C],3.6892,0.875685725377,3.0421906616955 +208730,"Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H]2CCCC[C@H]21 +",[C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][C][=Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2],1.96602,0.913871367635,3.39401934710716 +9658,"CCCCCN(C(=O)N[C@H](C)c1ncc(C)s1)C(C)C +",[C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][C],4.12272,0.740107946407,2.99380604579798 +67070,"C[NH+]1CCC(NC(=O)CCc2ccccc2)CC1 +",[C][NH1+1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P],0.4125,0.810904905061,3.07727755616943 +234718,"O=S(=O)(NCCS(=O)(=O)N1CCc2ccccc21)c1ccc(F)cc1F +",[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],1.6356,0.803042154027,2.32399487407904 +70949,"Cc1ccsc1C[NH+]1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1 +",[C][C][C][=C][S][C][=Ring1][Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][S],1.48722,0.915495927963,4.39378671737857 +152569,"CC(=O)N1CCc2cc(NCc3csc4ccccc34)ccc21 +",[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][S][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2],4.4224,0.740659684068,2.21899557090724 +202698,"C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1cccnc1 +",[C][=Branch2][Ring2][C][=N][\N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][\C][=C][C][=C][N][=C][Ring1][=Branch1],4.1998,0.312403481483,2.25670523982361 +204435,"O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S],4.9689,0.644030518949,2.04230999299674 +148593,"Cc1ccc(NC(=O)COc2cc(C)nc(N3CCCCC3)n2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch2],3.10124,0.894325222319,2.05567815925357 +157182,"Cc1cc(C)c2sc(NC(=O)c3cc4ccccc4o3)nc2n1 +",[C][C][=C][C][Branch1][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][Ring1][P][=N][Ring2][Ring1][=Branch1],4.30664,0.572089786496,2.37168592681999 +12579,"C[C@H]1CN[C@H](c2cccc(C3CC3)c2)S1 +",[C][C@H1][C][N][C@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][S][Ring1][=C],3.2875,0.804927056148,3.42720584000788 +247148,"Cc1cc(O[C@H](C)C(=O)N(Cc2ccc([C@@H]3C[C@@H]3C)o2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl +",[C][C][=C][C][Branch2][Ring2][#Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][C][Branch1][C][C][=C][Ring2][Ring1][=C][Cl],4.65644,0.551406615474,3.86434885715297 +94638,"C=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C +",[C][=C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C],2.5678,0.501679986536,4.51659545785236 +156883,"COc1ccc2nc(NC(=O)c3ccc4nc(C)sc4c3)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.47532,0.563026958195,2.07959668358868 +124150,"CN(C)c1ccc(CNC(=O)N2CCC(OC[C@@H]3CCCO3)CC2)cc1F +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][F],2.7613,0.821261960211,2.90928377801213 +123175,"Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3ccco3)C2)n1 +",[C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][=Branch2],3.45982,0.70913713498,2.90838600167856 +232684,"CS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](c3ccncc3)C2)cc1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1],0.0908,0.771999303542,3.27496853446012 +199095,"[NH3+]CCCCC/C(=N/O)c1ccccn1 +",[NH3+1][C][C][C][C][C][/C][=Branch1][Ring1][=N][/O][C][=C][C][=C][C][=N][Ring1][=Branch1],1.0622,0.321668345637,3.22616567694345 +202099,"CC(=O)Nc1ccc(OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],2.6416,0.627734935729,2.43445600578435 +55728,"C[C@H](C(=O)NN)[C@@H](C)n1ccc([N+](=O)[O-])n1 +",[C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][N][C@@H1][Branch1][C][C][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring1][Branch2],-0.0217,0.333701975535,3.93945922364149 +138548,"COC(=O)c1ccc(C)c(NC(=O)[C@H](C)[NH2+][C@@H](C)c2ccc(C)cc2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1],2.74164,0.77876013401,3.3627739786638 +65712,"Cc1sc2nc(S[C@@H](C)C(N)=O)n(C)c(=O)c2c1C +",[C][C][S][C][N][=C][Branch1][O][S][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C],1.57774,0.695124609845,2.84719755290542 +221864,"Cn1c(=O)oc2cc(NC(=O)NCCC(=O)NC3CCCCC3)ccc21 +",[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2],2.092,0.76218485217,2.25761098634516 +48719,"C[C@H](OC(=O)[C@@H]1C[C@@H]1C)c1cccc(C#N)c1 +",[C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],2.81848,0.743719298492,3.18770683739165 +10988,"Cc1cccc(NC(=S)N(Cc2cccnc2)C2CC2)c1Cl +",[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][Cl],4.40482,0.804328869101,2.28093973435797 +163972,"COc1cccc(C[NH3+])c1O[C@H]1CCC[C@H](S(C)(=O)=O)C1 +",[C][O][C][=C][C][=C][C][Branch1][Ring1][C][NH3+1][=C][Ring1][Branch2][O][C@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],1.1717,0.895568969735,3.78222716144985 +153513,"CCCC(=O)C(=O)N1CCc2nnc(CCc3ccccc3)n2CC1 +",[C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][Ring2][Ring1][C],1.8172,0.757564978025,2.42636277463818 +91229,"CC(=O)NCCNC(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C +",[C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],2.0266,0.694236268738,3.02362727628533 +35331,"CCn1nc(CC(C)C)cc1C(=O)Nn1cnnc1 +",[C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1],1.0769,0.885859413472,2.9537575066595 +246998,"COCCn1nc(C)c(NC(=O)c2cc(SC)ccc2C)c1C +",[C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C],3.42896,0.806013949866,2.26951120154526 +217429,"Cc1cc(C)n(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cc(C)on3)cc2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch2],2.96956,0.688478728466,2.65207580198815 +115658,"c1ccc(-c2ncn(Cc3ccc4c(c3)OCCCO4)c2[C@H]2CCOC2)cc1 +",[C][=C][C][=C][Branch2][Ring2][Ring2][C][N][=C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=Ring1][P][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][N],4.2636,0.654660402686,2.97741665953807 +95035,"CCn1nc(C)c(CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1C +",[C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C],0.38464,0.752635101062,4.08773047910629 +245076,"Cc1cc(C(=O)N2CCC[C@H]2C(=O)[O-])c2c(C)noc2n1 +",[C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2],0.19414,0.801653230976,3.26892175766452 +226469,"O=C(C[S@@](=O)CCN1C(=O)c2ccccc2C1=O)Nc1cccc(F)c1 +",[O][=C][Branch2][Ring1][=Branch2][C][S@@][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.8091,0.787401276907,2.72349083224814 +121841,"CC(C)[NH+](CC[NH+]1CCCCC1)C[C@@H](C)O +",[C][C][Branch1][C][C][NH1+1][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O],-1.2707,0.550825157697,6.05073035251262 +148787,"CN1CCO[C@H]([C@H]([NH3+])Cc2cc(Br)ccc2F)C1 +",[C][N][C][C][O][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][NH3+1][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P],1.0718,0.917827112157,3.89024300944991 +231733,"CC(C)n1cc2cc(NC(=O)C(=O)N[C@@H]3CCC[C@@H]([NH+](C)C)C3)ccc2n1 +",[C][C][Branch1][C][C][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][Branch2],1.1276,0.713102447179,4.08801508375755 +228887,"O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1cccc(F)c1 +",[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],4.2355,0.719004437752,2.10255455320967 +76253,"Cc1ccc(NC(=O)C[C@H](C)[NH2+]CCc2ccncc2C)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][NH2+1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][Cl],2.87504,0.803219432872,3.46370694264761 +86130,"N#C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2N)CCO1 +",[N][#C][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][O][Ring2][Ring1][Ring1],1.65218,0.80637939299,3.22511187353776 +21753,"CCN(CCO)C(=O)Nc1nc(C)cs1 +",[C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1],1.29762,0.82676888895,2.3039293664587 +228006,"CCS(=O)(=O)NCCNC(=O)Cc1c(F)cccc1F +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],0.5628,0.736927230521,2.20180297487862 +210362,"C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 +",[C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],1.6358,0.838574635407,2.93055001252369 +68746,"O=C(NCc1ccc(Cl)nc1)[C@@H]1CC(=O)N(CC(F)(F)F)C1 +",[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O],1.762,0.859225994635,2.82354719733688 +80206,"CSc1cccc(Nc2c(C#N)cnc3ccc(Cl)cc23)c1 +",[C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring2],5.22538,0.645377738084,2.24893214839555 +7640,"Cc1ccc(-n2nc(C)cc2NC(=O)CCc2ccc3c(c2)OCO3)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2],3.78914,0.726460397678,2.12369223402737 +238571,"CSc1ccc(C)c(C(=O)Nc2n[nH]c3ccc([N+](=O)[O-])cc23)c1 +",[C][S][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],3.75372,0.414564423179,2.37117287287636 +200865,"C[C@@H]1C[NH+]([C@@H](C)C[C@@H](C)O)C[C@H]1C +",[C][C@@H1][C][NH1+1][Branch1][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][C@H1][Ring1][O][C],0.3165,0.666595569421,5.56366292343336 +191342,"O=C(NC[C@@H](c1ccccc1Cl)N1CCOCC1)Nc1cccc([N+](=O)[O-])c1 +",[O][=C][Branch2][Ring1][#Branch1][N][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.4432,0.555519497062,2.62462811558202 +469,"COc1ccc(C(=O)OCc2nc3ccccc3s2)cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1],3.0569,0.68493441708,2.07226657125184 +214274,"O=Cc1c(I)cc(I)c(O)c1I +",[O][=C][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Ring1][=Branch2][I],3.0185,0.471350155996,3.41691525867831 +88728,"CC(C)/C(=C\c1ccc([C@@H]2C[C@@H]2C)o1)C[NH2+]C1CC1 +",[C][C][Branch1][C][C][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][#Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][=Branch2][C][NH2+1][C][C][C][Ring1][Ring1],3.1682,0.824392028141,4.55768902402393 +35309,"Nc1cc([C@H]2CCC[NH2+]C2)nc2cc(-c3ccc(F)cc3)nn12 +",[N][C][=C][C][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][=Branch1][Ring1][N],1.5584,0.760955992309,3.80700495640754 +153817,"O=[N+]([O-])c1ccc(NC[C@@H]2CCCN(c3ncccn3)C2)c2ncccc12 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=N][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1],3.2615,0.538997254482,2.89962474843411 +205402,"CCCC(=O)N1c2ncnn2[C@H](c2ccccc2OC)C[C@@H]1c1ccc(C)cc1 +",[C][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][P][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.46262,0.617255011579,3.18522984696254 +187445,"CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)CNC(=O)c2cccc(Cl)c2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C],2.1954,0.838906494967,2.54526040437002 +131145,"COc1ccc(-n2cc(CNC(=O)c3cnn(C)c3)nn2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1],0.9394,0.768580085914,2.23709501772908 +181847,"COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3cccc(Br)c3)C2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][P][=C][Ring2][Ring1][O],4.4081,0.665156214665,2.69723909938242 +208866,"COc1ccc(NCc2cccc(OC)c2O)c(OC)c1 +",[C][O][C][=C][C][=C][Branch1][S][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1],3.0301,0.846250401081,1.85044518496933 +13305,"O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(Cl)cccc2Cl)cc1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][C][N][C][C][NH2+1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1],3.0771,0.456265779313,2.95085238944482 +38898,"COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C],4.43432,0.544982729355,2.5668346441116 +42770,"Cc1cc(C)cc(-c2nnc(SCCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring1][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O],4.38254,0.341793884059,2.26484727202391 +93150,"CCc1c[nH+]c(C)nc1N1CCC[C@H]([NH+]2CCN(c3ccccc3OC)CC2)C1 +",[C][C][C][=C][NH1+1][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][C@H1][Branch2][Ring1][Branch1][NH1+1][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring2],1.14902,0.83276550635,4.50059216826476 +107945,"N#Cc1ccc(OCc2ccc(C(=O)NN)cn2)c(Cl)c1 +",[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][C][=N][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1],1.78918,0.512826098926,2.21909551091457 +42667,"CC1(C)[C@H]2C[NH2+]C[C@@H]2CN1C(=O)c1ccncc1Cl +",[C][C][Branch1][C][C][C@H1][C][NH2+1][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl],0.7788,0.840109153661,4.48020522364434 +193312,"CC(C)NC(=O)N(C)c1ccc(OCCc2cnn(C)c2)cc1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][#C],2.5958,0.888546411218,2.28270347489691 +142382,"CC[C@@H](Oc1ccccc1C)C(=O)Nc1cncc(C)c1 +",[C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],3.49454,0.893531361123,2.49839753880916 +138372,"C[C@H](CCOc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1 +",[C][C@H1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N],3.1882,0.77153348049,2.63403782357952 +213984,"COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccsc2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][N][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring2][Ring1][O][O][C],5.7448,0.539569959947,3.27608544090654 +112160,"CC(C)[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C],2.9122,0.814091826486,3.18310185203816 +137016,"CCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1C +",[C][C][S][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C],2.91922,0.614573264302,2.88894260350858 +42643,"C[C@@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1cccc(F)c1 +",[C][C@@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.5474,0.829593924957,2.95899852170657 +167124,"CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch1],2.7187,0.810052072112,1.79518568433718 +54076,"CCn1nc(C)cc1C(=O)Nc1ccc(C(=O)NC(C)C)c(C)c1 +",[C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=N],2.91034,0.878353072662,2.1169258217415 +215084,"CC[C@H](C)NC(=O)N[C@H](C)CC(C)(C)OC +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C],2.2877,0.736589392005,3.15531936837481 +3446,"O=C(CCC1CCCCC1)NNC(=O)[C@@H](O)c1ccccc1 +",[O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2279,0.731800227915,2.4941385160182 +23434,"C[C@H](CCc1ccc(O)cc1)NC(=O)N(C)CCc1ccccn1 +",[C][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],2.9924,0.813077700916,2.59601573916277 +111949,"C[NH+]1CCC[C@@H](C(=O)NCC(=O)Nc2cccc(F)c2)C1 +",[C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2],-0.1949,0.743966397239,3.71966314130868 +130266,"O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccccc2F)CC1 +",[O][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N],3.9116,0.680823559821,1.94226552185232 +151754,"C[NH+](C)CC(=O)Nc1ccc(NC(=O)[C@H]2CSc3ccccc32)cc1 +",[C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C],1.5976,0.76927532992,3.44765008174389 +87480,"Cc1ccc(C[NH+](CC(=O)N2CCO[C@@H](C)C2)C2CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][Branch1][P][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1],0.78962,0.886826277159,4.0335527867986 +204094,"CCC[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)C1C(C)(C)C1(C)C +",[C][C][C][C@@H1][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],1.4887,0.796420035887,4.1279072159535 +170042,"CC[C@](C)(C#N)[C@]1(O)CCC[NH+](C(C)C)CC1 +",[C][C][C@][Branch1][C][C][Branch1][Ring1][C][#N][C@][Branch1][C][O][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][O],1.13458,0.78551929275,5.58265118521774 +222372,"O=C(Nc1cc([O-])nc2nc(C(F)(F)F)nn12)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][N][N][C][=C][C][Branch1][C][O-1][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.6081,0.72151638443,2.88269294385016 +197392,"CCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)[C@H]1CCCC[C@H]1C +",[C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C],2.9347,0.917802300648,3.39567302579474 +16028,"Cc1cc(C)cc(CN[C@H](C)C(N)=O)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][C][N][C@H1][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring1][=C],1.26684,0.788130088813,2.41514926664635 +34599,"CON(C)c1nc(-c2ccncc2)nc2c1CCC2 +",[C][O][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1],2.0249,0.79019046312,2.69761957289515 +149518,"O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN(c2ccc(-n3cccn3)nn2)C1 +",[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O][C][Ring1][P],3.1271,0.553740026602,2.86972577419371 +69849,"O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@H]1CCO2 +",[O][=C][Branch1][#C][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O][Ring1][=C],1.3426,0.795495744787,2.94694043102785 +159384,"Cc1ccnn1C[C@@H](C)C(=O)NC[C@H](c1cccs1)[NH+]1CCCCCC1 +",[C][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][C][C][C][C][Ring1][#Branch1],2.20552,0.781744980532,4.39112722676781 +87001,"C[C@H](CNC(=O)CCc1ccc(C#N)cc1)N1CCc2ccccc21 +",[C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.05828,0.873502751463,2.61835238401908 +64192,"C[C@@H]1CCN(C(=O)c2ccccc2[N+](=O)[O-])C[C@@H]1O +",[C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C@@H1][Ring1][P][O],1.4377,0.653314903558,2.84442186426062 +224781,"C=CC[n+]1c(NC(=O)NCC)sn(CC)c1=O +",[C][=C][C][N+1][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][N][C][C][S][N][Branch1][Ring1][C][C][C][Ring1][=N][=O],0.5446,0.608815433533,3.72647995976698 +134179,"C[C@@H](OC(=O)[C@H]1CSCN1C(=O)C(C)(C)C)c1cnc2ccccc2c1 +",[C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],3.7866,0.744407697728,3.37045314984473 +67564,"C[C@@H](Cn1ccnc1)[NH2+]Cc1nncn1C1CCCCC1 +",[C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][NH2+1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1],1.1319,0.877932873826,3.92880103378329 +132779,"CC(C)CNC(=O)C1(NCc2cccc3cccnc23)CCCC1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][P],3.4094,0.838353104891,2.46667293776928 +114034,"Cc1cccc(SCC(=O)NC2CCCC2)c1N +",[C][C][=C][C][=C][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][S][N],2.72812,0.645982021329,2.10593759793761 +96831,"Cc1cn2c(=O)c(C(=O)NCCCc3cccc(F)c3)cnc2s1 +",[C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][N][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1],2.56612,0.721470999153,2.36877714788142 +88336,"Cc1cc[nH+]c(N[C@H]2CC[NH2+]C2)c1 +",[C][C][=C][C][=NH1+1][C][Branch1][=Branch2][N][C@H1][C][C][NH2+1][C][Ring1][Branch1][=C][Ring1][N],-0.44328,0.658903486692,5.86176022983507 +200723,"CCn1c([C@@H]2CCC[NH+]2Cc2occc2C)nc2ccccc21 +",[C][C][N][C][Branch1][P][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][O][C][=C][C][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],2.87762,0.797799930345,4.30457815780956 +230948,"N#C[C@]1(NC2CC2)CCC[C@H](Sc2cccs2)C1 +",[N][#C][C@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C@H1][Branch1][=Branch2][S][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S],3.79718,0.882192014126,3.99636142365109 +113017,"Cc1nc([C@@]2(C)CCCO2)nc(C)c1C[NH2+]C(C)C +",[C][C][=N][C][Branch1][O][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][NH2+1][C][Branch1][C][C][C],1.59084,0.906248709519,4.38604609728411 +114074,"CC[NH2+][C@@H](CCC(F)(F)F)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 +",[C][C][NH2+1][C@@H1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2],1.8842,0.81844072029,4.69893064550301 +86303,"COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccccc3)C(=O)[C@@H]12 +",[C][O][C][=Branch1][C][=O][C][=N][N][C@@][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=C],0.0669,0.630770035531,3.33962291741802 +100318,"Cc1cc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2ccc(Br)cc2)no1 +",[C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch1],3.32322,0.723969895038,2.76260650428001 +122138,"COC(=O)[C@@H](C)CN(C)Cc1ccc([N+](=O)[O-])c(F)c1 +",[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][=C][Ring1][#Branch2],1.9748,0.45590851368,2.70788795194215 +202384,"C[C@@H](CO)NC(=O)NCc1cccc(Cn2ccnc2)c1 +",[C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N],1.1114,0.754510543674,2.62693822981307 +188009,"CC[C@@H](C)Oc1cccc(NC(=O)[C@](C)(N)C(F)(F)F)c1 +",[C][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S],3.0821,0.867658996207,3.18625011298107 +220524,"COCCOCCn1cc(I)c(=O)[nH]c1=O +",[C][O][C][C][O][C][C][N][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],-0.1958,0.594171000464,2.56591351031337 +10331,"CCOc1cccc(NC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1 +",[C][C][O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2],3.4194,0.748663418941,2.49507300874441 +201469,"Cc1ccccc1-c1nc(C(=O)Nc2cccc(C)c2C(N)=O)cs1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][S][Ring2][Ring1][C],3.77814,0.727630737159,2.11863057683598 +180715,"O=C1C[C@@H](C(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)CN1CC1CC1 +",[O][=C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][C][N][Ring2][Ring1][=Branch1][C][C][C][C][Ring1][Ring1],1.6938,0.831175719102,3.28278497724868 +176563,"CCC(=O)N1CC[C@@H](C(=O)O[C@@H](c2ccc(F)c(F)c2)C(C)C)C1 +",[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2],3.4636,0.755320394021,3.06764708567286 +76465,"COC[C@@H]1CCC[NH+]1Cc1cc(C)n(Cc2ccco2)c1C +",[C][O][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][N][C],1.93994,0.889283142618,4.44321212745794 +159949,"COCC1CC[NH+](C/C=C/c2ccc(C#N)cc2)CC1 +",[C][O][C][C][C][C][NH1+1][Branch1][S][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P],1.51278,0.889713433995,3.68254948239409 +63084,"Cc1ccc(OCCCCN2CC[NH2+]CC2)c(C(C)(C)C)c1 +",[C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1],2.33052,0.818451475384,3.09819556562348 +244049,"Cc1cccc([C@@H](C)CNC(=O)c2nccnc2C(N)=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1],1.41742,0.880780828537,2.72665366644155 +73006,"C[NH+](C)Cc1cccc(NC(=O)N2CCC[C@H]2CCc2ccccc2)c1 +",[C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1],2.9602,0.81610753142,3.18284086807533 +30776,"Cc1cnc([C@@H](C)NC(=O)c2cnc([C@@H]3CCCO3)s2)s1 +",[C][C][=C][N][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][S][Ring2][Ring1][Ring2],3.25052,0.922709830991,3.60376766542862 +249374,"CCCCOC(=O)[C@@](C)(N)C(F)(F)F +",[C][C][C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F],1.6094,0.574765854844,3.09584739287523 +40602,"C[C@H]1C[C@@H](N(C)C(=O)c2cn(C)nc2C(C)(C)C)CC[NH+]1C +",[C][C@H1][C][C@@H1][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][NH1+1][Ring2][Ring1][Ring2][C],0.8552,0.894089613188,4.7440788358955 +166519,"COc1ccc(S(=O)(=O)[N-]c2nc(-c3cccc(F)c3)cs2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][=Branch1],4.3519,0.647144766085,2.88377669539273 +63536,"Cc1cc(C)nc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring1],3.80604,0.902002419883,2.08420297487862 +127012,"Cc1nnc(SCCC(=O)[O-])s1 +",[C][C][=N][N][=C][Branch1][=Branch2][S][C][C][C][=Branch1][C][=O][O-1][S][Ring1][O],0.07862,0.665858668701,3.12899470826098 +219181,"Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=O)N1CCO[C@@H](c2ccccc2)C1 +",[C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N],3.63332,0.638702821438,2.80410910814319 +30430,"CN[C@@H](C[NH+](C)C)c1cc(C)cc(F)c1 +",[C][N][C@@H1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2],0.53912,0.757455417763,3.98067849741558 +81944,"CC(C)c1ccc(CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C2CC2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.1656,0.756519795601,2.81705676942818 +223960,"C[C@H]([NH2+]Cc1ccco1)c1cccc(C#N)c1 +",[C][C@H1][Branch1][#Branch2][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2],1.97588,0.872502819145,3.68005787881957 +106333,"C/[NH+]=C(/NCCc1nc(C(C)C)no1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 +",[C][/NH1+1][=C][Branch2][Ring1][C][/N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N],-1.2853,0.512630124248,3.70016170009005 +185381,"CCOc1ccc2cc(C(=O)Nc3ccc(C(C)=O)cc3)c(=O)oc2c1 +",[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.6466,0.545331749365,1.95233423129717 +101828,"O=C1[C@H]2CC3=c4ccccc4=[NH+][C@H]3CN2C(=O)CN1/N=C/c1ccccc1Cl +",[O][=C][C@H1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C][N][Ring1][=N][C][=Branch1][C][=O][C][N][Ring2][Ring1][C][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],-0.9497,0.701618679469,4.37656688880442 +134484,"Cc1cc(OCC(=O)OC(C)C)cc2c1C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 +",[C][C][=C][C][Branch1][=N][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][O][Ring2][Ring1][C],4.57062,0.429987742515,2.98851908821778 +115521,"CCOc1ccc2c(c1)CN(C(=O)N[C@H]1CCCn3c(C)nnc31)CC2 +",[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2],2.58802,0.91615066626,3.02346609884456 +207503,"CCC(=O)Nc1nc(C)cc(C)n1 +",[C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2],1.44194,0.754563470517,2.01065117858026 +168099,"COc1ccc(NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][/N][=C][/C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch2],1.8904,0.419341642052,2.20650138641344 +203758,"O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1nc[nH]n1 +",[O][=C][Branch2][Ring1][O][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][N][=C][NH1][N][=Ring1][Branch1],1.1605,0.823700618581,2.53336725215055 +222780,"CCC1(CNC(=O)NCCc2nnc3n2CCC3)CCC1 +",[C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1],1.6463,0.843841286512,2.69606054350909 +176351,"Cc1nn(C)c2ncc(NC(=O)N(C)[C@@H](C)c3ccccc3Cl)cc12 +",[C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2],4.15502,0.735681254281,2.81653959137694 +34031,"CN(C)C(=O)Sc1ccc(CNc2ccc(C#N)cc2)cc1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][S],3.94408,0.839326502328,2.17990747629346 +108035,"C/C=C(\C)C(=O)N/N=C/c1cccnc1 +",[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1],1.4979,0.4639622701,2.55602432759512 +245237,"COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(OC)c1O +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][C@H1][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O],2.0229,0.884558619767,3.38219092681431 +77859,"CS[C@@H]1CC[C@@H](NC(=O)N[C@@H](CO)c2ccccc2F)C1 +",[C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1],2.4424,0.782205116575,3.46647766318353 +46843,"CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2ccc3c(c2)OC(F)(F)O3)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][=C][Ring2][Ring1][#Branch1],3.6498,0.773284194699,2.75704025269071 +12603,"CCOC[C@@H]1CCCN1C(=O)c1ccc(-n2nc(C)cc2C)cc1 +",[C][C][O][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N],3.13024,0.836241526565,2.63572162151571 +180900,"CC(C)Cc1cc(C(=O)N[C@@H](CO)C(=O)[O-])n(C)n1 +",[C][C][Branch1][C][C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1][N][Branch1][C][C][N][=Ring1][#C],-1.5408,0.688578352161,3.37145170675157 +148368,"Cc1ccc([C@H](C)[NH2+]CC(C)(C)N2CCS(=O)CC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][N][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],1.77074,0.903105733586,4.10210104349073 +98075,"CCCNC(=O)C[C@@H](C[NH3+])N1CC[NH+](C(C)(C)C)CC1 +",[C][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][C][NH3+1][N][C][C][NH1+1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2],-1.4878,0.589945958233,4.73732399451592 +157205,"CC(C)N[C@](C)(C#N)CCC[NH+]1C[C@H](C)[C@@H](C)C1 +",[C][C][Branch1][C][C][N][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][NH1+1][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],1.21758,0.755024297274,5.17220426013833 +168222,"CCS[C@H]1CCCC[C@H]1NC(=O)NCC(=O)N1CCc2ccccc21 +",[C][C][S][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],2.9392,0.839906987342,3.22710181963464 +125216,"CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(C(F)(F)F)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],4.641,0.737991917188,3.26600387738137 +174998,"O=c1cc([O-])cc(-c2ccc(Cl)cc2)o1 +",[O][=C][C][=C][Branch1][C][O-1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C],2.0338,0.744045380265,2.63629575616655 +98030,"Cc1nc2ccccn2c1C(=O)NCC(C)C +",[C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C],2.02852,0.882392618097,2.14242501064579 +221547,"O=C(COC(=O)c1ccccc1Br)Nc1ccc(F)cc1Cl +",[O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],4.0371,0.777899115214,1.78883029287402 +22609,"COc1ccc(F)cc1[C@@H](C(=O)[O-])[NH+](C)CCn1ccnc1C +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][Branch1][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C],-0.65488,0.766857310068,4.28985711467359 +160890,"O=C(NC1CC1)c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1 +",[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=N][Ring1][=C][C][=N][Ring2][Ring1][Ring1],2.0869,0.76898292837,2.64242046694587 +56570,"CN(c1ccccc1C(=O)Nc1ccccc1Sc1ccccc1)S(C)(=O)=O +",[C][N][Branch2][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],4.4859,0.619780085848,2.10905175108915 +80482,"Clc1ccc([C@H](CNCc2csc(C3CC3)n2)n2cccn2)cc1 +",[Cl][C][=C][C][=C][Branch2][Ring1][=N][C@H1][Branch2][Ring1][C][C][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1],4.2496,0.658448356634,3.0391771935907 +86286,"CC(=O)Nc1cc(NC(=O)NCCCC[NH+]2CCCC2)ccc1C +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][C],1.53382,0.576824295012,3.25292330172758 +40862,"Cc1cccc(C)c1NC(=O)CN(C)c1ncnc2[nH]ncc12 +",[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],2.04464,0.773451303083,2.49834237652413 +78379,"CCc1cccc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 +",[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=C],3.55762,0.873566130372,2.44997049505109 +124628,"C[NH+](CCOC(F)(F)F)CC(C)(C)O +",[C][NH1+1][Branch1][N][C][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][C][C][Branch1][C][C][O],-0.1916,0.689378975775,4.75747288738073 +167214,"Cc1c(C(=O)NCCn2c(C)cc3ccccc32)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],3.59634,0.556399296723,2.11355497244038 +63679,"C[C@@H]1CCCC[C@@H]1OCc1ccc(N)c2cccnc12 +",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1],3.9123,0.831534714009,3.00871047699267 +114076,"COCc1nc2cc(Cl)ccc2[nH]1 +",[C][O][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2],2.3627,0.801644822992,2.09115367932275 +245269,"Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O],2.82072,0.835525666978,1.8724576389788 +175168,"Cc1cc(NC(=O)C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)n(C)n1 +",[C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][Branch2],2.63632,0.836254031232,2.53227651090192 +120969,"Cc1noc(COc2ccccc2-c2ccccc2)n1 +",[C][C][=N][O][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1],3.62402,0.704588055469,1.83042583450487 +112668,"O=C(c1cn[nH]c1-c1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],3.8316,0.722974027789,2.12785495592086 +8255,"O=C(Nc1c[nH]nc1-c1ccccn1)N1CC[C@H](CO)C1 +",[O][=C][Branch1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1],1.3178,0.802077556561,3.16934114280172 +63284,"Cc1cc2nc(C(C)C)cc(N[C@@H](c3nc(C4CC4)no3)C(C)C)n2n1 +",[C][C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][C][C][N][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][=Branch2],4.23072,0.684642190954,3.43679986807533 +240521,"CCC1CCC(C[C@@H](O)C(F)(F)F)(C(=O)[O-])CC1 +",[C][C][C][C][C][C][Branch1][=C][C][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][S],1.6362,0.849059865565,3.85368347236135 +131768,"COc1cc(C)c(Br)cc1C(=O)c1c(F)ccc(N)c1F +",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][F],3.85752,0.649967601212,2.37156999405854 +223876,"COC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][=C],2.4162,0.457152206973,1.93748657983807 +41280,"CCOCc1ccccc1NC(=O)C1=Cc2cc(F)ccc2OC1 +",[C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O],3.7767,0.881996495076,2.32663414178266 +12808,"CC(C)C[C@H]1[C@H]2C[C@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N +",[C][C][Branch1][C][C][C][C@H1][C@H1][C][C@H1][Branch1][C][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring1][=C][Branch1][Ring1][C][#N][C][#N],3.40474,0.826492021767,4.40407317568779 +197093,"O=C(NC1CCCCC1)[C@H]1C[C@H](O)CN1C(=O)Nc1ccccc1 +",[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1026,0.796399116343,2.76025688243129 +104071,"CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)c1ccc(Cl)cn1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],2.8643,0.911803707194,2.70667800872836 +243024,"CNC(=O)[C@@H]1CCC[NH+](Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C1 +",[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][=N][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][O][Ring1][S][C][Ring2][Ring1][#Branch1],1.4043,0.594421431107,4.12164000683448 +188720,"Cc1nc(NC(=O)N[C@H]2CCOC2)ccc1Br +",[C][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][#C][Br],2.06292,0.882460028097,2.88154465275992 +123467,"C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1Cl +",[C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.3357,0.866912708166,2.39637088527798 +34143,"CCCOc1ccccc1NC(=O)c1coc(Br)c1 +",[C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][Br][=C][Ring1][=Branch1],4.0832,0.867867908863,2.10150791788349 +45166,"NC(=O)CCSc1ccccc1NC(=O)Cc1cccc(F)c1 +",[N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.9744,0.75825428477,1.97691965463064 +198651,"O=C(NCC1C2CC3CC(C2)CC1C3)c1ccc(C[NH+]2CCCCCC2)[nH]c1=O +",[O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=C][C][=C][Branch1][O][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][NH1][C][Ring1][=C][=O],2.1359,0.714015966238,4.75698773295481 +189597,"CC[NH+]1CC[C@H](N(C)Cc2cnc(-c3ccccn3)s2)[C@H](C)C1 +",[C][C][NH1+1][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C@H1][Branch1][C][C][C][Ring2][Ring1][Branch1],1.9501,0.914219466374,4.59221164907829 +146095,"COc1ccc(/C=C/C(=O)N2CCC(C3[NH+]=c4ccccc4=[NH+]3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2],-1.6127,0.681163099322,3.45732031432098 +60520,"CS(=O)(=O)NCC[C@@H]1CCCC[NH+]1Cc1nnnn1C1CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1],-1.1153,0.696043803419,4.61540167017329 +135350,"Cc1ccc([C@H](C)N(C)C(=O)NCCN2CCOCC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.02962,0.909493449071,2.51606216011604 +48854,"CSc1nnc(CN(C)[C@H]2CCSC2)s1 +",[C][S][C][=N][N][=C][Branch1][=N][C][N][Branch1][C][C][C@H1][C][C][S][C][Ring1][Branch1][S][Ring1][=N],2.1973,0.777399536179,3.48198431136907 +106395,"C[C@@H]1C[C@H]1NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 +",[C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N],2.2128,0.897714529041,2.88359660381315 +222449,"CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1CCCS(C)(=O)=O +",[C][C][C@@H1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],0.423,0.752409189009,3.28456049943672 +246086,"CCn1cc2c(C(F)F)cc(=O)n(CCC(=O)Nc3cccc(C(F)(F)F)c3)c2n1 +",[C][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][N],4.2031,0.574916044516,2.74524007401399 +110848,"O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 +",[O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P],3.7951,0.566733914851,2.2493285123762 +85101,"CO[C@@]1(C)C[C@H]([NH2+]Cc2cccc(OCC#N)c2)C1(C)C +",[C][O][C@@][Branch1][C][C][C][C@H1][Branch1][P][NH2+1][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][Ring1][P][Branch1][C][C][C],1.85598,0.874976577281,4.32401045057451 +98323,"CC(C)CCC(=O)Nc1cc(-c2ccncc2)n[nH]1 +",[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O],2.8464,0.859668364892,2.46284381531939 +126042,"Cc1nn(-c2ccccc2)c(C)c1NC(=O)N[C@H]1CCCC[C@H]1C +",[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C],4.18934,0.853366214409,2.78934277658829 +80756,"CCc1noc(C)c1C(=O)N1CC[C@@]2(CCC[NH+](Cc3cccc(OC)c3OC)C2)C1 +",[C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][=Branch2][C][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][Ring1][P][C][Ring2][Ring1][Branch1],2.27382,0.766076837102,4.63951312721052 +209213,"COc1ccc(C)cc1Nc1c([N+](=O)[O-])nn(-c2ccccc2C)[n+]1[O-] +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N+1][=Ring1][#C][O-1],2.78294,0.32418376494,2.86312756638674 +136645,"COC1CC[NH+]([C@H]2CC[C@](NC3CC3)(C(N)=O)C2)CC1 +",[C][O][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C@H1][C][C][C@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][N][C][C][Ring2][Ring1][C],-0.7913,0.647325228528,4.93817269753075 +103469,"Cc1nc(-c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cs1 +",[C][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][=C][S][Ring2][Ring1][=Branch2],4.47722,0.521920118148,2.02471995100212 +183415,"CCCN(C(=O)[C@@H](C)N[C@@H](C)c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 +",[C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],2.45982,0.804485429221,3.30745126941807 +161154,"COC(=O)c1sccc1C[NH+]1CCCC[C@H]1CCO +",[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O],0.8545,0.800789018837,4.58888350134149 +165077,"COC(=O)c1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1],4.01744,0.704181744805,2.01066618123159 +183725,"CN(CC1=NC(=O)C2=C3CCC[C@@H]3SC2=N1)Cc1cccc(F)c1 +",[C][N][Branch2][Ring1][#Branch1][C][C][=N][C][=Branch1][C][=O][C][=C][C][C][C][C@@H1][Ring1][Branch1][S][C][Ring1][Branch2][=N][Ring1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.1906,0.830919046866,3.77201948694951 +91669,"COc1ccc(F)c(CN2CCC[C@](O)(C[NH2+]C3(C(N)=O)CCCC3)C2=O)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][C][N][C][C][C][C@][Branch1][C][O][Branch1][P][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][Ring1][P][=O][=C][Ring2][Ring1][#Branch2],0.0493,0.623852654002,3.85566031972403 +241854,"CCOCCN(C)CN1C[C@@H](c2ccccc2)CC1=O +",[C][C][O][C][C][N][Branch1][C][C][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O],1.9283,0.717597851311,2.86353627521768 +93591,"Cc1noc(C)c1-c1n[nH]c2c1CN(S(=O)(=O)c1ccsc1)CC2 +",[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C],2.49004,0.769958801866,2.98649275874115 +29302,"CCc1onc(C)c1NC(=O)[C@H]1CCCN1C(=O)Cc1cccs1 +",[C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1],2.77912,0.896964751495,3.01883451744331 +167486,"COc1ccc2c(c1)C[C@@H](NC(=O)N1CCN(c3cccc(Cl)c3)CC1)CO2 +",[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][O][Ring2][Ring1][#Branch1],3.1839,0.845314336758,2.6635071967786 +70538,"C[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(I)c1 +",[C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],4.3506,0.741169458933,2.25277518499212 +196570,"CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C)CC2)c(=O)c2cc3c(cc21)OCO3 +",[C][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][N][O][C][O][Ring1][#Branch1],1.6686,0.716783804404,3.02412204273888 +228396,"CC(C)(CNC(=O)/C=C/C1CC1)c1ccccc1Cl +",[C][C][Branch1][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][/C][=C][/C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],3.7,0.794483700993,2.4729720204476 +35811,"CC(C)c1ocnc1CN(C)Cc1cc([N+](=O)[O-])ccc1Cl +",[C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl],3.9916,0.572490703531,2.77132412641753 +195472,"CC(C)C(=O)Cn1nnc2ccccc21 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.6564,0.768074827695,2.17253531660612 +20719,"CC(C)CO[C@H]1CC[NH+](Cc2c[nH]nc2-c2ccccc2)C1 +",[C][C][Branch1][C][C][C][O][C@H1][C][C][NH1+1][Branch1][P][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],1.9065,0.860737080496,4.47807490218321 +3343,"O=C(Nc1cccc(OC[C@H]2CCCO2)c1)N1CCC[C@@H](CO)C1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][N][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2],2.4806,0.866985929528,2.85662135448098 +226065,"c1ccc(CC[NH+]2CCCN(Cc3noc(C4CC4)n3)CC2)cc1 +",[C][=C][C][=C][Branch2][Ring1][=N][C][C][NH1+1][C][C][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2],1.2803,0.878201753218,3.7850602519408 +34152,"COc1ccccc1[C@@H]1S[C@H](C)C(=O)N1c1c(C)n(C)n(-c2ccccc2)c1=O +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],3.66012,0.642314225375,3.25911999215871 +26398,"O=C(OCC(=O)N1CCOCC1)c1ccccc1F +",[O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],0.8413,0.77357736235,1.80295150762708 +149563,"CCOC[C@H]1CCCN(C(=O)/C=C/c2cccc(Cl)c2Cl)C1 +",[C][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C],4.2817,0.717055561104,2.78395620478105 +149546,"CCC(=O)N1CCC(N2C[C@@H](CO)OC[C@@H]2C)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][C@@H1][Branch1][Ring1][C][O][O][C][C@@H1][Ring1][Branch2][C][C][C][Ring1][#C],0.469,0.826469984687,3.39767895368788 +68903,"CCOC(=O)NCCC(=O)Nc1ccc2c(c1)COC2 +",[C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1],1.7915,0.866719809765,2.15147692899468 +62158,"C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(=O)[nH]c1 +",[C][C@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1],1.2108,0.860249435569,2.93821672506507 +50551,"NC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2 +",[N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][C][=C][Ring1][S][C][C][C][Ring1][Branch1],1.6175,0.81167277842,2.21477657282358 +197758,"C1CCC([NH2+]CCN2CCOCC2)CC1 +",[C][C][C][C][Branch1][N][NH2+1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C],0.2147,0.741315865577,3.42949004188084 +210919,"C#CCCOc1ccc(F)cc1C(C)=O +",[C][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=O],2.4304,0.429328189513,2.20327795932925 +74254,"COC(=O)c1cc(O)c2c(c1)OC(C)(C)C2 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],1.8923,0.741656820103,2.42459784923026 +83035,"CC(C)CCO[C@@H]1CCN(C(=O)Nc2cc(C#N)ccc2OC(C)C)C1 +",[C][C][Branch1][C][C][C][C][O][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2],4.01438,0.769477670955,2.86659794499841 +125860,"O=C(c1cn[nH]c1-c1cccc(Br)c1)N1CCN(c2ncccn2)CC1 +",[O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],2.5916,0.712621544444,2.3477410279252 +4871,"C[C@@H](CNC(=O)NCC[C@@H](C)O)Oc1cccc(Cl)c1 +",[C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.1774,0.724916696735,2.8739393508774 +55694,"CCS[C@H]1CC[C@H](Nc2ccc([N+](=O)[O-])cc2C(N)=O)C1 +",[C][C][S][C@H1][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][N][=O][C][Ring2][Ring1][C],2.7798,0.617978310111,3.28907490680794 +42057,"COc1cccc([C@H]2CCCN2C(=O)c2cccc(CCC(C)(C)O)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][N][=C][Ring2][Ring1][=Branch2],4.376,0.789518415605,2.57618814206912 +144028,"CCC1(CC)C[NH+]([C@H]2CCCCC[C@H]2[NH3+])C1 +",[C][C][C][Branch1][Ring1][C][C][C][NH1+1][Branch1][O][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][NH3+1][C][Ring1][=C],0.6345,0.674116353054,5.19163000286227 +4253,"COc1cccc(C(=O)NC(C)(C)c2nc(C)cs2)c1F +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring2][Ring1][C][F],3.26432,0.927365407616,2.5159164949261 +49421,"CN(CCCCCBr)C[C@H]1CCC[NH+]1C +",[C][N][Branch1][#Branch1][C][C][C][C][C][Br][C][C@H1][C][C][C][NH1+1][Ring1][Branch1][C],1.1605,0.549106839166,4.79970430665752 +191458,"CC(C)CC(=O)N1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],2.6006,0.840558620148,2.78418346889319 +5359,"C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 +",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1],3.2357,0.800679838406,2.8944144890674 +39773,"CCCC(=O)Nc1cccc(CNc2nc(-c3ccccn3)nc(C)c2C)c1 +",[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],4.50614,0.607460941655,2.23301562158574 +61301,"COCCN(Cc1ccccn1)C(=O)N[C@H]1CCCC[C@@H]1C +",[C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],2.8183,0.873184805707,2.93515718240299 +148072,"C[C@H](NC(=O)[C@@H]1CC[C@H](C[NH3+])O1)c1ccc(C#N)cc1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Ring1][C][NH3+1][O][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],0.52498,0.855254996148,3.80506204712026 +232537,"Cc1ccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@@H1][Ring1][=Branch2][C@H1][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=C],1.42372,0.52760968559,3.78208507789877 +138529,"CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)ccc12 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Branch1],3.8172,0.676026106306,2.74066666409711 +64117,"CC(C)n1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc2c1=O +",[C][C][Branch1][C][C][N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O],4.9708,0.314911427608,2.23038447283316 +123392,"COC(=O)c1c(NC(=O)c2cc(C)no2)c(C)nn1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#C][C],1.06384,0.854124123476,2.49117733385298 +6291,"CN(C)c1ccc([C@H](O)CNC(=O)CC2CCCCC2)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1],2.8726,0.842924341183,2.50549665143118 +12189,"CSCC[C@H](C(=O)Nc1ccc(C(C)=O)cc1)N1C(=O)c2ccccc2C1=O +",[C][S][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],3.2456,0.564558931591,2.58957156232758 +36787,"CN(C)C(=O)CCc1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],1.2022,0.849093661732,3.18138367582193 +120067,"C[C@H]1CN(C(=O)C(=O)Nc2ccccc2N2CCCCC2)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2],2.2512,0.837272625231,2.93057969070723 +234993,"C/C(=N/NC(=O)COc1ccc(F)cc1)c1ccc(F)cc1 +",[C][/C][=Branch2][Ring1][Ring2][=N][/N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.884,0.676490753795,1.79939953584681 +215297,"CC(C)(c1ccccc1)c1ccc(OCC[NH+]2CCCC2)cc1 +",[C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C],3.07,0.855251612288,3.18753196585558 +58019,"CCc1noc(CC)c1CNC(=O)Nc1cccc(-c2nnnn2CC)c1 +",[C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=N],2.7945,0.658296822852,2.71351157622364 +155958,"N#Cc1ccsc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O +",[N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring1][=N][=O],2.59318,0.806677929905,2.90861151186307 +54860,"O=C(CCC1CCCC1)N1CCc2nc(-c3cnccn3)nc(O)c2C1 +",[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring1][=N][C][Ring1][P],2.4943,0.906808167421,2.71131369998998 +232086,"O=[N+]([O-])c1ccccc1SN1CCc2ccccc2C1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],3.6602,0.477459347472,2.54354099433043 +30692,"CCN(CC)C(=O)CCC(=O)N1CCC[C@@H](C)[C@@H]1c1ccc(C)cc1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.94322,0.757396683521,2.98308066578848 +200570,"CCCc1nc(C(=O)N2CCC[NH+]3CCC[C@@H]3C2)n[nH]1 +",[C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][#Branch2][=N][NH1][Ring1][P],-0.3496,0.822803719186,4.80044336823935 +93813,"CCN(C(=O)CSC[C@@H](C)CO)c1nc2ccccc2s1 +",[C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][C@@H1][Branch1][C][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],3.0108,0.841450097616,2.86491227153406 +24597,"Cc1ccccc1CCNC(=O)C[S@](=O)C1CCCCC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],2.73512,0.873691547781,2.81416130673614 +204630,"Cc1sc2nc(CN3CC[C@@H]4[C@H](CCC[NH+]4C4CC4)C3)nc(N)c2c1C +",[C][C][S][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][C@@H1][C@H1][Branch1][N][C][C][C][NH1+1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C],1.92194,0.869357608631,4.62979280385955 +128347,"CN(Cc1ccccc1F)C(=O)NCCc1c(F)cccc1F +",[C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.488,0.877909987539,2.05504674412768 +106941,"C[C@@H](C(=O)c1ccccc1)n1cnc2ccc(F)cc2c1=O +",[C][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O],2.9795,0.691247626542,2.47061550999197 +206477,"Cc1c([C@@H](C)NC(=O)CCc2nc3ccccc3s2)cnn1-c1ccc(F)cc1 +",[C][C][=C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.73952,0.479142340347,2.72058170884466 +160410,"CC(C)C1=NN2C(=N)/C(=C/c3cn(Cc4ccccc4[N+](=O)[O-])c4ccccc34)C(=O)N=C2S1 +",[C][C][Branch1][C][C][C][=N][N][C][=Branch1][C][=N][/C][=Branch2][Ring1][S][=C][/C][=C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][Ring2][Ring1][N][S][Ring2][Ring1][#C],4.87297,0.308858196097,2.92724743857686 +58678,"CN1CCO[C@@H]([C@H](O)Cc2ccncc2)C1 +",[C][N][C][C][O][C@@H1][Branch1][=C][C@H1][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C],0.3156,0.817958211976,3.30909830629797 +109267,"C[C@@H]1SCCC[C@@H]1N[C@@H]1CC[NH+]2CCC[C@H]12 +",[C][C@@H1][S][C][C][C][C@@H1][Ring1][=Branch1][N][C@@H1][C][C][NH1+1][C][C][C][C@H1][Ring1][Branch2][Ring1][Branch1],0.6797,0.752799373663,5.88944758799082 +122636,"NC(=O)N1CCC[C@@H](C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1 +",[N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1],2.314,0.875871707524,2.65176925834194 +185180,"Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][#C],4.77182,0.483178074965,1.83145712701132 +23939,"COC(=O)[C@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C +",[C][O][C][=Branch1][C][=O][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C@H1][Ring1][=C][C],1.64104,0.780308449855,3.1987951152178 +135440,"C[NH+](C)[C@@H]1CC[C@H](NC(=O)Nc2ccc(OC3CCCC3)cc2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Branch1],2.1951,0.776436632294,3.67128765166206 +102278,"CN1C[C@H](C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)CC1=O +",[C][N][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O],1.6612,0.903843302291,2.87805661517309 +11067,"Cc1cc(C)cc(NC(=O)C(=O)NCc2ncc(C)s2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],2.32326,0.856048131426,2.31489693608204 +233304,"C[NH+](Cc1ccc(C(=O)[O-])cc1)[C@H]1CC(C)(C)OC1(C)C +",[C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C],0.4109,0.892902116971,4.71725162147258 +4213,"C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(F)cc1 +",[C][C@@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.3806,0.631530406404,2.72083277847031 +134323,"C[NH2+][C@H](Cc1ccc(OC)c(Br)c1)[C@H]1CSCCS1 +",[C][NH2+1][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C@H1][C][S][C][C][S][Ring1][=Branch1],2.4106,0.870328767219,4.31241939877738 +208053,"CCN(Cc1ccccn1)S(=O)(=O)c1ccc(F)c(NC(C)=O)c1 +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O],2.3899,0.866961492666,2.12469783895505 +167907,"C[C@H]1C[C@@H]1COC(=O)CCNC(=O)c1ccsc1 +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1],2.0672,0.806259177354,3.01808208637299 +210954,"COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2OC)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][=C],3.7253,0.720580085895,3.22644040277701 +97645,"COc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=O][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring2][Ring1][=Branch1],4.65542,0.633715800473,3.49398503658975 +44824,"Cc1onc(-c2ccc(F)cc2)c1C(=O)NCc1ccnc(Oc2ccccc2)c1 +",[C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],4.90642,0.473858491654,2.19436315740662 +90396,"CSc1ccsc1C(=O)NC[C@H](O)c1c(Cl)cccc1Cl +",[C][S][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],4.2402,0.751047311021,2.95839549771758 +20222,"COc1ccc(OCC2CC[NH+](CC(=O)Nc3ccn(C)n3)CC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][C][C][NH1+1][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][Branch2],0.7411,0.778137680341,3.31803010484828 +73320,"CCC(=O)N1CCC(Cc2cc(NC3CCCC3)nc(C)[nH+]2)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][C][Branch1][C][C][=NH1+1][Ring1][=N][C][C][Ring2][Ring1][Ring2],2.74972,0.897524282749,3.2743812989733 +25525,"[NH3+]CC1([C@@H](O)c2ccc3ccccc3n2)CCCCC1 +",[NH3+1][C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][C],2.4606,0.9000215846,3.48496581591292 +235183,"COc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring2][Ring1][Ring1],2.3925,0.618832073461,3.21240224112182 +126879,"CCc1ccc(O)c(NC(=O)CO[C@H]2CCC[C@H](C)C2)c1 +",[C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1],3.4884,0.798320692342,2.88680290662811 +245573,"CC1(C)CN(C(=O)C2CCN(C(=O)CCOc3ccccc3)CC2)C1(C)C +",[C][C][Branch1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][Ring2][Ring1][Branch2][Branch1][C][C][C],3.3411,0.781804805573,2.54874934645341 +143171,"COc1ccc2[nH]cc(C(=O)N(C)Cc3ccccc3)c(=O)c2c1 +",[C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],2.8089,0.798041306364,1.96349004380902 +68928,"CC[C@H]1CCCC[C@H]1NC(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1 +",[C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][=Ring1][=C],3.28838,0.848148513327,3.16047553446012 +67574,"CN(C)C(=O)CCNC(=O)N(C)Cc1cccc(Cl)c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.9597,0.90809917406,2.02438502616067 +150976,"C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)NCCNC(=O)C2CC2)C1 +",[C][C@H1][C][C@H1][Branch1][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring2][Ring1][O],2.4524,0.655819933734,2.85068904528042 +51163,"CC[C@H](NC(=O)c1nccn2ccnc12)c1ccc(C)cc1 +",[C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],2.91882,0.79760777014,2.7888396149193 +129117,"CC1(C)C[C@H]2C[C@](C)(C[NH+]2CCC#N)C1 +",[C][C][Branch1][C][C][C][C@H1][C][C@][Branch1][C][C][Branch1][=Branch2][C][NH1+1][Ring1][=Branch1][C][C][C][#N][C][Ring1][=C],1.38358,0.735607597159,6.17557169213065 +206629,"COc1ccc(C(=O)N2CCC[C@@H](C[NH3+])C2)cc1O +",[C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][Ring1][Branch2][C][=C][Ring1][S][O],0.4949,0.851816555099,3.00428263853676 +95934,"CC[C@H](NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1 +",[C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2],3.7753,0.894183591674,3.09674887472645 +207134,"CCOC(=O)c1nnnn1[C@@H]1CCOC2(CCSCC2)C1 +",[C][C][O][C][=Branch1][C][=O][C][=N][N][=N][N][Ring1][Branch1][C@@H1][C][C][O][C][Branch1][Branch2][C][C][S][C][C][Ring1][=Branch1][C][Ring1][O],1.4671,0.789588198577,4.23008658446509 +176066,"Cc1cccc(C2=CC[NH+](CCCS(C)(=O)=O)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][NH1+1][Branch1][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1],1.10172,0.894716842718,4.05476309708003 +239202,"Clc1cc(Cl)cc(C[NH2+]Cc2cccc(CN3CCOCC3)c2)c1 +",[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch1][C][NH2+1][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1],3.0892,0.840938729886,2.90231785893507 +34582,"CCO[C@H]1C[C@@H]([O-])C12CC[NH+](Cc1nnc(C3CC3)o1)CC2 +",[C][C][O][C@H1][C][C@@H1][Branch1][C][O-1][C][Ring1][Branch1][C][C][NH1+1][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][C][Ring1][#C],-0.3502,0.833660513256,5.62657673683884 +192058,"C[C@@H](O[C@H]1CCC[C@@H]1C[NH3+])c1ccccc1 +",[C][C@@H1][Branch1][O][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1],2.1748,0.8319323848,3.71902217571548 +100099,"O=C(Nc1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.6653,0.711905032096,2.3695500837122 +116680,"O=C(NCc1ccc2c(c1)OCO2)c1cn(CCC2CCCCC2)nn1 +",[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][=N],2.9072,0.853699458884,2.32162349545767 +139855,"CCOC(=O)C[C@@H](C)Sc1ccncc1 +",[C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1],2.5154,0.569132413558,2.69678893697602 +195892,"CC(C)(C)c1nnc(NC(=O)Cc2cc(F)ccc2F)s1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][Ring1][P],3.295,0.929720640577,2.27797641395444 +181995,"C[C@H](O)[C@H](NC(=O)c1ccc(-c2nnn[n-]2)cc1)C(=O)[O-] +",[C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][O-1],-2.2751,0.664505831903,4.31106190946046 +82757,"COc1cc([C@H]2CN3C(=O)CNC(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C +",[C][O][C][=C][C][Branch2][Ring2][Ring2][C@H1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][C],3.2828,0.650296049925,3.52306040277701 +11383,"N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1],1.82558,0.757388560571,2.68588625008655 +23357,"O=C(COC(=O)c1ccccc1Br)c1ccc(Br)cc1 +",[O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],4.2513,0.548533372003,1.73016249868814 +33791,"CCc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)nc2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2],2.7953,0.726332311507,2.6081999493321 +178944,"COc1ccccc1OC[C@@H](C)CNc1cnccc1C#N +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][C][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N],3.08888,0.839812280722,2.7223385160182 +185452,"Cc1ccccc1C(=O)Nc1ccc(I)cc1C(=O)Nc1ccccn1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1],4.49922,0.542586419393,1.97748645412062 +113666,"O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)o1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][/C][=N][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][#C],4.2452,0.461304569007,2.52786004137653 +157856,"C[C@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)c1nc(C(C)(C)C)no1 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2],3.2596,0.882985041798,3.41005733849696 +174982,"CCOC(=O)c1nnnn1CCc1ccsc1 +",[C][C][O][C][=Branch1][C][=O][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1],1.154,0.756026946603,2.65191399157368 +86695,"C[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1 +",[C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1],0.522,0.824528507565,3.4906991681425 +329,"COCCN1[C@@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@H]1C +",[C][O][C][C][N][C@@H1][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][#C][C],-0.7689,0.727699134537,4.59548603979426 +126032,"COc1ccc(OC)c(CN2CC[NH+](Cc3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N],1.4944,0.626973408685,3.26551338873104 +49775,"CC[NH+](Cc1cc2cc(OC)ccc2[nH]c1=O)[C@@H]1CCS(=O)(=O)C1 +",[C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][C][Ring1][N][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],0.1286,0.823449757418,4.15605213027235 +210585,"COc1ccc(OC)c([C@@H]2CCCN2C(=O)[C@@H](C)Oc2ccc(-n3cnnn3)cc2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=N],2.8105,0.573236959025,3.05422855240179 +52288,"CCOc1ccc(-c2cc(C(=O)Nc3cc4c(cc3C)OCCO4)[nH]n2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][=Branch2][NH1][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2],3.80732,0.682609727969,2.24579728825241 +209519,"COC(=O)c1ccc(C(=O)N2CC[C@@H](C)[C@H](O)C2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][Ring1][S],1.3161,0.837115799674,2.6368277424858 +65218,"COc1ccc(C(F)(F)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2],0.9688,0.862833081633,4.04556201756783 +141858,"CCCN(CC(F)F)C(=O)N[C@@H]1CC[C@H](SC)C1 +",[C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][Ring1][S][C][C][Ring1][#Branch1],2.9572,0.803370798905,3.63694124492872 +145372,"CO[C@H]1CCC[C@H](OC(=O)c2ccc(-n3ccnn3)cc2)C1 +",[C][O][C@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring2],2.3817,0.811624260931,3.11959413295244 +104874,"Cc1ccc(OCCCC(=O)N2CCOC[C@@H]2C)cc1C +",[C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][C],2.70974,0.779388394614,2.53006533541932 +239156,"C[C@H](Oc1ccc(Br)cc1Br)C(=O)N1CCCCCC1 +",[C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],4.3815,0.715726996252,2.4176383718053 +23206,"Cc1ccc(S(=O)(=O)Cc2nnc(-c3ccccc3C)o2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1],3.63576,0.704763496952,2.22815037000609 +223788,"CN(C(=O)Cn1ncc2ccccc21)C1CCS(=O)CC1 +",[C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1],1.4058,0.870259426641,2.82164515889371 +95497,"CCN(Cc1ccccc1)C(=O)CNC(=O)N[C@@H]1CCC[C@@]1(C)CO +",[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][O],1.8854,0.708763890949,3.24156132512914 +206675,"CN(C)C(=O)CNC(=O)CNC(=O)c1cc2sccc2n1C +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C],0.174,0.844207346549,2.42608643410983 +83551,"COC(=O)c1ccc(NC(=O)CNc2cccc(NC(C)=O)c2)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1],2.4822,0.700938074188,1.76031585156126 +46282,"COC(=O)c1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1F +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][F],4.1246,0.698354194189,2.05188698915606 +51651,"C[C@H]1CC[C@H](C)N(C(=O)NC[C@@H](C)c2nc(-c3ccccc3)no2)C1 +",[C][C@H1][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][Branch2],3.6701,0.89524601718,3.31454621875209 +132636,"CC(=O)C[C@@H]1CCCN1S(=O)(=O)N1CCCC1 +",[C][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],0.7705,0.762432607578,2.84414543017399 +121297,"COC(=O)c1c(NC(=O)N/N=C\c2cccc(OC)c2OC)sc2c1CCCC2 +",[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][/N][=C][\C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][S][C][=C][Ring2][Ring1][Branch1][C][C][C][C][Ring1][=Branch1],3.5863,0.414700782639,2.44508443371635 +210228,"CSCc1ccc(C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)o1 +",[C][S][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][P],0.9433,0.88798396595,3.70637922134038 +119607,"CCCN1CCC[C@]2(CC[NH+](Cc3ncccn3)C2)C1=O +",[C][C][C][N][C][C][C][C@][Branch2][Ring1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring1][P][=O],0.284,0.886712668449,4.89317132903399 +64760,"CNc1cccc(CSC[C@H](C)CO)n1 +",[C][N][C][=C][C][=C][C][Branch1][#Branch2][C][S][C][C@H1][Branch1][C][C][C][O][=N][Ring1][=N],1.9849,0.782474465139,3.00713399192108 +193995,"CC(C)Oc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=C],-0.5527,0.702686587803,3.4255829199882 +198921,"CSc1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4cc(Br)ccc4[nH]3)C2)cc1 +",[C][S][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][P][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring1][S][C][=C][Ring2][Ring1][O],4.6226,0.49050141061,2.85080315727575 +239707,"C/C(=C\C(=O)NCc1nc(C)no1)C(C)(C)C +",[C][/C][=Branch2][Ring1][C][=C][\C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C],1.98662,0.82045819409,2.82389427414825 +126409,"Cc1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)n(-c2ccc(F)cc2)n1 +",[C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch1][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][#Branch1],1.28042,0.925238504275,3.40164400874979 +229005,"C[C@@](O)(CNC(=O)N[C@@H](c1ccccc1)C1CCCC1)CN1CCOCC1 +",[C][C@@][Branch1][C][O][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1],2.3003,0.684825656073,3.15737255121318 +159175,"Cc1c(S(=O)(=O)c2ccc(C(C)C)cc2)nnn1-c1ccc(Cl)cc1 +",[C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][=N][N][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.18532,0.65862511606,2.21744922948768 +45049,"CN(C[C@@H](O)C1CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1 +",[C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O],2.357,0.876902516488,2.80083242549856 +16834,"Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)N4CCCCCC4)C3)ncn2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][O],2.89814,0.809805667587,2.87606275233416 +9988,"COc1ccc(Br)cc1S(=O)(=O)N1CCCC[C@H]1C +",[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C],3.0208,0.834523494593,2.44359846414802 +68069,"Cc1ncsc1CNC(=O)N[C@@H]1CCCOc2c1ccc1ccccc21 +",[C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],4.31782,0.694585312322,2.95418944297411 +78651,"O=C(c1ccc(-n2cnnn2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N],-0.3928,0.745365515341,2.84580332961379 +184673,"O=C(/C=C/c1cccnc1)N(Cc1ccccn1)c1ccc(F)cc1 +",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.8623,0.64483884907,2.23185819086579 +104246,"COc1ccc(S(=O)(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1F +",[C][O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][F],3.2138,0.570408551176,2.46010005215517 +54650,"CCCOC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(C)cc1)CCC2 +",[C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][/C][=Branch2][Ring1][C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1],3.93364,0.618706403395,2.46490916021859 +235682,"O=C(c1cnc(-c2ccccc2F)s1)N1CCO[C@H]2CCC[C@H]21 +",[O][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][N][N][C][C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2],3.3427,0.831311874703,3.19091547124239 +80600,"Cc1c(C[NH2+]CC(C)C)cnn1[C@H](C)C1CC1 +",[C][C][=C][Branch1][=Branch2][C][NH2+1][C][C][Branch1][C][C][C][C][=N][N][Ring1][O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1],1.88192,0.808912199385,4.34519473637196 +168332,"Cc1ccc([C@H](C/[NH+]=C/c2ccccc2O)N2CCOCC2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][=N][C][/NH1+1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1],0.86662,0.816384640128,3.64379806777379 +155105,"Cc1cc([C@H]([NH2+]CC2(CO)CCOCC2)C(C)C)c(C)s1 +",[C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][#C][NH2+1][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2][C][Branch1][C][C][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring2],2.41454,0.847288170146,4.13887082928256 +202556,"Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 +",[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],3.76602,0.449901071755,1.99631707911972 +140282,"C=CCNC(=O)[C@@H](C)[NH+](C)[C@@H]1CCN(c2ccccc2Cl)C1=O +",[C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O],0.6507,0.76310027776,4.25036129942794 +218028,"O=C(COc1cccc(Cl)c1)N/N=C1/C(=O)Nc2ccccc21 +",[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][/N][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.1914,0.846334557215,2.25909152122558 +29680,"C[NH+](C[C@H](O)COc1ccc(F)cc1)C[C@H]1CCCO1 +",[C][NH1+1][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][C][C][C][O][Ring1][Branch1],0.2591,0.772763040541,4.02385392103582 +206588,"CC[NH+](CCNC(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1)C(C)C +",[C][C][NH1+1][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][C][Branch1][C][C][C],0.78,0.64367564642,3.83414110534892 +144219,"O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)n1cccn1 +",[O][=C][Branch1][C][O-1][C@@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1],-0.1444,0.668963877501,4.16037790496017 +238194,"Cc1[nH]c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)cc2c1C +",[C][C][NH1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C],4.01714,0.654093141843,2.66473448345994 +57997,"CC(C)(C)[NH2+]CC(=O)NC[C@@H]1CCCO1 +",[C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1],-0.3565,0.697326443942,3.79627221223735 +106439,"O=C1c2ccccc2[C@@H]2OC[C@@H](Cc3ccccc3)N12 +",[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][Ring1][N],2.7825,0.830331050788,2.98549907115712 +218216,"CCC[C@@H](O)c1ccn(CC(=O)Nc2ccc(Cl)cc2)c1 +",[C][C][C][C@@H1][Branch1][C][O][C][C][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S],3.6137,0.834432954872,2.70645360139064 +103141,"O=C(NNC(=O)c1cccc2cn[nH]c12)c1cc(-c2ccccc2)on1 +",[O][=C][Branch2][Ring1][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O],2.2927,0.493082333572,2.31630114938269 +239452,"Cc1nc(C(C)(C)NCc2ccncc2)sc1C +",[C][C][N][=C][Branch2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][=Ring1][S][C],3.17984,0.904992454943,2.60183450291499 +150032,"COC(=O)C1(c2ccccc2)CCN(C(=O)c2cc(C)oc2C)CC1 +",[C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1],3.24344,0.791444172802,2.32813870870411 +3417,"COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C],4.3133,0.564779810791,2.51579404408453 +34359,"C[C@@H](NC(=O)c1cnn(CC(=O)NC2CCCCC2)c1)C(C)(C)C +",[C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][#C][C][Branch1][C][C][Branch1][C][C][C],2.4964,0.867500980205,2.82282468609819 +74484,"CNc1ncc(CN(C)C(=O)[C@H]2CC[C@@H]([NH3+])C2)cn1 +",[C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][C][=N][Ring1][P],-0.1127,0.818756120773,3.92100086950791 +211628,"COc1ccc(Cl)c(NNC(=O)c2cccc(NC(C)=O)c2)c1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],3.0639,0.726014112104,1.8939705422046 +229893,"C[C@H]1COC[C@@H](C)N1Cc1cc(Cl)c2c(c1)OCCO2 +",[C][C@H1][C][O][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1],2.7204,0.835693912328,3.34356789706806 +61135,"O=C1N(Cc2ccc(Cl)cc2Cl)C[C@@H]2C[NH2+]CCN12 +",[O][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C@@H1][C][NH2+1][C][C][N][Ring2][Ring1][C][Ring1][=Branch1],1.1766,0.886125696865,3.9251648349567 +124593,"Cc1nc(C[C@@H]2CCC[NH+](Cc3c(C)nc4sccn34)C2)no1 +",[C][C][=N][C][Branch2][Ring1][N][C][C@@H1][C][C][C][NH1+1][Branch1][P][C][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1],1.43324,0.793186296147,4.66506587307936 +216862,"CCOC[C@H]1CCCN(C(=O)Cc2csc(NC(=O)C(C)(C)C)n2)C1 +",[C][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N][C][Ring2][Ring1][Branch1],2.9453,0.831313366537,2.90750079539032 +80568,"CSCC[C@H](C)NC(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1 +",[C][S][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],3.4676,0.689719583509,3.09607062089421 +176338,"C=CC(C)(C)c1cc2ccc(OC)c(O)c2oc1=O +",[C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][Ring1][=N][=O],2.9708,0.673872061647,2.81120640958786 +216385,"CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccccc2)sc2c1CC[C@H](C)C2 +",[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1],4.59528,0.436565772265,2.81033437410198 +79190,"Cc1nn(C)cc1CN1CCOC[C@H]1CC(C)C +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][C],1.97542,0.823830479361,3.08662988152666 +164814,"Cc1cc(NC(=O)[C@H](C)Nc2cccc(OCC(F)(F)F)c2)on1 +",[C][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][O][N][=Ring2][Ring1][#Branch1],3.36322,0.825057293424,2.84015545532896 +76389,"C[C@H](Nc1c[nH+]ccc1N(C)C)c1ccoc1 +",[C][C@H1][Branch1][#C][N][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1],2.3328,0.880478253498,4.25678215275991 +6903,"C[C@@H](O)CC(C)(C)CNC(=O)/C=C/c1cccnc1 +",[C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1],2.0081,0.774738125053,3.00439432213618 +70978,"CCC(=O)Nc1ccc(Cl)c(NC(=O)CCCO)c1 +",[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][O][=C][Ring1][=C],2.3995,0.750654919124,1.81639273050677 +37631,"C[C@@H]([NH2+]Cc1cccc2cccnc12)c1ccc(Cl)s1 +",[C][C@@H1][Branch1][P][NH2+1][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1],3.7743,0.757639431008,3.54711594853891 +171504,"O=C(Nc1ccc(F)c(Cl)c1)C1CC[NH+](Cc2ccsc2)CC1 +",[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N],2.9742,0.861616015014,3.36443837437243 +88515,"Cc1nc2n(n1)[C@@H](c1ccccc1)C1=C(C[C@H](C)CC1=O)N2 +",[C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][O][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O][N][Ring2][Ring1][Ring1],2.85452,0.871849812548,3.56582091866673 +234016,"COc1cccc(C(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)c1OC +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1][O][C],2.51184,0.823517902478,2.13764965414571 +85672,"COc1cccc(CN(C)C(=O)N[C@H](C)c2ccc(OC(C)C)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2],4.385,0.766626445948,2.40610948345994 +129979,"CCc1ccc(N2C(=O)CS[C@@H]2c2cc(OC)ccc2OC)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][=Branch1],4.0448,0.791236653605,2.56391709662883 +109957,"CCSC[C@H](C)N(C)C(=O)c1cc(C)nc2ccc(OC)cc12 +",[C][C][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][Ring1][Branch2],3.76542,0.783708877808,2.93166482191517 +154835,"CNC(=O)c1ccc(NC(=O)N[C@H]2CCCc3c2cnn3C)cc1 +",[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring2],1.9788,0.809560539942,2.67697705137996 +34654,"Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O +",[C][N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][Branch1][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],2.3777,0.684491193144,2.99889620467647 +85853,"COc1cc(CN2CCN(C(=O)c3ccon3)CC2)cc(OC)c1 +",[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1],1.6498,0.836739121179,2.23371039596326 +206281,"COC(C)(C)CNC(=O)N1CCOC[C@@H]1C1CC1 +",[C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],1.2318,0.832699372656,3.26338694275115 +126614,"Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)c1ccc2c(c1)OCO2 +",[C][C][=N][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],5.32154,0.423262338947,2.19550546847504 +30076,"C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1C1CCC(C(F)(F)F)CC1 +",[C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][NH1+1][Ring1][Branch2][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2],0.1507,0.802140859893,5.31928404463925 +8523,"CCC[C@H](O)CNS(=O)(=O)N1CCCCCC1 +",[C][C][C][C@H1][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],0.8578,0.758944867614,2.73001187861916 +190960,"Cc1nc(CN(C)C(=O)N[C@@H](C)COc2ccccc2F)cs1 +",[C][C][=N][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][Ring2][Ring1][=Branch1],3.19952,0.867439463797,2.73875726697012 +165461,"Cc1ccc([C@@H](C)N[C@H](C)c2ccc(C#N)cc2)cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][N+1][=Branch1][C][=O][O-1],4.1867,0.637206524356,2.86758238939886 +238880,"Cc1ccc(CNC(=O)CN2CCCOC2=O)c(C)c1 +",[C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1],1.76194,0.918080744237,2.14805920198484 +51503,"CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c(F)cccc2F)NC(=S)N1 +",[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=S][N][Ring2][Ring1][#Branch2],4.01314,0.672001502606,2.8392531491815 +240908,"COc1cccc(SCC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1],3.541,0.65722549407,2.52809306554483 +235997,"CC(=O)Nc1cc(C(F)(F)F)ccc1N(C)C1CCCCC1 +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1],4.4327,0.856261137724,2.24873566487906 +194180,"O=C(CNC(=O)Nc1ccc(-n2cccn2)nc1)Nc1cccnc1 +",[O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1],1.4225,0.658138670057,2.23778737948539 +3444,"Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)Cc2ccc(Cl)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N],3.94062,0.692910763005,2.50438750463571 +60903,"C[C@H](NC(=O)C(=O)Nc1cccnc1Cl)[C@H]1CN(C)CCO1 +",[C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1],0.5088,0.636897900225,3.36594799486921 +168884,"CCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1 +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3409,0.726869018262,3.13189854459264 +182397,"COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(O)c3)n2C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][Ring2][Ring1][=Branch2],2.8509,0.604660140385,2.07166682097888 +216441,"CC[C@H](Br)C(=O)Nc1nc2ccc(C(C)C)cc2s1 +",[C][C][C@H1][Branch1][C][Br][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][N],4.5317,0.793902457276,2.7315665114853 +218656,"CN(C(=O)C1CC1)c1ccccc1C(=O)NNC(=O)Cc1ccc(F)cc1 +",[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.2022,0.795703274898,2.12646011568418 +144817,"COc1ccccc1CN(CCO)C(=O)Nc1cccc(Cl)c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.375,0.834608224054,1.89669716942354 +223104,"Cc1ccc(Br)c(O)c1 +",[C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2],2.46312,0.660414940033,1.9098318533794 +33939,"COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(C)cc1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=S][N][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C],2.26924,0.647554480031,2.76957014836208 +108980,"CN(Cc1cccc(C(N)=O)c1)C(=O)[C@H]1SCCc2ccccc21 +",[C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.7745,0.925322572599,2.93995623690033 +49131,"CC(C)CC(=O)Nc1cccc(CNC(=O)Nc2ccccc2N(C)C)c1 +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring2],4.0589,0.664669879627,2.02517273106879 +170567,"Cc1cc(N2CC[NH+](C)CC2)nc(Cl)c1C#N +",[C][C][=C][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][C][Cl][=C][Ring1][=C][C][#N],0.2498,0.745733836983,3.97738507611224 +81731,"C[NH+]1CC[C@@H](Cc2nccnc2C(=O)[O-])C1 +",[C][NH1+1][C][C][C@@H1][Branch1][#C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][#C],-2.0828,0.674895169022,5.23856252034479 +14311,"COc1ccc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C32)cc1COc1ccc(C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C@H1][N][=N][C][Branch1][C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],4.4562,0.761163071055,3.63549803248578 +221710,"CN(Cc1cnn(C)c1)C(=O)Nc1cccc(-c2nnc3n2CCC3)c1 +",[C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring1][=C],2.2887,0.783306583874,2.48071256638674 +19381,"O=C([O-])c1nc2c(F)cccc2s1 +",[O][=C][Branch1][C][O-1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],0.7989,0.688436883268,2.84867821154729 +147733,"Cc1ncccc1NC(=O)N1CCN(Cc2cccc3ccccc23)CC1 +",[C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P],3.89292,0.74553147011,2.03401632211066 +60498,"O=C([O-])c1ccc(-n2cccc2)c(F)c1 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],0.9799,0.741974553308,2.65270344847425 +129981,"COC(=O)c1ccc(C[NH+]2CCC(Oc3ccc(C#N)cc3)CC2)cc1F +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][F],2.11028,0.82351385296,3.30048779999986 +78163,"CCc1nc(N2CCOCC2)c2onc(-c3ccc(C)cc3)c2n1 +",[C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1],2.99222,0.730288123649,2.49102972706694 +153897,"CCOC(=O)c1cccc(NC(=O)[C@@H]2CC[NH2+][C@H]2C)c1 +",[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][NH2+1][C@H1][Ring1][Branch1][C][=C][Ring1][#C],0.7736,0.811905587985,3.60041418104723 +115554,"C[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CN1CCOCC1 +",[C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][N][C][C][O][C][C][Ring1][=Branch1],1.8832,0.605611592656,2.75629212273934 +16902,"CS(=O)(=O)[C@H]1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][C],2.23418,0.672863883547,3.28251663295244 +3226,"CCCSc1ncc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cn1 +",[C][C][C][S][C][=N][C][=C][Branch2][Ring2][Ring1][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch2],2.0865,0.448733552089,3.79662071105987 +241908,"CSc1nnc(SC[C@@H]2CCOCO2)s1 +",[C][S][C][=N][N][=C][Branch1][O][S][C][C@@H1][C][C][O][C][O][Ring1][=Branch1][S][Ring1][=N],2.1151,0.779179926172,3.40904632958341 +133664,"O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O],1.1179,0.775796035062,3.30048869343915 +74949,"CC[C@@H](NS(=O)(=O)c1ccc(CC#N)cc1)c1ccc(Cl)cc1 +",[C][C][C@@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.83568,0.834870857433,2.50171111312396 +182556,"O=C1N[C@H](C2CC2)C(=O)N([C@@H]2CCOC2)c2ccccc21 +",[O][=C][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],1.3305,0.901941831828,3.2562107423517 +165847,"CC(C)C[C@H](NC(=O)C=C1C[C@@H]2CC[C@H](C1)[NH+]2C)C(=O)Nc1nccs1 +",[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH1+1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1],1.3784,0.662804964433,5.44934467850388 +78194,"BrCCC[C@H]1CCCC[NH+]1Cc1ccccc1 +",[Br][C][C][C][C@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.7991,0.792227788832,4.38087693452932 +212601,"Cc1ccccc1[C@H]1C=NN=C1[C@H]1CCCN(C(=O)CCCc2ccccc2)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][=N][N][=C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P],4.78052,0.672397383757,3.37354122896112 +111326,"C[NH+](C1CCSCC1)[C@@H]1CCN(c2ccccc2)C1=O +",[C][NH1+1][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],1.2022,0.916126007392,4.21023434967171 +89233,"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)CN(C)Cc1ccc(C#N)cc1 +",[C][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2],3.95588,0.643934447305,2.77957538903268 +10567,"O=CC1=CCC[C@@H]([N+](=O)[O-])C1 +",[O][=C][C][=C][C][C][C@@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2],0.9409,0.343444493224,3.95944956106274 +144315,"Cc1cc(C(=O)C[NH+]2CCC[C@@H]2c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O +",[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O],3.55616,0.423403591402,4.21058744511178 +168300,"COc1cccc(CNC(=O)Nc2cc(C)cc3cccnc23)n1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1],3.26852,0.759935393668,2.22982945950841 +221018,"Cn1nccc1CNC(=O)Cc1noc2ccccc12 +",[C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],1.4202,0.785864540065,2.35304895189011 +62336,"Cc1nc(C)c(C(=O)N(C)[C@@H]2CCC[C@@H](C)C2)o1 +",[C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][O][Ring1][P],2.94214,0.802969738653,3.41233119783295 +112200,"CN(C[C@@H]1CCOC1)C(=O)Nc1cnn(C[C@H]2CCCO2)c1 +",[C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O],1.5623,0.90431887262,3.3011496617986 +50920,"CCCc1cc(NC(=O)C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n(C)n1 +",[C][C][C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch2],2.9027,0.786044717878,3.21634567485067 +222111,"CCC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]([NH+](C)[C@@H](C)C2CC2)C1 +",[C][C][C][NH2+1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@@H1][Branch1][=C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][S],-1.2957,0.644542338485,6.10213323729259 +28583,"CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2COC(=O)c1ccccc1 +",[C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.4848,0.781251614886,3.91391075686946 +220107,"CCOCCN(C)C(=O)c1oc2c(OC)cccc2c1C +",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C],2.85832,0.762241503085,2.29263566287249 +81501,"CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2nc(-c3cccs3)oc2C)C1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][Ring2][Ring1][C],2.37482,0.858890018746,4.26778272429336 +89821,"CC(C)Oc1ncccc1CNC(=O)c1cnccn1 +",[C][C][Branch1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],1.5888,0.901944216187,2.2051562812214 +162376,"CCCN(Cc1cccnc1)C(=O)c1sccc1C +",[C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C],3.50392,0.816817961742,2.15958996916554 +223018,"Cn1nnnc1-c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 +",[C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1],2.333,0.674852660531,2.19408567843721 +185492,"Clc1ccc([C@@H](Cl)[C@H]2COCCO2)c2ccccc12 +",[Cl][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][Cl][C@H1][C][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],4.1885,0.743451164085,3.16529655495454 +241356,"CCC[NH2+][C@H](Cc1ccncc1)[C@H]1CSCCO1 +",[C][C][C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][C][S][C][C][O][Ring1][=Branch1],1.0981,0.84969471078,4.5131162634412 +129847,"CC(C)(C)N1C[C@H](C(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)CC1=O +",[C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1][=O],2.6498,0.861002606619,2.72453658960799 +17632,"CC(C)NC(=O)CCN1C(=O)[C@H](C)SC1=S +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][Ring1][#Branch1][=S],1.1499,0.780223004808,2.97252517264132 +155806,"C[C@@H]1CCC[C@]([NH3+])(c2nc([C@]3(C)CCCO3)no2)C1 +",[C][C@@H1][C][C][C][C@][Branch1][C][NH3+1][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C@][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][C],1.7425,0.891038775896,4.86202688023503 +48693,"CC(C)(C)C(=O)/C=C\c1ccncc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=N][C][=C][Ring1][=Branch1],2.71,0.666309073096,2.29735022131967 +69431,"CCOc1ncccc1C(=O)O[C@@H]1CCC[C@H](C(F)(F)F)C1 +",[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],3.7582,0.770228830554,3.15165947027905 +37111,"O=C(C[C@H]1SCCNC1=O)Nc1cc(Cl)cc(Cl)c1 +",[O][=C][Branch1][O][C][C@H1][S][C][C][N][C][Ring1][=Branch1][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],2.5536,0.898303066759,2.93685709426971 +133377,"CS(=O)(=O)NC1CCN(C(=O)CCCSc2ccccc2)CC1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C],2.0991,0.602533374846,2.1545530274117 +183641,"Cc1ccc(CNC(=O)NC[C@@H]2CC[C@@H](C(=O)[O-])O2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2],-0.51328,0.790523961629,3.47993224169981 +199136,"CCCN1C(=O)CCc2cc(NC(=O)c3cscc3C)ccc21 +",[C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring2],3.99802,0.889578854644,2.44353503924602 +9912,"CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccco1 +",[C][C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1],0.6579,0.770794904548,2.43339381736946 +156638,"CN(C(=O)CCCC[NH3+])C1CCC(C)(C)CC1 +",[C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][C][NH3+1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2],1.8258,0.738424490813,3.19553113033554 +145337,"CCOc1ccc(F)c(C(=O)NCC(=O)N(C)C)c1F +",[C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][S][F],1.1815,0.894979426341,2.15594656462221 +149688,"Cc1ccc(C)c([C@H]2CCN(C(=O)OC(C)(C)C)CC2=O)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch1],3.59694,0.776191475484,2.7948715389275 +40389,"O=C(N[C@@H]1CCOC1)c1ccc(S(=O)(=O)N2CCC(CO)CC2)cc1 +",[O][=C][Branch1][=Branch2][N][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring1][P],0.5983,0.808307323962,2.62946524967455 +157277,"Cc1ccc(C)c(Nc2nc(C)nc3sc4c(c23)CCC4)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],4.84886,0.703103076506,2.28233434619775 +43501,"CCn1cc[nH+]c(N2CCO[C@H](c3cccc(O)c3)C2)c1=O +",[C][C][N][C][=C][NH1+1][=C][Branch2][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O],0.9658,0.930212939912,3.904336318216 +156669,"Cc1cc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@H]24)O3)on1 +",[C][C][C][=C][Branch2][Branch1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@][Branch2][Ring1][=C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring1][Ring1][#C][O][Ring2][Ring1][Ring1][O][N][=Ring2][Ring1][=C],2.54046,0.692593213713,5.02538459210018 +152030,"Cc1csc(SCc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2)n1 +",[C][C][=C][S][C][Branch2][Ring1][P][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2],4.87242,0.46353892418,2.20716795100212 +30468,"COc1ccc([C@H]2N=C(CS[C@@H]3N=NC(=O)c4cc(-c5cccs5)nn43)[C@H](C)O2)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@H1][N][=C][Branch2][Ring1][N][C][S][C@@H1][N][=N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][Ring1][#C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#C],4.9826,0.450037652259,4.5800288876417 +238900,"CC1(C(=O)N2CCC[C@@H]3CCC[C@@H]32)CCCC1 +",[C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][C][C][C][C][Ring1][S],3.3578,0.669370757072,3.15193933955287 +21265,"CC(C)OCCS(=O)(=O)NCc1ccccc1C#CCO +",[C][C][Branch1][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][O],0.8748,0.744243461162,2.58251205544543 +213906,"CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 +",[C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring1][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1],-1.1391,0.514681957103,4.00594636447792 +239004,"Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3CCC[C@@H]3O)cc2F)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][=C][Ring1][S][F][N][=Ring2][Ring1][#Branch1],2.51904,0.903223108345,2.97650241729876 +236210,"COc1c(C)cnc(COc2cccc(N)c2C)c1C +",[C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][P][C],3.17666,0.855970874742,2.29124362755927 +112868,"N#Cc1ccc(Cl)c(NC(=O)C(=O)N2CC[C@@H](O)C2)c1 +",[N][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][C],0.74338,0.75966567511,2.73904208309401 +67957,"NC(=O)c1cc(NC(=O)[C@@H]2CC=CCC2)ccc1Cl +",[N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl],2.7337,0.830385712843,2.56994969223778 +89799,"CC(C)(CC(=O)N1CCc2ccccc2C1)CC1=Nc2ccccc2S(=O)(=O)N1 +",[C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N],3.3998,0.820813726604,2.96005328925106 +131048,"C[NH2+][C@H](Cc1ccccc1)c1cc(C(F)(F)F)ccc1F +",[C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F],3.3215,0.819050358346,3.22036472848681 +153066,"CC(C)N(C(=O)c1ccc(Br)s1)C(C)C +",[C][C][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][Branch1][C][C][C],3.7696,0.804962216712,2.44646803004652 +108759,"O=C(Nc1cnn(CCc2ccccc2)c1)c1ccc(F)cc1F +",[O][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.6563,0.756618523394,1.9341719344248 +58405,"NC1=C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)N=[NH+]1 +",[N][C][=C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][=NH1+1][Ring2][Ring1][Branch1],-1.3139,0.749773163358,3.44658906546875 +63111,"O=C(NCCCCOc1ccc(F)cc1)N1CCCCCC1 +",[O][=C][Branch2][Ring1][C][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1],3.5703,0.796443570109,1.79252984757137 +75174,"O=C(c1ccc([O-])nn1)N1CCN(Cc2ccncc2)CC1 +",[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N],-0.0968,0.810772135561,2.60417840526368 +184206,"COC(=O)CCC(=O)NC(C)(C)c1cccc(F)c1 +",[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.1302,0.834513916192,2.11649328741592 +246923,"Cc1nc(-c2cccc(C(=O)N[C@H]3C[C@H]3c3c(F)cccc3F)c2)n[nH]1 +",[C][C][=N][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2][=N][NH1][Ring2][Ring1][=Branch2],3.34422,0.740890417083,3.15642232863891 +50249,"CCc1ncc(CN[C@@H](C)[C@@H](O)c2ccc(F)cc2)s1 +",[C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][C],3.0563,0.850467558784,3.10359687335493 +188931,"O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2-n2cc(Br)cn2)c[nH]1 +",[O][=C][Branch1][C][O-1][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][NH1][Ring2][Ring1][Branch1],1.7205,0.693103436182,3.82189227586143 +28929,"Cc1nnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc12 +",[C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1],4.54752,0.511506762293,2.48351896314787 +245761,"O=C(c1cn(Cc2ccccc2F)nn1)N1CCC(O)(c2ccccc2)CC1 +",[O][=C][Branch2][Ring1][Ring2][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=N][Ring1][=N][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],2.5893,0.753347139694,2.33554942500454 +124354,"CNC(=O)C1CC[NH+](C[C@@H](O)Cn2cnc3cc(C)c(C)cc32)CC1 +",[C][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C][C][Ring2][Ring1][Branch1],0.05494,0.737219900418,4.08479628511798 +228113,"CC(C)[C@H](C)[NH2+][C@@H](C)c1nc(Cc2ccccc2)no1 +",[C][C][Branch1][C][C][C@H1][Branch1][C][C][NH2+1][C@@H1][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N],2.3293,0.880397812244,3.77953148873954 +33723,"O=C(Nc1ccccc1)c1ccc(C(=O)N2CCOC[C@@H]2CCO)cc1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][O][C][=C][Ring1][P],2.1623,0.865334567294,2.44189071422917 +168270,"CCOC[C@@H]1CC[NH+](Cc2cc(C#N)n(C)c2C)C1 +",[C][C][O][C][C@@H1][C][C][NH1+1][Branch1][P][C][C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Ring1][Branch2][C][C][Ring1][#C],0.6465,0.861649020436,4.87297619606814 +110242,"Cc1cc([C@@H](C)NC(=O)C(=O)Nc2ccc3[nH]ccc3c2)c(C)s1 +",[C][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1],3.66214,0.619054336638,2.84757582898515 +94750,"CC(C)Cc1noc(C[NH+](Cc2cccc(Cl)c2)C(C)C)n1 +",[C][C][Branch1][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][C],2.915,0.844765324677,3.81331797917799 +118123,"CNC(=O)NC(=O)[C@H](N[C@@H](C)c1cc(C)ccc1OC)c1ccccc1 +",[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.85112,0.738974159467,2.84503007292166 +81953,"CSCCN(C)C(=O)NC[C@@H]1CN2CCCC[C@@H]2CO1 +",[C][S][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][Ring1][#Branch2],1.2441,0.839652185013,3.48658409140004 +8465,"CC1CCN(C(=O)c2csc(C(C)C)c2)CC1 +",[C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][S],3.7436,0.761095895701,2.24260635270799 +34931,"CN(C)c1ccccc1NC(=O)CCSc1ccc(F)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.0126,0.787715181951,1.94363179391132 +180116,"Cc1ccc(C(=O)N2CCC[C@H](CCc3ccccc3F)C2)cc1O +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O],4.32472,0.861914159061,2.50382993006458 +169236,"CCOC(=O)CCc1c(C)[nH]c2c(C(=O)Nc3cc(Cl)ccc3C)cnn2c1=O +",[C][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=N][N][Ring1][S][C][Ring2][Ring1][Branch1][=O],3.04084,0.593850890358,2.61603626767507 +88172,"CN(C[C@H]1CCC[NH2+]C1)c1ncc(Cl)cn1 +",[C][N][Branch1][#Branch2][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1],0.5396,0.856910044847,4.29810806800682 +286,"O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21 +",[O][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][/C][Ring1][O][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.4651,0.747021214321,2.49735749180214 +156373,"C[C@@H]1NC(=O)/C(=C/c2ccccc2Cl)NC1=O +",[C][C@@H1][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][Ring1][#C][=O],1.3154,0.7470880675,2.88625835979756 +215583,"CNC(=O)CCCn1cc(C(=O)[O-])cc1Br +",[C][N][C][=Branch1][C][=O][C][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][Br],0.1403,0.859045866022,3.25343505853259 +26967,"O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1 +",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C],2.4836,0.692820407041,2.02362889081651 +226415,"C[C@H](NC1CC[NH+]([C@H](C)c2ccncc2)CC1)c1ccc(F)cc1Cl +",[C][C@H1][Branch2][Ring1][Branch2][N][C][C][C][NH1+1][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl],3.3332,0.838372431992,4.14563234509509 +134666,"Cn1ncc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c1-n1cccc1 +",[C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Ring1][Branch1],2.8532,0.59845064788,2.54525545113976 +96940,"CN(CCC#N)Cc1ccccc1OCC(F)(F)F +",[C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F],2.97318,0.790616281969,2.26646462399789 +145154,"Cn1c(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)nnc1-c1cccc([N+](=O)[O-])c1 +",[C][N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][N][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],1.4097,0.333440092068,3.21460137450296 +142943,"CCCc1cc(NC(=O)Cc2csc(Cc3ccccc3)n2)n(C)n1 +",[C][C][C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1],3.6011,0.687363254833,2.35505315925357 +189874,"O=C(c1ccccc1O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 +",[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P],1.8171,0.884547301166,1.98295064330981 +86031,"O=C(NCc1cccnc1)[C@@H]1CCC[NH+](C2CCN(Cc3nccs3)CC2)C1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][C],1.1138,0.772676049729,4.13749814202242 +35837,"CNS(=O)(=O)c1cc(C(=O)NCc2cccs2)c(C)o1 +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][O][Ring1][#C],1.48762,0.883401963743,2.48226516602081 +7301,"CC[C@@H](NC(=O)Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1CCOCC1 +",[C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1],2.1174,0.857345533435,2.72071335368322 +132874,"CCCC[C@H]1CCC[C@@H]1NC(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1 +",[C][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][NH1+1][=C][Ring1][=N],2.8839,0.763859728962,4.24191908592526 +69412,"CC[C@H](C)n1ncc(C(=O)NCc2ccc(C)s2)c1C1CC1 +",[C][C][C@H1][Branch1][C][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1],4.03142,0.842573269699,3.03968342684508 +81865,"O=C([O-])C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 +",[O][=C][Branch1][C][O-1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.6798,0.896782775609,2.80518632739806 +145546,"CN(C)C(=O)N(CCC[NH3+])C1CCCCC1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][NH3+1][C][C][C][C][C][C][Ring1][=Branch1],0.9347,0.775847994653,3.14353099283085 +28446,"Cn1nc([C@H]2CCC[NH2+]C2)c2nccnc21 +",[C][N][N][=C][Branch1][=Branch2][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][Ring1][#C],-0.1959,0.744717985847,4.34701259373087 +61316,"C[C@H]1C[NH+](Cc2ccc(C[NH2+]C(C)(C)C)cn2)C[C@@H]1C +",[C][C@H1][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][N][C][C@@H1][Ring2][Ring1][C][C],0.6142,0.846318001417,5.33808648374454 +19442,"CC[C@@H]1CCC(=O)[C@@H](CCc2ccc3c(c2)CCO3)C1 +",[C][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][C],3.9495,0.801001070098,3.17264655126322 +223191,"CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nc(-c2cccnc2)cs1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O],4.5008,0.665105298425,4.07807241578909 +81515,"CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@]2(O)C(=O)c3c(cc4cccc(O)c4c3O)C[C@@H]12 +",[C][O][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][O][O][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][C],1.3359,0.561576257191,4.09167993909959 +143634,"CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC3(CCCCC3)CC2)c1 +",[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Branch1],3.9122,0.673888004278,2.79860218047477 +235512,"Cn1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc2sccc21 +",[C][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][=N],3.3701,0.532769754232,3.26875340336756 +245703,"CCS[C@@H]1CC[C@@H](NC(=O)NC2(c3nccs3)CCCC2)C1 +",[C][C][S][C@@H1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1],3.8858,0.827781306889,3.79332201756783 +75126,"CC(C)C(=O)N1CCN(CCS(C)(=O)=O)CC1 +",[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N],-0.1688,0.728476653221,2.08452812030209 +51709,"COC(=O)c1cnn(-c2cccc(C)c2)c1-n1cccc1 +",[C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][C][=C][Ring1][Branch1],2.75802,0.689736958017,2.26555823581679 +190360,"Cc1ccc(C)c(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch1],4.06588,0.800689939293,2.11672751552848 +113303,"O=C(NCCCn1cccn1)NCC1CCCCCCC1 +",[O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][Branch2],2.9329,0.784926602243,2.17127835988626 +95679,"Cc1c(N)nc(-c2ncc[nH]2)[nH]c1=O +",[C][C][=C][Branch1][C][N][N][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][NH1][C][Ring1][N][=O],0.05062,0.608886890289,3.05249833717143 +148375,"CC(C)c1n[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1 +",[C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][C],3.3844,0.548392658429,2.53474131273986 +183041,"Cc1cc(C(=O)N/N=C/c2ccc(C)s2)[nH]n1 +",[C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][NH1][N][=Ring1][S],1.85194,0.646773453939,2.77616273568671 +13597,"Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N],3.01252,0.930772147988,1.92201006883182 +169763,"O=C(Cc1ccc(F)c(F)c1)N[C@H]1CCSc2ccc(F)cc21 +",[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C@H1][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O],3.9997,0.884806638729,2.70821917525414 +152834,"CC(C)C[C@H]1Nc2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2NC1=O +",[C][C][Branch1][C][C][C][C@H1][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][=Branch1][=O],1.654,0.617736126838,3.96203562616397 +49354,"c1ccc([C@H]([NH2+]Cc2cccnc2)c2ccccn2)cc1 +",[C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1],2.3296,0.777887962231,3.29702361442845 +145639,"O=[N+]([O-])c1ccccc1/C=N/Nc1nncc(-c2ccccc2)n1 +",[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N],2.8928,0.436350273115,2.3075859908032 +212738,"C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCN(CC(F)(F)F)C1 +",[C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2],1.1642,0.85396703611,3.66406129838099 +234176,"CC(NCCC(C)C)=C1C(=O)N(C)C(=O)N(C)C1=O +",[C][C][Branch1][=Branch2][N][C][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O],0.9465,0.616781642169,2.58806746785733 +230695,"CC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2],0.0398,0.752291039526,2.46213997670747 +74283,"Cc1[nH]c2ccccc2c1CC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12 +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],3.21992,0.418764249547,2.70521719843785 +170837,"C[NH2+][C@H](C)C(C)(C)C[NH+](C)CCc1ccccc1 +",[C][NH2+1][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.3517,0.71253343945,4.71939681792714 +249234,"COC(=O)C(C)(C)C[NH+](C)C[C@H]1CCCO1 +",[C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][C][O][Ring1][Branch1],-0.1207,0.690280952601,4.43548488170436 +225901,"C=C[C@H](O)[C@@H](F)C(=O)OCC +",[C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][F][C][=Branch1][C][=O][O][C][C],0.4345,0.49165135005,3.69038690876621 +209026,"Cc1ccc([C@@H](C)N[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2],3.67952,0.842937458167,2.86022102207198 +74089,"C[C@H]1C[C@H]([C@]2(O)CCCCC2(C)C)CC[C@H]1C +",[C][C@H1][C][C@H1][Branch1][S][C@][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C@H1][Ring1][#C][C],4.39,0.687547104406,3.88367354436601 +146811,"CCCN(C(=O)Cc1c(C(=O)[O-])c(C)cn1CC)c1cccc(Cl)c1 +",[C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][N][Ring1][=Branch2][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],2.81902,0.756174092445,2.8952211456789 +24853,"Cc1csc(CC[NH2+]C[C@@H]2C=C[C@@H]([NH3+])C2)n1 +",[C][C][=C][S][C][Branch1][#C][C][C][NH2+1][C][C@@H1][C][=C][C@@H1][Branch1][C][NH3+1][C][Ring1][=Branch1][=N][Ring1][#C],-0.25598,0.558301561435,5.40488827285315 +25587,"Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)OCO3)[C@H](C)C1=O +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][C][=O],3.25462,0.781615541428,2.73954178579382 +137991,"COc1cc2c(C(=O)Nc3ccc(F)cc3F)cn(CC(C)C)c(=O)c2cc1OC +",[C][O][C][=C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C],4.2052,0.627914957931,2.28300311341361 +64889,"CN[C@]1(C(=O)OC)CCC[C@@H]1CCn1cc(Cl)c(C)n1 +",[C][N][C@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@@H1][Ring1][=Branch2][C][C][N][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][Ring1][#Branch1],2.16632,0.849503588436,3.71555893129698 +977,"COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 +",[C][O][C][=C][C][Branch2][Ring2][Ring2][C@H1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][N][C][=C][Ring1][S][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],5.2758,0.447394312402,2.90868017369865 +235910,"CC(=O)c1ccc(CC(N)=O)s1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][Ring1][=Branch2],0.9785,0.720059626109,2.31348915756168 +176935,"CC[C@@](C)([N+](=O)[O-])[C@@](C)(CC)[N+](=O)[O-] +",[C][C][C@@][Branch1][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][Ring1][C][C][N+1][=Branch1][C][=O][O-1],1.8772,0.508139254038,4.3205869383809 +52000,"Cc1nn(C)cc1[C@H](C)NS(=O)(=O)N(C)C(C)C +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C],0.96412,0.88210681823,3.132251272831 +106914,"NC(=O)c1cccc(CCNc2cc(-n3cccn3)nc(N)n2)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N][=C][Ring2][Ring1][Branch1],0.998,0.630020038523,2.41233180064554 +88690,"Cc1cc(F)ccc1C(=O)OCc1nncn1C1CC1 +",[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1],2.41752,0.804054523939,2.38089464154528 +210746,"COc1cccc(C[NH2+]Cc2ccc(Br)c(C)c2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring1][P],3.02972,0.890019048889,2.92697202044759 +26129,"C[NH+]1CCN(CCC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2cc(F)ccc2F)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C@H1][Ring1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][#C],-1.6081,0.637469297237,4.82915555327868 +67331,"C[C@@H]1OCC[C@@H]1C(=O)NCCCC(C)(C)C +",[C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C],2.3539,0.749403217494,3.34543837007645 +206191,"COc1cccc(C[C@H](N[C@H](C)c2cnc3cc(C)nn3c2C)C2CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][C@H1][Branch2][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],4.02664,0.663024757964,3.33348595825148 +90153,"O=C(NCc1nccc2ccccc12)c1cnn(-c2cccc(Cl)c2)c1 +",[O][=C][Branch1][P][N][C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N],4.0039,0.575390289063,2.21090823440293 +174674,"CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc4ccccc4c2O3)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][P][C][=C][Ring2][Ring1][=N],2.7652,0.492959943629,4.54973306009936 +89288,"CCOC(=O)C(C)(C)NC(=O)c1cc(Br)cn1C +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C],1.8591,0.868067537008,2.49031133433889 +215506,"Cc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)C(C)C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][Ring1][S][C][=Branch1][C][=O][C][Branch1][C][C][C],3.70022,0.809430213256,2.85734817801958 +239209,"Cn1c(C[NH+]2CCC(CS(N)(=O)=O)CC2)nnc1-c1ccccc1 +",[C][N][C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][O][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.4345,0.793628640016,3.60955135602622 +16756,"C=CCOc1cccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)c1 +",[C][=C][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C@@H1][C][C][Branch1][S][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][=N][NH1][C][=Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=C],5.30234,0.356156280089,3.27131191909178 +192295,"[NH3+]CCc1n[nH]c(-c2cccnc2)n1 +",[NH3+1][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O],-0.3489,0.71875115889,3.28461191777469 +210508,"CN(C)/C=N\C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1 +",[C][N][Branch1][C][C][/C][=N][\C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][NH1][Ring1][P],3.2733,0.52395290068,2.69069978623854 +184620,"Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1cccc(N(C)C)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2],3.52994,0.675709879374,2.11359510796143 +198425,"CC[NH+](CC(=O)Nc1c(C)cc(C)cc1Cl)[C@H](C)c1cccc(O)c1 +",[C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],3.26694,0.727033767401,3.86756414995138 +10059,"CC(C)(O)CC[NH+]1CCC[C@H]1C1CC[NH2+]CC1 +",[C][C][Branch1][C][C][Branch1][C][O][C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1],-0.8319,0.61939967345,6.11955947299086 +9666,"C[C@H](Oc1ccc(F)c(F)c1)C(=O)OCCc1cccnc1 +",[C][C@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.913,0.763422369018,2.50990732140636 +187415,"Fc1cccc(CN2CCC[C@@H](c3nnc(-c4cccnc4)o3)C2)c1F +",[F][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][C][C][C@@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][P][=C][Ring2][Ring1][Branch2][F],3.7894,0.690445306899,2.809356851881 +131387,"CN1CCc2cc(C[NH2+]C3CCN(c4ccc(C(=O)NCc5ccc6c(c5)OCO6)cc4)CC3)ccc21 +",[C][N][C][C][C][=C][C][Branch2][Ring2][S][C][NH2+1][C][C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][P][Ring2][Ring2][Ring2],3.07,0.516806540008,3.0791495204842 +183022,"CCOC(=O)C(=O)N1CCN(c2cnc3ccccc3n2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S],0.8415,0.613434157877,2.18218662612069 +141332,"C=C(C)C(=O)[C@H]1CCOc2ccccc21 +",[C][=C][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.6979,0.686059426382,2.92551750840459 +103520,"Cc1nc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N(C)C(C)C)cc1 +",[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C],2.80362,0.640211435115,2.17085992152122 +165982,"CC(C)Oc1cccnc1C(=O)NCc1cnn(Cc2ccccc2)c1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N],3.0436,0.702964853146,2.17791933561751 +202057,"CC(=O)c1cccc(NC(=O)c2nn(-c3ccccc3)c(C)cc2=O)c1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][=O][=C][Ring2][Ring1][#Branch1],2.99582,0.7282341297,1.97639429452161 +12955,"O=C(Nc1ccc2c(c1)OCCO2)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)n1 +",[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],3.1286,0.642197292978,2.2931350648182 +16455,"Cc1cc(C)c(C(=O)NC[C@H]2CCO[C@@H]2C(C)C)c(C)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2],3.40276,0.90384010903,3.27080422413308 +175637,"Cc1cc(NC(=O)C2CCN(C(=O)N[C@@H](CC(C)C)C[NH+](C)C)CC2)no1 +",[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][#Branch2],0.90232,0.665357256385,3.58563942776778 +189251,"C[C@H](C(=O)Oc1ccc2cc(Br)ccc2c1)S(C)(=O)=O +",[C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O],2.9408,0.620366676737,2.70799322528515 +131790,"CCC[C@H](Cc1ccc(O)cc1)[NH2+]CC +",[C][C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH2+1][C][C],1.6867,0.73900321905,3.63416366225075 +119249,"Clc1cccc(-c2cnc(CSc3nnc(Cc4ccccc4)o3)o2)c1 +",[Cl][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][N][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],5.2611,0.407692148108,2.3089857332199 +118019,"Cc1nc(C[n+]2c(C)n(-c3ccccc3)c3ccccc32)cs1 +",[C][C][=N][C][Branch2][Ring1][N][C][N+1][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][=C][S][Ring2][Ring1][=Branch1],4.03964,0.503243096102,2.58819189696924 +161946,"Cc1ccccc1[C@H](C)NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2],2.75462,0.895381371557,3.0966031976229 +188078,"O=C(c1ccccc1CSc1nc2ccccc2[nH]1)N1CCN(C[C@@H]2CCCO2)CC1 +",[O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N],3.792,0.577963524417,2.77151112234784 +182295,"CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3F)C2)c1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2],4.5788,0.569633224971,2.77952922582586 +103850,"Cc1ccc(F)c(NC(=O)N2CCC(c3nc(C)no3)CC2)c1 +",[C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1],3.23704,0.907910559599,2.23977290906851 +53330,"CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C],4.1176,0.477332653034,2.47684926725977 +92468,"CCOC(=O)C1(C)CC[NH+]([C@@H](C)C(=O)Nc2nc(C)c(C)s2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],1.33504,0.791475495765,4.14875836011648 +15905,"CCC[NH2+][C@@H](Cc1ncccc1C)c1ccc(Cl)cc1 +",[C][C][C][NH2+1][C@@H1][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.30062,0.853507805282,3.5401103642865 +90218,"C[C@H](O)CNc1c(C#N)nnc2ccccc12 +",[C][C@H1][Branch1][C][O][C][N][C][=C][Branch1][Ring1][C][#N][N][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],1.29418,0.836316624074,2.90010138352915 +189373,"Cc1cccnc1C[NH+]1CCC(C(=O)N(Cc2ccccc2)C2CC2)CC1 +",[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1],2.37612,0.855110568516,3.25192477840607 +216732,"Cc1ccc(NC(=O)[C@](F)(Cl)C(F)(F)F)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][P],3.70884,0.632300267289,2.74036297851663 +223023,"COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CC3CCC3)cc12 +",[C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][Ring1][Ring1][S],2.6133,0.846311609179,2.33856405181999 +35312,"Cc1ccc(-n2nc(O[C@@H](C)C(=O)Nc3cc(Cl)ccc3C)ccc2=O)cc1C +",[C][C][=C][C][=C][Branch2][Ring2][Ring2][N][N][=C][Branch2][Ring1][#Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O][C],4.21716,0.654689494412,2.69410953090212 +141641,"O=C(N[C@H](CO)c1ccccc1F)c1cnc([C@H]2CCCO2)s1 +",[O][=C][Branch1][S][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2],2.5971,0.877948786726,3.32609507671155 +167094,"C[NH+](C)[C@@H](CNC(=O)NNc1cccc(C#N)c1)c1ccccc1 +",[C][NH1+1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],1.07018,0.608176538172,3.50657546766956 +157715,"CCn1cc(CN2CC[C@@H](NS(C)(=O)=O)C2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=N][Ring1][S],0.0265,0.843969065142,2.8372634199882 +195397,"CC[C@@H](CSC)N(C)C(=O)c1cccc(OC(C)C)n1 +",[C][C][C@@H1][Branch1][Ring2][C][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][#Branch2],3.0824,0.765806159362,3.20655219964413 +5502,"C[C@@H]1CCN(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 +",[C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.7488,0.607808343843,2.57822915763465 +103881,"C[C@H](CC(=O)Nc1nnn[n-]1)c1ccc(F)cc1 +",[C][C@H1][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.1002,0.887183166189,3.76815017111942 +235127,"CCOc1ccc(NC(=O)CCn2ccccc2=O)cc1Cl +",[C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C][Cl],2.9292,0.882007632232,1.92476082616939 +36970,"Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccncc2)cc1 +",[Cl][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],4.9773,0.618674306326,3.0679588191754 +76943,"COc1ccc(C2=[NH+]CN(c3ccc(C)cc3)C(=S)N2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=NH1+1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=S][N][Ring1][=C][C][=C][Ring2][Ring1][Ring2],1.18302,0.845437677032,3.02833874180214 +69346,"CC(C)(C)c1ccc(OCC(=O)NNC(=O)Nc2ccccc2)c(Br)c1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1],3.9783,0.632360908357,2.04438718177135 +61782,"CONC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccc(C(F)(F)F)cc1 +",[C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2],2.2925,0.866851350424,3.24695009588592 +96775,"COc1cccc(NC2CCN(C(=O)Cc3ccccc3Cl)CC2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1],3.9942,0.847219820261,1.92863200540741 +23232,"CN(C)S(=O)(=O)N(C)[C@H]1CCN(c2ccccc2Cl)C1=O +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O],1.1835,0.842464572899,2.95321674629658 +196154,"O=C(NNC(=O)c1ccncc1)NC1CCCCC1 +",[O][=C][Branch1][#C][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1],1.3583,0.711242111213,2.01476754492312 +131758,"C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2cccnc2Cl)C1 +",[C][NH1+1][Branch1][C][C][C@H1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][C],-0.1447,0.553943186985,4.00009877948698 +118373,"CC[C@@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)NC1=O +",[C][C][C@@H1][S][/C][=Branch2][Ring2][=Branch1][=N][\N][=C][\C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][#Branch2][=O],4.0926,0.373633828715,3.49346371893631 +108586,"CCNC(=O)C1CCN(c2ccc([N+](=O)[O-])s2)CC1 +",[C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][C][Ring1][=C],2.0088,0.680595120851,2.44211860970739 +8003,"Cc1ccc(N2CC[C@H](CO)C2)c(Cl)c1 +",[C][C][=C][C][=C][Branch1][N][N][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][=C],2.46702,0.835565538678,2.40674168422877 +189238,"CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C +",[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][#C][=C][N][Ring2][Ring1][#Branch1][C],1.9153,0.528137708929,2.23463357536738 +98121,"C#CCCN1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 +",[C][#C][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][O][C][C][C][Ring2][Ring1][Branch1],1.662,0.7847576042,2.3272473900228 +191426,"Cc1cccc(Cn2cccc(C(=O)N3CCOc4ccccc4C3)c2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring2][C][C][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][O],3.23982,0.695991677991,2.1819596814148 +141464,"C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 +",[C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][/C][Ring1][P][=N][\C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],4.1111,0.713300491814,2.82177935949634 +53922,"CCOc1ccc2c(c1)sc(=S)n2CN1C[C@H](C)O[C@@H](C)C1 +",[C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring1][#Branch1][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2],3.89769,0.76420095898,3.29195055354798 +152221,"O=C(NC1C2CC3CC(C2)CC1C3)C1CCC1 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2],2.7274,0.776542863361,3.48106492379404 +80630,"C[C@@H](NS(C)(=O)=O)C(=O)NCc1cccnc1Oc1ccccc1F +",[C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],1.5669,0.781169545308,2.67364728368463 +234697,"CC(=O)n1cc(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc21 +",[C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring1][Ring1][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],3.7187,0.567102395625,2.13172895783617 +19164,"CNS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)ccc1OC +",[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][O][C],1.3045,0.777002907465,2.1049474193279 +88811,"COc1ccc(Cl)c(NC(=O)CCc2cc(F)ccc2F)c1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2],4.1981,0.85914769282,1.82294176828386 +238170,"Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc2[nH]ccc12 +",[C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1],4.38362,0.563718577779,2.2565114853087 +17750,"c1coc(C[NH2+]C2CCCC2)c1 +",[C][=C][O][C][Branch1][#Branch2][C][NH2+1][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N],1.2856,0.728271580387,3.76450309986938 +141396,"O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCCc1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],4.3089,0.343267761994,2.12723447906865 +56194,"C=CC[NH+]1CCN(c2ccccc2NC(=O)CSc2ccccn2)CC1 +",[C][=C][C][NH1+1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1],1.7033,0.580787243125,3.29610965140698 +37857,"COc1ccc(Nc2nc3ccc(C)cc3s2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][P][O][C],4.36552,0.744150976047,1.85641131273986 +168051,"C[C@H](CCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2S1 +",[C][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],4.6034,0.772693210626,2.92846710468358 +217554,"COc1cccc(C[C@@H](C)N[C@H]2CCOc3ccccc32)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][C][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2],3.7396,0.88544226409,2.76244773872167 +230866,"Fc1ccccc1COc1ccc2c(c1)OCO2 +",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],3.1334,0.821174806488,1.75087057838669 +75113,"[NH3+]CCN1CCCN(C(=O)Nc2ccc(F)cc2)CC1 +",[NH3+1][C][C][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P],0.6072,0.868253134681,2.40050607879225 +211458,"Cc1cnc(OCc2nnc(Cc3ccccc3C)o2)c([N+](=O)[O-])c1 +",[C][C][=C][N][=C][Branch2][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch2],3.15944,0.494141905344,2.51880659912356 +74536,"O=c1[nH]c(CNc2cccc(Cl)c2)nc2scc(-c3ccccc3)c12 +",[O][=C][NH1][C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=Ring1][O],4.9171,0.51498510471,2.16519939213028 +191396,"Cc1c(OCC#N)ccc2c1O/C(=C\c1ccncc1)C2=O +",[C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][C][=C][Ring1][#Branch2][O][/C][=Branch1][#Branch2][=C][\C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][=O],2.9086,0.806386674924,2.62289698356038 +172240,"ClCCc1nc2cnccc2n1[C@H]1C[C@H]2CC[C@@H]1C2 +",[Cl][C][C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1],3.5737,0.782341953269,4.30505676772233 +44074,"CC(C)[C@H]([NH2+][C@H](C)[C@H](C)c1ccccc1)C(=O)N1CCCC1 +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][NH2+1][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],2.389,0.860984984171,3.82484954946684 +99020,"O=C([O-])c1ccc2c(c1)OCCOCCOCCO2 +",[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][O][Ring1][=N],-0.1455,0.72656281247,3.05474082563269 +191798,"CCNC(=O)N1CC[C@@H]([NH2+][C@@H](C)c2cccc(S(=O)(=O)NC)c2)C1 +",[C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=Branch2][NH2+1][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][O][C][Ring2][Ring1][Ring1],0.0229,0.69044172013,3.92708531052494 +66777,"Cc1nc(N2CC[C@](O)(C(F)(F)F)C2)nc(C)c1CC(C)C +",[C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=N][C][Branch1][C][C][=C][Ring1][P][C][C][Branch1][C][C][C],2.79544,0.925407961117,3.37323226364988 +86804,"CCC[NH+](C)C[C@H]1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])C1 +",[C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][Ring1][P],1.5484,0.474444853934,3.94918019159666 +87674,"Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1c(C(=O)[O-])cnn1C +",[C][C][=N][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][N][Ring1][Branch2][C],2.20434,0.682259534791,2.77920430579627 +112223,"Cc1ccc(CC(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cn1 +",[C][C][=C][C][=C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][Ring1][S][C][=N][Ring2][Ring1][=Branch2],1.37582,0.89095142648,1.9943357264699 +25480,"O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C\c1ccco1 +",[O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][/N][=C][\C][=C][C][=C][O][Ring1][Branch1],1.8131,0.657058907426,1.99757515889371 +73400,"COc1cccc(CNS(=O)(=O)c2cc(-c3nc(-c4ccccc4)no3)sc2C)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][S][C][=Ring1][S][C][=C][Ring2][Ring1][N],4.26062,0.441792744902,2.30745131359686 +106693,"Cc1cc(CCCC(=O)Nc2ccc(-c3ncon3)cc2)c(C)s1 +",[C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1],4.37634,0.691838314142,2.46195119863885 +133467,"CC(=O)N1N=C(c2ccc([N+](=O)[O-])s2)O[C@H]1c1cccc(NC(=O)c2ccc(Cl)cc2)c1 +",[C][C][=Branch1][C][=O][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][O][C@H1][Ring1][=N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S],4.8011,0.405903727305,3.10821865946914 +101055,"CC(C)[C@@H](N[C@H](C)c1cc2ccccc2o1)c1nc(-c2nc[nH]n2)no1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][O][Ring1][#Branch2],3.6488,0.530952783253,3.85237707292165 +59465,"Cc1noc2ncc(C(=O)N3CCOC[C@H]3C3CC3)cc12 +",[C][C][=N][O][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2][Ring1][P],1.78222,0.847956549608,3.1672497682746 +51486,"CC[C@@H](C(=O)NCc1cc(C)c(F)c(C)c1)C(N)=S +",[C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][=Branch2][C][Branch1][C][N][=S],2.37104,0.81583003123,2.89108432213618 +130838,"CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)OC)c1 +",[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2],3.2538,0.767375657904,2.20479217576763 +77336,"COCCN1N=C(C)Cn2c1nc1c2c(=O)n(CCOC)c(=O)n1C +",[C][O][C][C][N][N][=C][Branch1][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][Ring1][N][C],-0.6146,0.718313106013,2.93108200540741 +95763,"COCCc1noc(CN(C)C(=O)c2c(C)cc(C)cc2C)n1 +",[C][O][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1],2.45596,0.817972793395,2.44405186088592 +142788,"COC(=O)N1C=C[C@H]2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N +",[C][O][C][=Branch1][C][=O][N][C][=C][C@H1][C][Branch1][C][C][=C][C@@H1][Ring1][Branch2][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][O][Branch1][Ring1][C][#N][C][#N],1.59392,0.62981923963,5.3471504041549 +214760,"Cc1ccc(/C=C/C(=O)Nc2cc(F)c(F)cc2F)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][O][Ring2][Ring1][Ring1],3.65722,0.670481858165,2.24091159958724 +122723,"C[C@H](NC(=O)Cn1cc(NC(=O)Cc2ccccc2F)cn1)C1CC1 +",[C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring1][S][C][C][C][Ring1][Ring1],2.1181,0.810826049761,2.6723798016015 +20028,"Cc1ccc(C)c2c1N[C@H](c1ccc(N(C)C)cc1)[C@@H]1CC=C[C@@H]21 +",[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][C][C][=C][C@@H1][Ring2][Ring1][C][Ring1][Branch1],5.19594,0.737155722944,3.44967876483326 +162751,"CCOC(=O)C1CCC([NH+]2CCC(OCc3ccccc3)CC2)CC1 +",[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][NH1+1][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2],2.3724,0.804695462302,3.32096440793639 +115022,"CCC[C@@H]1[C@@H](C)CCCN1C(=O)/C=C/c1ccc(C(N)=O)cc1 +",[C][C][C][C@@H1][C@@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2],3.2259,0.834938952557,3.0748930006626 +64220,"COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(S[C@H](C)C(=O)N3CCNC3=O)nc2c1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2],3.2629,0.506469885657,3.77013404408453 +192897,"CC(C)[C@@H]1CCC[C@@H]([NH+](C)C2CCC([NH3+])CC2)CC1 +",[C][C][Branch1][C][C][C@@H1][C][C][C][C@@H1][Branch1][S][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1][C][C][Ring1][S],1.6591,0.735952020875,5.36610443224277 +1071,"CC1(C)Cc2occc2[C@@H]([NH2+]Cc2ccc(COC3CCOCC3)cc2)C1 +",[C][C][Branch1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][C@@H1][Branch2][Ring1][#Branch1][NH2+1][C][C][=C][C][=C][Branch1][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch2],3.7523,0.817819848498,3.87456048358503 +140860,"COC(=O)c1ccc(-c2ccco2)n1CC(=O)N1CCN(c2cccc[nH+]2)CC1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N],1.6976,0.619276705866,3.32918085558716 +22774,"COc1ccc(-n2nc(C)c3c2N=C(O)C[C@@H]3c2ccc(OCc3ccccc3F)c(OC)c2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][=N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][O][C][=C][Ring1][P][C][=C][Ring2][Ring2][C],6.03962,0.341220603944,3.09166720054696 +179235,"CCc1ccccc1N1C[C@H](C(=O)N2CCOC[C@H]2C#N)CC1=O +",[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][#N][C][C][Ring1][#C][=O],1.35288,0.849055892068,3.2821660797557 +230609,"COC[C@@H](C)N(C)C(=O)N1CCC(CC(=O)[O-])CC1 +",[C][O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][#Branch2],-0.0749,0.722346051506,3.35044432213618 +129218,"CCCC[C@@H](Cc1nc(-c2ccccc2)cs1)[NH2+]C +",[C][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][NH2+1][C],3.1046,0.815939049219,3.37262837808024 +82729,"CN(C)S(=O)(=O)c1ccc2c(c1)c(C(N)=O)cn2C +",[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][=Branch2][C],0.5275,0.907608183783,2.20981202044759 +120686,"CCC[C@@H](N[C@H]1CCCN(c2ccn(C)n2)C1=O)c1ccccc1 +",[C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C@H1][C][C][C][N][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0465,0.87738611728,3.23201139748146 +104359,"CCc1nn(-c2ccc(Cl)nn2)c(CC)c1CC(=O)[O-] +",[C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][Branch1][Ring1][C][C][=C][Ring1][=C][C][C][=Branch1][C][=O][O-1],0.7329,0.825238767284,3.21233761357326 +222848,"Cc1noc2ncnc(N3CC[C@@H](NC(=O)c4ccccn4)[C@H](O)C3)c12 +",[C][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][S][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1],0.69082,0.717833917623,3.34858384215242 +153916,"C[C@@]1(C2CC2)CN(CC2CC2)c2ccccc2C[NH2+]1 +",[C][C@@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring2][Ring1][C],2.1487,0.882388324542,3.84222124521311 +135536,"Cc1ccc([C@@H](C)[NH2+]Cc2ccco2)cc1 +",[C][C][=C][C][=C][Branch1][=C][C@@H1][Branch1][C][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C],2.41262,0.835432963218,3.47661576031451 +238122,"CC(=O)NCC[NH2+]C[C@@H]1Cc2ccccc2S1 +",[C][C][=Branch1][C][=O][N][C][C][NH2+1][C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],0.4029,0.760442674357,3.98824500597812 +132916,"C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc(F)cc1 +",[C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.6841,0.435058064474,2.89783235534043 +171969,"CCOC(=O)[C@@H]1CCCN(C(=O)C[NH+](C)Cc2cccc(F)c2Cl)C1 +",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring2],1.2955,0.77545966002,3.84952681963464 +79823,"Cc1cccc(C2=CCN(C(=O)c3cccnc3-n3cccn3)CC2)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2],3.50522,0.714011071617,2.4418930522167 +13230,"CC[C@H]1CN(C(=O)c2n[nH]c(C3CC3)n2)CCO1 +",[C][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][O][Ring1][S],0.9331,0.878873627852,3.20120718469408 +98097,"Cc1ccccc1C1(C(=O)NCCCc2c(C)noc2C)CCCCC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring1],4.55076,0.740282381173,2.44317938551356 +134663,"N#Cc1cccc(NC(=O)CS[C@H]2N=C3C=C(c4ccccc4)N=C3C(=O)N2Cc2ccccc2)c1 +",[N][#C][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][S][C@H1][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][C],4.49268,0.503507344964,3.407239521042 +89968,"Cc1ccc(C)c(NNC(=O)C2C[C@@H](C)O[C@H](C)C2)c1 +",[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1],2.95014,0.826782601019,3.15211109912915 +139063,"C[C@H](CC(N)=O)[NH2+][C@H](CO)CC(C)(C)C +",[C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][NH2+1][C@H1][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C],-0.3892,0.587262430569,4.60072449173559 +219985,"CCC[C@@H]([NH3+])c1noc([C@@H]2Cc3ccccc3S2)n1 +",[C][C][C][C@@H1][Branch1][C][NH3+1][C][=N][O][C][Branch1][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring1][=C],2.5422,0.929883611832,4.13242270880069 +500,"CC(C)OCCN1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1 +",[C][C][Branch1][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1],3.2799,0.862762711906,2.14484320942079 +189099,"CCC1CCC(N(C)C(=O)c2nc(C(C)(C)C)n[nH]2)CC1 +",[C][C][C][C][C][C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1],3.143,0.917964521046,2.81373511840788 +123214,"C=CC[NH+](CC(=O)[O-])Cc1nnc(-c2ccc(C)cc2)o1 +",[C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N],-0.63418,0.714411214314,4.161581111169 +62433,"O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCCCCC1 +",[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1],5.0271,0.706752452158,1.87291350620112 +21665,"CCOc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O +",[C][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O],3.4351,0.568174032345,2.74941445785859 +27089,"COc1ccc(C[NH+]2CCN(CCO)CC2)cc1 +",[C][O][C][=C][C][=C][Branch1][#C][C][NH1+1][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][S],-0.612,0.763647734842,3.40265684611026 +140930,"CCCN(CC#N)Cc1noc(-c2ccoc2)n1 +",[C][C][C][N][Branch1][Ring2][C][C][#N][C][C][=N][O][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2],2.06518,0.728954486625,2.91021305912801 +200443,"COC[C@H](C)NC(=S)N1CCN(c2ncccn2)CC1 +",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N],0.508,0.828480757003,2.78395004039987 +239372,"COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC[C@@H](C)C1 +",[C][O][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1],2.1132,0.869384083325,2.56434469843879 +210560,"Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1N1CCCCC1=O +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1][=O],4.32582,0.5979356304,2.11822073106879 +54194,"CC[NH+]1CC[C@H](CNCc2ccc(C(=O)[O-])cn2)C1 +",[C][C][NH1+1][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][Ring1][P],-1.5406,0.691385156797,4.77784503980302 +147872,"O=C(NC1CCN(C(=S)NCc2ccco2)CC1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=S][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.6876,0.816862961651,2.1244473900228 +248058,"C[C@@H]1C[C@@H]1C(=O)N1CCN(c2c(F)cc(C#N)cc2F)CC1 +",[C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][F][C][C][Ring1][S],2.14108,0.84387449209,3.07412047910629 +64639,"C=CCOc1ccccc1C(=O)N/N=C(/C)c1cc(O)ccc1O +",[C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][/N][=C][Branch1][C][/C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O],2.8166,0.327200990596,2.33534646644697 +8862,"NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c1 +",[N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch2],5.3266,0.538255606734,1.95543039994524 +48605,"Cc1nc(C)c([C@@H](C)NCC[C@H]2CSCC[NH2+]2)s1 +",[C][C][=N][C][Branch1][C][C][=C][Branch1][S][C@@H1][Branch1][C][C][N][C][C][C@H1][C][S][C][C][NH2+1][Ring1][=Branch1][S][Ring1][P],1.47944,0.869838690003,4.68903761578475 +155800,"Cc1cscc1C(=O)N[C@@H](C#N)c1ccccc1 +",[C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0512,0.906684009308,2.9069248317529 +199846,"Cc1cc(NC(=O)CCCCl)n(-c2nc(C)c(C)c([O-])n2)n1 +",[C][C][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Cl][N][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][Ring1][=Branch2][N][=Ring2][Ring1][Branch1],1.61866,0.851052959436,3.00075028026368 +101077,"C[C@H]1CCCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)C1 +",[C][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][=Branch1],1.6281,0.799165179646,2.91463144034791 +105065,"CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)Cn1nc(C)ccc1=O +",[C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O],2.74982,0.660371227121,3.07892618011616 +97771,"O=C(CBr)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 +",[O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][O][Ring1][#C],4.0858,0.3488379439,2.38310781926416 +230568,"COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3cccc(C)c3C)c3ccccc3S2)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O][C],5.52944,0.492877602812,2.77799425949622 +236402,"Cc1ccc(NC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1S(C)(=O)=O +",[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O],0.58562,0.76453241481,3.85145307355342 +76634,"COc1cc2c(cc1OC)CN(C(=O)NC[C@H](C)Cn1cccn1)CC2 +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1],2.3043,0.861708855839,2.86998744603791 +223145,"CC(=O)N[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)C[C@H]1c1ccc(C)cc1 +",[C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.28482,0.73292933044,2.98348996572749 +6253,"CC1CC[NH+](Cc2csc(CS(C)(=O)=O)n2)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=C][S][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][#Branch2][C][C][Ring1][P],0.5025,0.895863428939,4.10712465676115 +228330,"CN(C)C(=O)c1ccccc1NC(=O)c1ccc(Cl)o1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1],2.8871,0.938357340418,2.01620111007675 +141738,"CCNC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H]1C +",[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C],2.6842,0.887074248507,2.61788651793274 +98774,"Cc1cccc2c1=[NH+]C(=O)[C@@H](CN(C[C@@H]1CCCO1)C(=O)c1ccccc1F)C=2 +",[C][C][=C][C][=C][C][C][Ring1][=Branch1][=NH1+1][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch2][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring2][Ring1][Branch2],0.09262,0.802040012698,4.03560222879757 +163343,"Cc1cc(C)cc(C2=CCN(C(=O)c3n[nH]c4c3CCC4)CC2)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1],3.44474,0.90146712408,2.64799133241811 +132057,"COc1ccc([C@H]2CCCN2C(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][#Branch2][O][C],2.622,0.744874782571,3.23825338724659 +159309,"C[C@H]1CCN(C(=O)c2c(F)cccc2F)C[C@H]1O +",[C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C@H1][Ring1][S][O],1.8077,0.836833401447,2.89245615858649 +201157,"CS(=O)(=O)N1CCC[C@@H](C[S@@](=O)c2ncccc2N)C1 +",[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][C][S@@][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][S],0.443,0.887932722458,3.61624928094733 +59207,"COCCN(C(=O)C[NH+]1[C@@H](C)C[C@H]2CCCC[C@@H]21)[C@@H]1CCS(=O)(=O)C1 +",[C][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1+1][C@@H1][Branch1][C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],-0.1156,0.727078245115,4.85921934110345 +108319,"CCS(=O)(=O)c1ccc2oc([C@H]3CC[NH+](CC4CCCCC4)C3)nc2c1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C@H1][C][C][NH1+1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1],2.5739,0.86777929402,4.20400107292165 +201860,"CC(=O)Nc1ccc(C[NH+]2CCC[C@@H](CNC(=O)c3cccnc3)C2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1],1.2649,0.728031976914,3.78251929677531 +122322,"CC(=O)Nc1cc(NC(=O)CCC(=O)c2ccc(F)cc2F)ccc1F +",[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][Branch1][F],3.6639,0.747737490286,2.0042983952058 +248033,"NC(=O)CN1CC[NH+](Cc2nc(C3CC3)no2)CC1 +",[N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][#C],-1.8672,0.692146717006,3.93213868711426 +117838,"O[C@H](c1ccc(Cl)cc1)c1ccccc1Cl +",[O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],4.0751,0.822985166623,2.09237154626769 +207813,"COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3 +",[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C@][Branch1][C][C][C][C][C][C@][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][C@@][C][=C][C@@][Branch1][C][C][Branch1][Branch2][C][C][C@@H1][Ring1][=N][Ring1][Branch2][C][Ring1][=Branch2],5.4519,0.439412900384,5.68802205865336 +84735,"Cc1cccc2c(CC(=O)NCc3ccnc(OC(C)(C)C)c3)c[nH]c12 +",[C][C][=C][C][=C][C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][=C][NH1][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],3.90752,0.708083471784,2.4581531986312 +248765,"COCCCN1C(=O)S/C(=C\c2sccc2C)C1=O +",[C][O][C][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][\C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][=N][=O],3.12932,0.610396521723,2.45862949504846 +89373,"CCOCCSc1ccccc1S(C)(=O)=O +",[C][C][O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O],2.2187,0.582420205119,2.22533903478889 +90990,"CC(C)NC(=O)CSc1n[nH]c(N/N=C/c2ccc(Br)cc2)n1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][#C][N][/N][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][#C],2.6299,0.378161156454,2.49408415167206 +32084,"COCc1cccc(NC(=O)N[C@H](C)c2ncc(C)s2)c1 +",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C],3.48062,0.869100395311,2.70319623502819 +160840,"O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(-c2ccccc2)cc1 +",[O][=C][Branch2][Ring1][Ring2][C][N+1][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],2.2461,0.502042439279,2.175526553554 +106939,"CCCOc1cc([N+](=O)[O-])c(Cl)cc1NC(C)=O +",[C][C][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][N][C][Branch1][C][C][=O],2.9954,0.652980080956,2.06863850291499 +190908,"Cc1ccc(C(C)C)c(OC[C@@H](O)C[NH+]2C(C)(C)CC(O)CC2(C)C)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][=N][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2],2.45492,0.726402952629,3.96532185804188 +147413,"Cc1ccc(CN(C)[C@H]2CS(=O)(=O)c3ccccc32)s1 +",[C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][Ring2][Ring1][Ring1],3.01692,0.86514637343,3.1789938663108 +172639,"CC[C@H]1COCCN1C(=O)Cc1ccon1 +",[C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1],0.8545,0.775530767491,3.15784418840816 +108591,"CC(C)(C)[C@@H](O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 +",[C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N],2.6062,0.852943439915,2.93619809159002 +113171,"Cc1cccc(NC(=O)C[C@H]2SC(=O)N(Cc3ccccc3)C2=O)c1 +",[C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C@H1][S][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch2],3.58782,0.868926572913,2.45969385205808 +90308,"O=C1CCC[C@H]1[C@@H]1CCC[NH+]1CC1CCC1 +",[O][=C][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][C][C][C][Ring1][Ring2],1.203,0.770485553131,4.94701649009675 +155433,"COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1],1.5526,0.828817619807,2.80001550741744 +236637,"Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(F)cc1 +",[C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],5.18942,0.442981660469,2.67436748890058 +183418,"O=C(c1cccc(-c2ccoc2)c1)N1CCCC[C@H]1C1OCCO1 +",[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],3.3142,0.852314774968,2.92666111867969 +157875,"CC[C@H](C)NC(=S)NNC(=O)c1ccncc1 +",[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],0.989,0.560687443677,2.57155001282538 +10741,"C[C@@H](Sc1ncccn1)c1c(F)cccc1F +",[C][C@@H1][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F],3.6081,0.600567236065,2.77533599891376 +240020,"CCCn1nccc1CNc1ccc(C)cc1 +",[C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.21362,0.839806585739,2.04181854416395 +160753,"CCC[C@H](NC(=O)Cn1cccc1C(=O)[O-])c1cccs1 +",[C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][S][Ring1][Branch1],1.5707,0.851170363066,3.24662022459794 +64322,"CC[C@H](CNC(=O)Nc1ccc(C)c(C(N)=O)c1)[NH+]1CCc2ccccc2C1 +",[C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.63522,0.618064294134,3.92431545528716 +15238,"Cc1ccccc1C[NH+]1CCC(CN(C[C@H]2CCCO2)C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][=C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2],-0.63938,0.618756560584,4.82425857968879 +29574,"COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(OC)cc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],2.5707,0.813622957023,1.89982706073912 +18990,"O=S(=O)(Cc1nc(-c2cccs2)no1)c1ccc2ccccc2n1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],3.3202,0.546847456366,2.46307829849551 +131553,"CC(=O)C[C@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1 +",[C][C][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2],0.727,0.767204949168,3.23864466706003 +125251,"COc1ccc(S(=O)(=O)/N=C(\[O-])c2cc3c(s2)CCC3)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C],1.7498,0.598606873413,2.80149066851355 +150652,"CC(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 +",[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C],3.6802,0.668223963571,1.70214583685981 +66545,"C#CCN(C(=O)NCc1ncc(C(C)(C)C)o1)[C@H]1CCS(=O)(=O)C1 +",[C][#C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1],1.304,0.833251771565,3.525745342365 +139392,"C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O +",[C][=C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C][=O],1.7722,0.521997261647,2.90660047247093 +118264,"Cc1ccc(Cl)c2c1NC(=O)C2 +",[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1],2.14302,0.65537175688,2.46729960336588 +130894,"Cc1ccc([C@@H](C)NC(=O)c2ccc(N3CCNC3=O)cc2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1],2.60862,0.908248927367,2.66201349478077 +7235,"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([O-])n(-c2ccccc2)c(=O)n1 +",[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][=C][Branch1][C][O-1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=Ring1][=C],2.457,0.737954978571,2.5598442310532 +73154,"CC[NH2+][C@H](C)c1cnc([C@H]2C[NH+]3CCN2CC3)nc1C +",[C][C][NH2+1][C@H1][Branch1][C][C][C][=C][N][=C][Branch1][=N][C@H1][C][NH1+1][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][N][=C][Ring1][=C][C],-1.31548,0.758549990104,6.31249692182159 +33627,"CO[C@H](C)c1cccc(NC(=O)NCCC(=O)Nc2ccc(C)cc2Cl)c1 +",[C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][#Branch1],4.50612,0.623087743497,2.531717648142 +48366,"Cc1cc(C)n2c(CN(CC(F)F)C3CC3)cnc2n1 +",[C][C][C][=C][Branch1][C][C][N][C][Branch1][S][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][=C][N][=C][Ring1][=C][N][=Ring2][Ring1][Ring1],2.57564,0.841781092805,3.05927719399284 +129297,"COc1cccc2cc(C(=O)Nc3nnc(CSc4ccccc4)o3)oc12 +",[C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][O][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1],4.369,0.475047919837,2.36544767556733 +131080,"CC[C@H](NC(=O)C(=O)Nc1cccc(Cl)c1Cl)c1ccncc1 +",[C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1],3.5944,0.80571776053,2.62967337273934 +145818,"C[NH+]1CCC(C[NH+](C)Cc2ccn(Cc3ccccc3)c2)CC1 +",[C][NH1+1][C][C][C][Branch2][Ring1][=Branch2][C][NH1+1][Branch1][C][C][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][Ring2][Ring1][=Branch1],0.4758,0.786199672205,4.6722511102537 +141775,"C[C@H]1CN(C)c2ccccc2CN1C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1 +",[C][C@H1][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2],1.1021,0.863195499703,4.29236431896306 +146660,"C1C[C@H]([NH2+]C(C2CC2)C2CC2)CN1 +",[C][C][C@H1][Branch1][#C][NH2+1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][N][Ring1][=N],0.1003,0.64955921282,4.61240768579305 +189054,"CC[NH2+]C[C@]1(c2cc(C)cc(C)c2)CCC[C@H]1C +",[C][C][NH2+1][C][C@][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][C@H1][Ring1][=N][C],2.94454,0.833292790592,4.20877377868068 +72104,"Cc1cc(NC(=O)NCc2ccc(Cl)cc2)n(Cc2ccccn2)n1 +",[C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Branch2],3.60992,0.715343007668,2.1309146977151 +127437,"C[C@@H]1C[NH+]=C(N2CCN(Cc3cnnn3C)CC2)S1 +",[C][C@@H1][C][NH1+1][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][=N][S][Ring2][Ring1][C],-1.4954,0.757572011638,4.34792376269562 +210835,"CC(C)c1ccc(C(=O)NC2=NCCS2)cc1 +",[C][C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][C][=C][Ring1][=C],2.6426,0.870833544297,2.15524062030209 +125422,"O=C(C[C@@H]1C(=O)Nc2c(-c3ccc(F)cc3)cnn21)Nc1cccc(OC(F)(F)F)c1 +",[O][=C][Branch2][Ring1][=C][C][C@@H1][C][=Branch1][C][=O][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][Ring1][N][Ring1][S][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O],4.1098,0.569915671358,3.13291711934934 +55151,"COc1cc(NCc2c[nH]nc2C(C)(C)C)c(OC)cc1Cl +",[C][O][C][=C][C][Branch2][Ring1][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring1][Cl],3.9899,0.842513425944,2.73089566487906 +42308,"CC(=O)N1N/C(=C2\C(=O)N(C)C(=O)N=C2[O-])C[C@@H]1c1cccc2ccccc12 +",[C][C][=Branch1][C][=O][N][N][/C][=Branch2][Ring1][Ring1][=C][\C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][=Branch2][O-1][C][C@@H1][Ring1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.2426,0.762028632956,3.60274256824474 +39282,"C=CC[n+]1c(Nc2ccccc2OC)sc(NC(C)=O)c1-c1ccccc1 +",[C][=C][C][N+1][=C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.5992,0.444678522081,2.78401187592394 +164594,"C/[NH+]=C(\[S-])NCCc1c[nH]c2ccccc12 +",[C][/NH1+1][=C][Branch1][C][\S-1][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],-0.0867,0.406056506221,3.29231804056572 +66510,"CCN(CC)C(=S)NC(=O)c1cc(Br)ccc1OC +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C],2.8142,0.846866688622,2.15229238243854 +204115,"O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)c1nc2ccccc2c(=O)[nH]1 +",[O][=C][Branch2][Ring1][Branch2][N][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][NH1][Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],2.4248,0.496829368841,2.65349643355155 +66340,"C[C@H]1CC[C@@H](C)C[NH+]1Cc1csc(CS(C)(=O)=O)n1 +",[C][C@H1][C][C][C@@H1][Branch1][C][C][C][NH1+1][Ring1][#Branch1][C][C][=C][S][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][#Branch2],0.891,0.912372295491,4.87658230429815 +221482,"C[C@@H](NC(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccc(F)cc1 +",[C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],2.5521,0.790235410178,2.44206090050259 +74286,"COc1cc2s/c(=N\C(=O)Cc3ccccc3)n(CCSC)c2cc1OC +",[C][O][C][=C][C][S][/C][=Branch1][#C][=N][\C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][S][C][C][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][O][C],3.753,0.586326947118,2.3982418459539 +32464,"Cc1ccccc1OCC(=O)NCCC(=O)[O-] +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1],-0.36998,0.757302108136,2.2189382676016 +16539,"CC(C)(C)CN(C[C@H](O)c1ccccc1)S(=O)(=O)c1cccc2c1COC2=O +",[C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Ring1][Branch1][=O],3.1274,0.739516928035,3.11815936683077 +108147,"CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc2[nH]ncc2C1 +",[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],0.8887,0.875463306023,3.16324426401154 +221142,"Cc1cc(C)c(OCC(=O)Nc2cccc(-c3ccc(CO)o3)c2)c(Br)c1 +",[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][=C][Ring1][=N][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch2],4.83574,0.561874864749,2.21547252054247 +228528,"COc1ccccc1OCCC(=O)N[C@@H]1CCCC[C@@H]1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],3.159,0.863295002563,2.53390535773632 +65140,"C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1 +",[C][=C][C][N][C][Branch1][S][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1],3.6947,0.413109271324,2.37602774345315 +217435,"CC(C)[C@@H]([NH2+]C[C@H]1CCC[C@H](O)C1)c1ccc2c(c1)CCO2 +",[C][C][Branch1][C][C][C@@H1][Branch1][=C][NH2+1][C][C@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1],2.4331,0.87730741469,4.2433009275969 +103080,"COc1ccc(F)cc1NC(=O)c1cc2c([nH]c1=O)CCCC2 +",[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2],2.6537,0.910938621608,2.18166592681999 +184443,"CC(C)(C)C[C@H](CO)NC(=O)c1cncc(F)c1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1],1.7476,0.866560221363,2.89295888152666 +87498,"Cn1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)n1 +",[C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring1][P],1.5806,0.663049637299,1.99471111829961 +161966,"C[C@@H](SCc1cc(-c2ccc(Cl)cc2)no1)C(=O)NC(C)(C)C +",[C][C@@H1][Branch2][Ring1][#Branch1][S][C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C],4.5314,0.820712057973,2.76148020653055 +108388,"CC1(C)C(C(=O)NCC2(S(C)(=O)=O)CCOCC2)C1(C)C +",[C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring1][C][Branch1][C][C][C],1.3786,0.859092799913,3.22571541530396 +27840,"C[NH+](C)[C@H](CNC(=O)[C@@H]1Cc2ccccc2O1)c1ccc(F)cc1 +",[C][NH1+1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.1312,0.874730658767,3.69176585351136 +65469,"CCC[NH+]1CCCN(C(=O)NCCc2ccc(O)cc2)CC1 +",[C][C][C][NH1+1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1],0.6449,0.761433628944,3.75285939513908 +55296,"C[C@@H]1CCC[C@@H]1[NH2+]C[C@@H](c1cccc(F)c1)N(C)C +",[C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][NH2+1][C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][C],2.1804,0.867513261019,4.1822530534329 +31970,"Cc1ccc(O[C@@H](C)C(=O)Oc2cc(F)ccc2[N+](=O)[O-])cc1 +",[C][C][=C][C][=C][Branch2][Ring1][O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1],3.41522,0.357651471105,2.4824384482888 +128540,"Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(I)o1 +",[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][=Branch1][C][=O][O][/C][Ring1][=Branch2][=C][\C][=C][C][=C][Branch1][C][I][O][Ring1][=Branch1],2.54942,0.618463257425,3.1065223832923 +60865,"CCCn1cncc1[C@@H](O)[C@@]1(C#N)CCc2ccccc21 +",[C][C][C][N][C][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@@][Branch1][Ring1][C][#N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],2.73428,0.932203039495,3.82154920389016 +23150,"CCC(=O)N1CCC(N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1 +",[C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1],3.4197,0.839614977354,2.76345163510198 +69481,"C=C(C)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O +",[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O],3.52202,0.616364861016,2.52972746221512 +99008,"Cc1cc(C)cc(OCCCN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#C][O][C][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C][=O][=C][Ring2][Ring1][O],3.30214,0.627260718341,3.26897445573215 +135744,"C[C@H](O)CCC(=O)N1CCC(NC(=O)C2CC2)CC1 +",[C][C@H1][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N],0.6646,0.78331230425,2.57329698485808 +209132,"Cc1nc(CN(CCO)Cc2cc(Br)ccc2F)cs1 +",[C][C][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring2][Ring1][Ring1],3.34762,0.843555495186,2.36480590528155 +94808,"C[NH+](Cc1ccc(/C(N)=N/O)cc1F)[C@@H]1CCSC1 +",[C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][#Branch1][/C][Branch1][C][N][=N][/O][C][=C][Ring1][#Branch2][F][C@@H1][C][C][S][C][Ring1][Branch1],0.4404,0.332168928648,4.52307082596655 +242162,"CC(C)[C@H](NC(=O)N1CCOC[C@H]1C1CC1)c1ccc(F)cc1F +",[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],3.4823,0.892978174322,3.3429202755599 +59752,"O=C(Nc1cccnc1)C(=O)N1CCN(Cc2cccs2)CC1 +",[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N],1.426,0.873664910023,2.16588420466155 +115341,"Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1O2 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][O][Ring2][Ring1][=Branch1],4.75202,0.810717212655,2.285558633559 +92052,"Cn1c(CNc2c3c(nc4nncn24)CCC3)nc2ccccc21 +",[C][N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=Branch1][O][=N][C][=N][N][=C][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],2.1118,0.628420905384,2.82369975956965 +150837,"CN(C(=O)C[C@@H](O)c1cccc(F)c1)[C@@H](CCO)c1ccccc1 +",[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],2.8313,0.814392053298,2.98882549422184 +238476,"C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCN(c2ncccc2F)CC1 +",[C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N],0.4551,0.857642062226,3.02636429315348 +105282,"O=C(C[NH+]1CCC(O)CC1)Nc1ccc(N2CCOCC2)cc1 +",[O][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],-0.4987,0.727468080081,3.2467604388751 +233060,"CC[C@H](C)N1C[C@@](C)(C2CC2)[NH2+]CC12CCCCC2 +",[C][C][C@H1][Branch1][C][C][N][C][C@@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH2+1][C][C][Ring1][#Branch2][C][C][C][C][C][Ring1][=Branch1],2.5355,0.829673071564,5.03166591430245 +146900,"CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C[NH3+] +",[C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][NH3+1],1.1937,0.868303304121,2.65489542649622 +5042,"CC(C)[C@@H](NC(=O)NNc1ccc(C(C)(C)C)nn1)c1ccccn1 +",[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1],3.1925,0.71516967903,3.2209636716445 +39739,"Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2ccco2)c1C +",[C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C],2.71804,0.864441610826,2.21410238978883 +155413,"CN(Cc1ccncc1)C(=O)[C@@H]1CCCC[NH+]1Cc1ccccc1 +",[C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.6776,0.915945450285,3.90371102481065 +25484,"Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCOC[C@H]2C(N)=O)c1 +",[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][#Branch1],1.59842,0.894378669415,3.10298886082079 +17286,"CCC[NH2+]C[C@@H](C(C)C)N1C[C@@H]2CCCC[NH+]2C[C@@H]1C +",[C][C][C][NH2+1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C@@H1][C][C][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C],0.1259,0.682880881516,6.04526739480175 +172560,"O=C(CSc1nc(-c2ccco2)n[nH]1)N[C@@H]1SC2=C(CCCC2)[C@H]1C(=O)Nc1ccccc1 +",[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C@@H1][S][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],4.4289,0.409603869261,3.79070314749212 +150721,"Cc1cc(C)nc(N/C(=N/C(=O)NC23CC4CC(CC(C4)C2)C3)N2CCC[C@@H](C)C2)n1 +",[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][O][N][/C][=Branch2][Ring1][O][=N][/C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=C],4.27164,0.524848702268,4.51144769668796 +199169,"O=C(NCCC(F)(F)F)N1CCOc2ccccc2C1 +",[O][=C][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],2.543,0.906691704752,2.25768612506177 +116602,"C[C@@H]([NH2+][C@H](C)c1ccc(F)cn1)c1ccc2c(c1)OCO2 +",[C][C@@H1][Branch1][P][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.335,0.940627454779,3.86651228081324 +118791,"CCCN(CCCl)c1ncnc2c1CCCC2 +",[C][C][C][N][Branch1][Ring2][C][C][Cl][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1],2.8106,0.751097314212,2.6504898157495 +183353,"CCOC[C@H]1CCCN(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)C1 +",[C][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Branch1],3.1119,0.880274293208,3.28448814724613 +58126,"CC(=O)Nc1cccc(NC(=O)[C@H](C)c2ccc3ccccc3c2)c1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],4.5404,0.70435153957,2.27583448044378 +239724,"CSc1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)c1 +",[C][S][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=N],4.23432,0.440231898973,2.352471378624 +87085,"CCOc1ccc(O)c(C[NH+](CCO)[C@H]2CCc3ccccc32)c1 +",[C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][Ring2][C][C][O][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1],1.8556,0.731830521638,3.97884684898647 +29108,"C[C@@H]([NH2+]C1C(C)(C)C1(C)C)c1ccc(S(C)(=O)=O)cc1 +",[C][C@@H1][Branch1][P][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],2.1491,0.928569733075,3.61052655861849 +74368,"C[C@H]1C[C@@H]1CNC(=O)CCn1nc([O-])c2ccccc2c1=O +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],0.6324,0.893296463967,3.41039187885408 +100556,"COC(=O)C1=C(C)N=C(C(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)[C@H]1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][C@H1][Ring2][Ring1][=Branch2][C],2.7325,0.722197423746,3.25538372184957 +157558,"CCc1ccc(C(=O)N(C)CCc2cccc3ccccc23)o1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Branch1],4.3099,0.674394908541,2.09289361912768 +225311,"CCn1cc(C(=O)O[C@H](C)c2ccccn2)c(C(C)C)n1 +",[C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1],3.3394,0.776842069453,3.04025968869901 +43570,"C[NH+](C)CCn1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)ccc2F)n1 +",[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][F][=N][Ring2][Ring1][=Branch1],1.4036,0.720499211677,3.10869139914044 +220447,"CC[NH+](Cc1ccc(OC)c(O)c1)Cc1ccccn1 +",[C][C][NH1+1][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.4008,0.844917688839,3.63899619424602 +184788,"O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccc(Cl)cc1F +",[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F],3.7069,0.890206809536,2.26675913542565 +99049,"C[C@H](OC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1)c1ccc(Cl)cc1 +",[C][C@H1][Branch2][Ring1][O][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.1895,0.84126369675,3.445604182272 +156079,"C[C@@H](C[NH2+][C@H](C)c1ccc2[nH]c(=O)[nH]c2c1)Oc1ccccc1F +",[C][C@@H1][Branch2][Ring1][#Branch1][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F],2.0872,0.650005017681,3.84567807070593 +76319,"CC(C)CN(C(=O)NCC1CCC1)C1CC1 +",[C][C][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1],2.6165,0.762351255062,2.26544758089395 +145982,"CC(=O)N[C@@H](CC(=O)NCc1ccco1)c1ccc(Cl)cc1 +",[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.8167,0.853721998716,2.4409735745081 +22585,"N#C/C(=C\c1ccc(N2CCOCC2)cc1)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1 +",[N][#C][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C@@H1][NH1+1][=C][C][=C][Branch1][C][Br][C][=N][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2],-1.97202,0.609598760592,4.31739612313606 +72115,"CCC(=O)c1cc2c(cc1NC(C)=O)OCCO2 +",[C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][O][C][C][O][Ring1][N],2.0089,0.836291147465,2.20700311829961 +225037,"COc1cncc(-c2ccnc(Cl)n2)c1 +",[C][O][C][=C][N][=C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring1][=N],2.2006,0.731959144425,2.24904904009193 +117062,"CC[C@@H](NC(=O)c1ccn(-c2cccc(Cl)c2)n1)c1c(C)nn(C)c1C +",[C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C],3.75714,0.72053833438,2.92843640653687 +222928,"C(=C/c1ccccc1)\C[NH2+]Cc1ccon1 +",[C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][NH2+1][C][C][C][=C][O][N][=Ring1][Branch1],1.4514,0.774759620006,3.45744847534833 +59200,"COCCCNc1ccc(N)c(OC(C)(C)C)n1 +",[C][O][C][C][C][N][C][=C][C][=C][Branch1][C][N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N],2.2895,0.762552644223,2.40142233337025 +94099,"O=C(NC[C@@H](CCO)c1ccccc1)C1=NO[C@@H](c2ccccc2)C1 +",[O][=C][Branch1][P][N][C][C@@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],2.7864,0.810466534669,3.08997360572526 +215767,"CCc1nn(C)cc1C(=O)NC1CC[NH+](CC(N)=O)CC1 +",[C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2],-1.7551,0.637577088648,3.92555078223588 +111746,"COc1cccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][NH1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][=Branch1],3.0439,0.81393749125,3.51326363220326 +67635,"Fc1ccccc1COCC1(CS)CCOCC1 +",[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][Ring1][C][S][C][C][O][C][C][Ring1][Branch2],3.0689,0.819114894383,2.64653968634694 +76444,"O=C(N[C@@H]1CCOC2(CCCC2)C1)N[C@@H]1CCCC[C@@H]1OC1CCCC1 +",[O][=C][Branch2][Ring1][C][N][C@@H1][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1],4.0478,0.762331369096,4.13886697395001 +153276,"CC(C)Cn1cc(NC(=O)c2ccccc2-c2nc(C(C)(C)C)no2)cn1 +",[C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][=N][Ring2][Ring1][#Branch1],4.1389,0.704269585125,2.46434319260725 +71107,"C[NH2+][C@@]1(C(=O)OC)CCC[C@H](Sc2ccc(F)cc2)C1 +",[C][NH2+1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@H1][Branch1][=N][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C],1.9654,0.86902324063,4.08748725797031 +111280,"CSc1cccc(NC(=O)C[NH2+]C2(c3nccs3)CCCC2)c1 +",[C][S][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH2+1][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1],2.8364,0.78386911722,3.43208604163055 +194814,"CCn1c(=O)c(C(=O)Nc2ccc(C)cc2Cl)nc2ccccc21 +",[C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1],3.63052,0.77028177547,2.00333222993721 +114047,"CC[NH+]1CCN([C@@H]2CC[NH+](Cc3ccccc3N3C[C@H](C)O[C@H](C)C3)C2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C@@H1][C][C][NH1+1][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2],-0.3222,0.748841020424,5.38386515750399 +110720,"O=C(OCc1nnsc1Cl)[C@@H]1COc2ccc(Cl)cc2C1 +",[O][=C][Branch1][O][O][C][C][N][=N][S][C][=Ring1][Branch1][Cl][C@@H1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O],3.1394,0.789308726465,3.06824284519768 +18641,"CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@H]2c1ccccc1[N+](=O)[O-] +",[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],5.3436,0.448528086215,3.07663375524126 +35622,"Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)nc2n1 +",[C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][=Branch2],2.84344,0.678837141199,2.36561410484828 +104652,"O=C(N[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1)c1ccc[nH]1 +",[O][=C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][C][=C][C][=C][NH1][Ring1][Branch1],1.6847,0.909519152116,2.68598906546875 +50580,"COc1cccc(C/C([O-])=N/S(=O)(=O)Cc2ccccc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][/C][Branch1][C][O-1][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2],1.5265,0.603090946797,2.54822186835301 +51341,"CCc1ccc(C[NH+](C)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][Branch1][C][C][C][N][N][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch2],2.0533,0.505436681586,3.42485647731522 +95003,"COc1ccc([C@H](NC(=O)Nc2cccc(F)c2C)C2CCOCC2)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],4.43212,0.781049639876,2.64864881297716 +45199,"Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C(F)(F)F)c2)n(C)n1 +",[C][C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][#C],5.01652,0.45825981032,2.98512481331529 +27507,"C=CCNC(=O)CN1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1 +",[C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2],2.30272,0.801852335024,2.52742832870193 +53064,"Cc1cccc(/C=N/c2ccccc2)c1 +",[C][C][=C][C][=C][C][Branch1][O][/C][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],3.74562,0.628352338154,1.78440724467804 +249241,"CC[C@H](NC(=O)[C@H]1CN(C)CCO1)c1ccc(Br)cc1 +",[C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],2.347,0.915090282095,3.03761500522306 +30980,"COc1ccccc1[C@H](NC(=O)N[C@@H](C)Cn1cc[nH+]c1)c1nccn1C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C],1.5216,0.668210897397,3.99286987696435 +249299,"COc1ccc([C@H]([NH2+]C[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][S][NH2+1][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1],1.3904,0.8725002737,3.92335527816072 +105681,"CC(C)O[S@@](=O)c1cccc2ccccc12 +",[C][C][Branch1][C][C][O][S@@][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],3.2874,0.800362064332,2.92923923857538 +178732,"O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4nccs4)CC3)cc2[nH]c1=O +",[O][=C][NH1][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][NH1][C][Ring2][Ring1][Branch2][=O],0.1838,0.62854646468,2.47139747283164 +146061,"C[C@H](CC1CCOCC1)[NH2+]C[C@H](O)C1CCOCC1 +",[C][C@H1][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][NH2+1][C][C@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1],0.5425,0.756509863634,4.24012312838111 +222572,"O=C(CSCC(F)(F)F)N[C@@H]1CCN(CC(F)(F)F)C1=O +",[O][=C][Branch1][N][C][S][C][C][Branch1][C][F][Branch1][C][F][F][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O],1.5613,0.781398380677,3.28772179624663 +146268,"O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 +",[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2],2.3999,0.862298453564,2.01603108497777 +171413,"O=C1/C(=C/c2ccc[nH]2)c2ccccc2N1c1ccccc1 +",[O][=C][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],4.2336,0.674731159826,2.23944951103291 +228567,"CCc1ccc(/C=N/OCC(=O)N(C)c2ccccc2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=N][/O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2],3.2625,0.596299844261,2.12213214839555 +98303,"N#Cc1cc2c(nc1NC(=O)c1cncc(-c3ccccc3)c1)CCC2 +",[N][#C][C][=C][C][=C][Branch2][Ring1][N][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][Ring2][Ring1][=Branch1],3.75628,0.764254354758,2.34118414533411 +130581,"O=[N+]([O-])c1c(Br)cccc1N1CCN(Cc2ccccc2)CC1 +",[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N],3.6795,0.587100591262,2.02329991283397 +105924,"CC(C)(C)OC(=O)N1C[C@@H](Oc2cccnc2)C[C@H]1C(=O)[O-] +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1],0.5883,0.826601167546,3.44665124833706 +65604,"CC(C)(C)OC(=O)N[C@H]1CC[C@H]([NH2+]C(CO)CO)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][=Branch2][NH2+1][C][Branch1][Ring1][C][O][C][O][C][Ring1][O],-0.6512,0.558976465632,4.36776072607753 +66229,"CC[NH2+][C@H](c1cncc(Br)c1)c1cccc(C)c1C +",[C][C][NH2+1][C@H1][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],3.13364,0.909063137435,3.65265883592428 +164650,"CC/[NH+]=C(/NC[C@@H](C)CN1CCOCC1)N1CCCC1 +",[C][C][/NH1+1][=C][Branch1][S][/N][C][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],-0.9034,0.531246880259,3.6661737734726 +101973,"Nc1nnc(SCC(=O)NCCc2cc(N3CCCC3)ncn2)s1 +",[N][C][=N][N][=C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][S][Ring2][Ring1][#Branch1],0.9615,0.708476122372,2.53020840838562 +14415,"O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC[C@@H]2CCCC[C@@H]21 +",[O][=C][Branch2][Ring2][C][C][S][C][=N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2],4.2757,0.573612030059,3.21916486927825 +22999,"Cc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c(C)n1-c1cccc(Br)c1 +",[C][C][=C][C][Branch2][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],4.14674,0.457826810861,2.90158597205133 +232763,"Cc1cc(-c2cc3nc(C)c(C)c(NCCN4CCCC4=O)n3n2)no1 +",[C][C][=C][C][Branch2][Ring2][C][C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][N][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][P][N][=Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][=Branch2],2.34386,0.757305928084,2.88581285744703 +123615,"CS[C@@H]1CCC[C@@H]1N(C)C(=O)CCc1cccc([N+](=O)[O-])c1 +",[C][S][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],3.2699,0.585557269719,3.30059868843794 +199522,"COc1ccc(Nc2nn(-c3ccccc3)c3c2C(=O)C[C@@H](c2ccco2)C3)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][N],5.1302,0.484016939263,2.86299091484636 +48455,"CCc1ccc(C(=O)NNC(=O)c2ccc(C(=O)N(C)C)cc2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1],2.0256,0.840803671938,1.76401377798266 +153661,"CCOc1cc(C(=O)NCc2c(CC)nn(C)c2OC)ccn1 +",[C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][Branch2][O][C][=C][C][=N][Ring2][Ring1][Ring2],1.7148,0.847279861259,2.54231669605076 +242708,"CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(Cl)cc2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][=C][Ring1][=N][N][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N],3.3947,0.412877905142,2.48456789624209 +83331,"Cc1nc2c3ccccc3nc(SCC(=O)N(C)[C@@H](C)CC(C)C)n2n1 +",[C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][N][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][=Branch2],3.57102,0.477602915682,2.9522806373061 +244493,"Cc1nn([C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-] +",[C][C][=N][N][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1],2.51604,0.658886018525,2.71584669221707 +246501,"O=C(c1cc(Cl)ccc1Cl)c1ccccc1C[N+]1=CCCC1 +",[O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N+1][=C][C][C][C][Ring1][Branch1],4.6015,0.565163979159,2.79994533520873 +242543,"O=C(CNC(=O)Nc1ccc(Oc2ccccc2)cc1)NC1CC1 +",[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][C][Ring1][Ring1],2.879,0.757882542008,1.74987962673249 +192102,"O=C(Cc1cccnc1)N1CCCC[C@H]1c1cccc(F)c1 +",[O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.517,0.848491296132,2.43627907233688 +32843,"Cn1c(C(C)(C)C)nc2cc(NC(=O)C(=O)NCC3(C4CC4)CC3)ccc21 +",[C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch2],3.1157,0.803804360958,2.77357464466205 +173428,"CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ncccn2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P],2.7985,0.518851275521,2.46820588300733 +196802,"O=C1N[C@H](c2ccc(F)c(-c3cccs3)c2)N2CCOC[C@@H]12 +",[O][=C][N][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][N][N][C][C][O][C][C@@H1][Ring2][Ring1][Branch1][Ring1][=Branch1],2.3834,0.92476689566,3.47159148872167 +29911,"COc1ccc2c(C)c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)oc2c1 +",[C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2],3.96552,0.660846760061,2.23908641515925 +14580,"NS(=O)(=O)c1ccc(NC(=O)NCCc2c(F)cccc2F)cc1 +",[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2],1.9764,0.768285726348,1.97739574105296 +16593,"CN(CCC(N)=S)C(=O)COc1cccc2ccccc12 +",[C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.3532,0.833111489809,2.04789603242695 +45662,"O=C1NCCN(C(=O)C[C@@H]2C=CCC2)[C@H]1c1cccc(F)c1 +",[O][=C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],2.1815,0.872851202913,3.29537036921618 +90622,"Cc1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)c(Cl)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1],4.4028,0.843918779743,2.35298229191444 +186135,"COc1ccccc1N1CCN(C(=O)c2nc(C)sc2-c2ccccc2)CC1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2],4.08952,0.644811119384,2.06778361303873 +55479,"O=C(Cc1cccc2cccnc12)N1CCOC[C@@H]1C1CC1 +",[O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1],2.4147,0.873394729544,2.81038267810612 +40044,"CC(C)c1nc([C@H](C)[NH2+][C@H](C)c2nccs2)cs1 +",[C][C][Branch1][C][C][C][=N][C][Branch1][P][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring1][#C],3.1086,0.90364682336,4.39432331714222 +75329,"CCOC(=O)/C(=N/O)c1csc(N)n1 +",[C][C][O][C][=Branch1][C][=O][/C][=Branch1][Ring1][=N][/O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1],0.4667,0.337103347843,2.7382226909553 +248783,"COc1ccc(Cl)cc1CCNC(=O)NCCc1cccnc1 +",[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],2.828,0.813044097726,1.96235585688992 +117963,"CCSc1nnc(S[C@H](C)C(=O)N(C)Cc2ccccc2C)s1 +",[C][C][S][C][=N][N][=C][Branch2][Ring1][Branch2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring2][Ring1][Ring2],4.09772,0.663783211673,2.80755101697012 +183807,"C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(CCO)C1CCCC1 +",[C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1],-0.1964,0.799814357858,3.83494550472356 +951,"Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NC3CC3)n2n1 +",[C][C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2],3.38384,0.701347559838,2.31500486564576 +128740,"C[S@](=O)c1ccccc1NC(=O)C[C@@H]1OCCc2ccccc21 +",[C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],3.0666,0.926661087768,3.14901745433393 +194840,"COCC[C@H](C)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1 +",[C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C],1.7701,0.873604709593,2.44989893856775 +80050,"CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc(Cl)c1O +",[C][C][O][C][=C][C][Branch2][Ring1][=N][/C][=N][/N][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C@H1][Branch1][Branch2][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][C][C@H1][Ring1][#Branch2][Ring1][Ring1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1][O],2.8313,0.486600425938,4.88621279908094 +170772,"Cc1ccc2oc(C(=O)N3CCC(Cc4ncncc4C(=O)NC4CCCC4)CC3)cc2c1 +",[C][C][=C][C][=C][O][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1][=C][C][Ring2][Ring1][N][=C][Ring2][Ring1][S],4.29852,0.605316450966,2.65489056462889 +22853,"CC(C)Oc1ccccc1CC(=O)N1C[C@@H](C)S[C@H](C)C1 +",[C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2],3.3687,0.837645913814,3.09956164420847 +150576,"C[C@H](C(=O)N(C)Cc1nc2ccccc2s1)[NH+](C)CCS(C)(=O)=O +",[C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][NH1+1][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O],0.2025,0.774820053949,3.99922483715215 +167546,"CC[C@@H](C(C)C)N1CCC(=O)N2CCCC[C@@H]2C1=O +",[C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][N][=O],2.0344,0.787751839061,3.31279997076949 +93866,"C1=C[C@@H]([NH+]2CCN(c3ncccn3)CC2)CCC1 +",[C][=C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][C][Ring2][Ring1][C],0.2902,0.778295022605,4.38982618921896 +200763,"COCC[C@@H](C)C(=O)Nc1ccc(-n2ccnc2)c(F)c1 +",[C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N],2.6225,0.887023006658,2.71884942929155 +100669,"COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][/C][=Branch1][=C][=N][/C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O],2.8855,0.708764922033,3.40983281267153 +96025,"Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)no1 +",[C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch2][Ring1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][P][=N][O][Ring2][Ring1][#C],4.41232,0.320058680865,2.43296720145301 +73435,"Cc1ccc(S(=O)(=O)NN=Cc2ccc(C(C)C)cc2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1],3.43082,0.664382028775,1.95265526134817 +17442,"COC(=O)[C@H]1CN(C(=O)CCOCC(F)(F)F)C[C@@H]1C +",[C][O][C][=Branch1][C][=O][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][#C][C],1.2229,0.572259787667,3.29277134982186 +81390,"Cc1ccccc1[C@@H]1CN(C2CCSCC2)[C@H](C)CO1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][O][Ring1][=N],3.65242,0.80315287543,3.47758421704572 +118777,"CO[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1 +",[C][O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O][C][Ring2][Ring1][Ring2],1.8859,0.944958772477,2.8565385160182 +197480,"CC[C@H]([NH3+])[C@H](Sc1ccncc1)c1ccc(Br)cc1 +",[C][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][#Branch2][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],3.698,0.821381860939,3.6333322192902 +70011,"CC[NH2+][C@H]1[C@H](N(C)Cc2cnn(C)c2)CCCC1(C)C +",[C][C][NH2+1][C@H1][C@H1][Branch1][S][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][Ring1][#C][Branch1][C][C][C],1.3825,0.893533784603,4.32128788234594 +134335,"C/[NH+]=C(/NCc1cc(F)cc(Br)c1)N[C@H]1C[C@@H]1C +",[C][/NH1+1][=C][Branch1][P][/N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C@H1][C][C@@H1][Ring1][Ring1][C],0.7422,0.578284096101,4.0554850439868 +148942,"C[C@@]1(c2ccccc2)C[NH+]=C(N)N1C[C@@H]1CCCO1 +",[C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][=C][Branch1][C][N][N][Ring1][N][C][C@@H1][C][C][C][O][Ring1][Branch1],-0.2083,0.816806122499,4.02206131019929 +175256,"CC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CCC(CO)CC2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1],1.011,0.742919853121,3.87147000735473 +118181,"C=CCc1cc(-c2ccccc2)cc(C=O)c1OCC +",[C][=C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][C][=O][=C][Ring1][=C][O][C][C],4.2933,0.551845017312,2.2325546617882 +163403,"COc1cccc2sc(NC(=O)Cc3ccc(C)cc3C)nc12 +",[C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][Ring2][Ring1][Branch1][=Ring1][P],4.10294,0.755499905527,2.00465882622827 +244387,"C[C@@H](N)c1cc[nH+]c(N(C)C2CCCCCC2)c1 +",[C][C@@H1][Branch1][C][N][C][=C][C][=NH1+1][C][Branch1][=C][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C],2.6794,0.832354831807,3.90847143808774 +181266,"CN(CCOCC1CC1)C(=O)C(C)(C)CCl +",[C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Cl],2.1364,0.511514759907,2.63699792589778 +139828,"O=C(Nc1nnc(SCC(=O)N2CCCCC2)s1)c1ccc(F)cc1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],3.0341,0.630337760277,2.02848200540741 +9136,"CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCSC(C)(C)C1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2],2.7399,0.738681160354,3.15085850111785 +244559,"CN(C)C(=O)N1CCC(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2],3.9267,0.799622551042,2.37545808391439 +182777,"O=C(NNc1cnccn1)Nc1ccccc1Cc1ccccc1 +",[O][=C][Branch1][O][N][N][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1],3.216,0.621308800454,2.16800051796618 +122035,"CN1CCc2ccc(NC(=O)N3CCC[C@H]3CN3CCOCC3)cc2C1=O +",[C][N][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O],1.6432,0.88357810782,2.86210477240235 +150693,"O=C(COc1ccc(Br)cc1F)NC1CCCCC1 +",[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][C][Ring1][=Branch1],3.4159,0.900036249988,1.85525919993477 +21159,"CC(C)OC(=O)[C@H](C)CNC(=O)N1CCO[C@H](c2ccccc2Cl)C1 +",[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N],3.0106,0.802475641916,3.17144253869818 +75957,"O=CNc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)cc1 +",[O][=C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1],3.3071,0.792784077799,2.49997738401908 +39244,"COc1ccc(C[C@](C)(O)CNC(=O)C(=O)Nc2ccccc2F)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch2],1.8827,0.69098628364,2.5462306373061 +65207,"C[NH+]1CCN(c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)CC1 +",[C][NH1+1][C][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N],3.4934,0.58848942669,3.25676923652468 +242813,"C[C@H]1C[C@H](N)C[NH+](Cc2nnc(-c3cccs3)o2)C1 +",[C][C@H1][C][C@H1][Branch1][C][N][C][NH1+1][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][C],0.5501,0.877459151483,4.78787270774086 +155243,"Cc1ccc2ncc(C(=O)Oc3cccc(N4CCCC4=O)c3)n2c1 +",[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2],2.98872,0.539631922638,2.43073200540741 +50618,"CC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2[C@H]2CCC[C@@H](C)[C@H]2C)CC1 +",[C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C@H1][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C][Ring2][Ring1][=N],3.1765,0.514308878228,3.32242634577312 +125616,"O=C(Nc1cccc([C@H]2C=c3ccccc3=[NH+]2)c1)C1CCN(C(=O)C2=CCCC2)CC1 +",[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][C@H1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][=C][Ring1][#C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][C][Ring1][=N],1.2096,0.799704687299,3.68150635186749 +60765,"CCC[C@@H]([NH2+]C)[C@H](CC)N1C[C@@H]2CCC[NH+]2C[C@@H]1C +",[C][C][C][C@@H1][Branch1][Ring1][NH2+1][C][C@H1][Branch1][Ring1][C][C][N][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][C],-0.1217,0.711732732422,6.2395495137219 +197495,"COC(=O)c1ccccc1NCC(=O)NCc1ccc2c(c1)OCO2 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],1.9302,0.784963068162,1.98428008233049 +13650,"CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(-c3cccs3)cc3ccccc32)C1 +",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][#Branch1],4.1715,0.584653784739,2.75607642754783 +142209,"C[C@H](NCCc1ccc(F)cc1)c1nc2c(s1)CCCC2 +",[C][C@H1][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1],4.0543,0.86809002222,2.70907909992656 +132748,"Cc1cc(F)cc(C(=O)N(C)C[C@H](O)CN2CCOCC2)c1 +",[C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],0.89922,0.891144935173,2.73277775219187 +139894,"O=C(NCc1cccnc1)c1n[nH]nc1Nc1ccc(Cl)cc1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][NH1][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],2.5267,0.667532781869,2.25309637458118 +195586,"Cc1ccc(N[C@H](C)C(=O)N(C)CCC#N)cc1Cl +",[C][C][=C][C][=C][Branch2][Ring1][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][P][Cl],2.8209,0.895579535248,2.70274567960225 +170796,"CCCN(CC(=O)NC)[C@@H]1CCC[NH+](Cc2ccccc2)C1 +",[C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N],0.6919,0.791332681013,4.08202091866673 +216233,"O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC1CCCCC1 +",[O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1],4.8993,0.48120898172,2.2639929260271 +148247,"CC[C@H]1C[NH+](CC2CCN(C(=O)OC(C)(C)C)CC2)CCS1 +",[C][C][C@H1][C][NH1+1][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][S][Ring2][Ring1][Ring2],2.0438,0.864321095934,4.42315631769393 +234165,"COc1ccccc1OC[C@H]1CN(C(=O)Cc2cccs2)CCO1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][O][Ring1][=C],2.6056,0.803613454843,2.58537741337092 +206519,"Cc1ccc(N2CCC[C@H](NC(=O)NCc3ccc(Cl)nc3)C2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2],3.51162,0.803399247106,2.53324661478831 +32237,"COC(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)nc1 +",[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][=C][N][Ring1][Branch1][C][N][=C][Ring2][Ring1][Branch1],2.9642,0.797567613045,2.7550401142466 +145567,"C[C@H]([NH2+]Cc1ccc(F)cc1)c1cc(F)ccc1O +",[C][C@H1][Branch1][=C][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O],2.495,0.873372197855,3.36029599122182 +25557,"CCOCCN(C)C(=O)C(=O)Nc1ccc(C)nc1 +",[C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1],0.82342,0.641964639697,2.31396758257777 +186731,"CC[NH2+]C/C(=C\c1ccc2ccccc2c1)C(C)C +",[C][C][NH2+1][C][/C][=Branch1][S][=C][\C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C],3.4625,0.82314165394,3.10908227685785 +58909,"N#Cc1ccccc1Cn1cccc1C(=O)[O-] +",[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1],0.77158,0.787193840661,2.65314831260979 +149988,"C[C@H]1CN(C(=O)Cn2cc(SCC(=O)Nc3ccc(F)cc3)c3ccccc32)C[C@H](C)O1 +",[C][C@H1][C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#C],4.147,0.545710177782,3.05054265129772 +44407,"CC[C@@H]1CN(CCSc2ccccc2)[C@H](C2CC2)C[NH2+]1 +",[C][C][C@@H1][C][N][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][NH2+1][Ring2][Ring1][C],2.2149,0.813146871993,4.0891497342871 +88538,"CCN1CCN(C(=O)[C@H]2Cc3cc(S(=O)(=O)N(CC)CC)ccc3N2C(C)=O)CC1 +",[C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C@H1][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][N][Ring1][P][C][Branch1][C][C][=O][C][C][Ring2][Ring1][N],1.1588,0.676930126675,2.92020918620914 +132228,"O=Cc1cnccc1-c1cccc(Br)c1 +",[O][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],3.3236,0.76289150501,2.18597175923325 +223694,"CN1C[C@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1=O +",[C][N][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O],0.4493,0.812626331474,2.41084000365651 +236155,"CCCOc1ccc([C@H]2C[NH+]=C(N)N2C(C)C)cc1 +",[C][C][C][O][C][=C][C][=C][Branch1][S][C@H1][C][NH1+1][=C][Branch1][C][N][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#C],0.6358,0.833404962694,3.5557174716282 +189356,"CC(C)(C)c1cc(C(=O)Oc2ccc3c(c2)OCCO3)[nH]n1 +",[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][NH1][N][=Ring2][Ring1][C],2.6976,0.678772543904,2.54243551599569 +12066,"[NH3+]CC1CCC(C(=O)N[C@@H]2CONC2=O)CC1 +",[NH3+1][C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][O][N][C][Ring1][Branch1][=O][C][C][Ring1][#C],-1.4191,0.599504192487,3.88764946045222 +73196,"CCN(CC)C(=O)CCC(=O)N1CCCN(C(N)=O)CC1 +",[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][#Branch2],0.248,0.807969606677,2.17278936942002 +191545,"Cc1cc(C)n2c(SCc3ccccc3)nnc2c1 +",[C][C][C][=C][Branch1][C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=Ring2][Ring1][C],3.63844,0.662231777837,2.16354069177626 +53472,"CCC[C@@H](C)NC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1 +",[C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N],3.17352,0.819043508967,2.87592524654172 +107911,"O=C(COC(=O)COc1ccccc1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O +",[O][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O],3.6761,0.43854256272,2.15564542794116 +79464,"CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1O +",[C][C][O][C][=C][C][Branch2][Ring1][=N][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][O],3.4659,0.708044558119,2.10060033920989 +187468,"COCC1CCN(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)CC1 +",[C][O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][C][Ring2][Ring1][C],-0.6481,0.759592486209,3.58965010349903 +33126,"NC(=O)[C@H]1CCC[C@@H]([NH2+][C@H]2CCc3sc(Cl)cc32)C1 +",[N][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch1][P][NH2+1][C@H1][C][C][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S],1.9963,0.885487215109,4.77874739305554 +75482,"C[C@H](NC(=O)c1ccc(Cl)nc1)c1nc(-c2ccncc2)n[nH]1 +",[C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O],2.4061,0.716951294954,2.87105333340368 +183114,"CC[C@@H](C)Nc1ncnc2c1oc1ccccc12 +",[C][C][C@@H1][Branch1][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.5864,0.742126393917,2.73297589336098 +119792,"Cc1cnc(N2CCNC(=O)[C@H]2C(C)C)c([N+](=O)[O-])c1 +",[C][C][=C][N][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring1],1.25902,0.671662082455,3.26200604579798 +65295,"O=C(NC[C@H]1CCCO1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccc(F)cc2)=N1 +",[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C@H1][Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2],-0.2592,0.78161420256,4.19539190769415 +135292,"C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 +",[C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=C][Ring1][=C],1.0912,0.593378041135,3.17067231452678 +75493,"CCc1noc(CN(C)C(=O)NCC2(c3ccc(Cl)cc3)CC2)n1 +",[C][C][C][=N][O][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1],3.1586,0.857869932902,2.55464061110827 +195954,"CC[C@H](NC(=O)C1CCCC1)c1ccc(OC)cc1 +",[C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],3.4527,0.86250512764,2.16603406572593 +232366,"C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4cccc(F)c4)[nH]c(=O)c32)c2ccccc21 +",[C][#C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring2][Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][C][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S],2.58658,0.294274133715,4.13553139343923 +34001,"CN/C(=[NH+]\C)SCC(=O)N1CC[C@@H](C)Sc2ccccc21 +",[C][N][/C][=Branch1][Ring1][=NH1+1][\C][S][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N],0.9229,0.63672904572,3.86796285823549 +159866,"CC(C)(C)c1ccc(NC(=O)c2ccc(N3C(=O)CSCC3=O)cc2)cc1 +",[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][S][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],3.8428,0.793490587627,2.17309211568418 +217589,"CC(C)CN(C(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)C1CC1 +",[C][C][Branch1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][C][Ring1][Ring1],1.567,0.784402732374,3.23249461064385 +71655,"COc1ccc(N2C(=O)CSC23CCN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][N],2.9646,0.693371550016,2.86251357424578 +60362,"CC[C@@](C)(O)c1cccc(OC(C)C)c1 +",[C][C][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2],3.0913,0.813335162171,2.58617003587712 +237434,"Cc1ccc(C(=O)N(C)C)cc1N[C@H]1CC[NH2+]C1 +",[C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C@H1][C][C][NH2+1][C][Ring1][Branch1],0.44442,0.832619359522,3.68529326614204 +146638,"Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)N1CCC[C@@H]1c1cccn1C +",[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C],4.57462,0.772831757058,2.79493945659873 +29014,"C[C@H]1CCN(C(=O)c2ccc3nncn3c2)[C@@H](C)C1 +",[C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][C],1.9899,0.789781499756,3.29877580903379 +213529,"COCCNC(=S)N[C@@H]1CCCc2ccccc21 +",[C][O][C][C][N][C][=Branch1][C][=S][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],2.1745,0.646981485603,2.54345133714796 +77277,"Cc1nn(C)cc1-c1cc(-c2cnn(-c3ccccc3F)c2)nc(N)c1C#N +",[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][C][#N],3.2362,0.584984062976,2.6991537958798 +169684,"CC1CC[NH+](CCNC(=O)[C@@H]2SCCc3sccc32)CC1 +",[C][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][S][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2],1.5095,0.888174897154,4.6570354681485 +209388,"CC[NH+](CC)Cc1ccc(C[NH2+]C(C)C)cc1 +",[C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][Branch2][C][NH2+1][C][Branch1][C][C][C][C][=C][Ring1][O],0.5831,0.704284410265,4.37967476514661 +159897,"COCc1ccc(C/[NH+]=C/c2ccccc2O)cc1 +",[C][O][C][C][=C][C][=C][Branch1][=N][C][/NH1+1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S],1.2383,0.799862081969,2.91755439806997 +26867,"Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)on1 +",[C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring1][#C][O][N][=Ring2][Ring1][#Branch1],2.05652,0.780599692549,2.46337500179222 +178441,"O=C(NCC(F)(F)F)[C@@H]1CCC[NH+](CC2=Cc3ccccc3OC2)C1 +",[O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][Ring1][P],1.4358,0.867097188452,4.34158272429336 +95249,"CC1(C)CCC([NH+]2CCCC[C@@H]2CC(N)=O)CC1 +",[C][C][Branch1][C][C][C][C][C][Branch1][#C][NH1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][P],1.268,0.790683892609,4.82824239406529 +196084,"[NH3+]C[C@@H]1CN(Cc2cccn2-c2ccc(Cl)cn2)CCO1 +",[NH3+1][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1],0.9684,0.928689928298,3.44957367748015 +200439,"Cc1ccccc1NC(=O)c1sc(-c2ccsc2)nc1C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C],4.74074,0.72483434792,2.04555669735525 +153033,"Cc1cc(C)n2nc(C(=O)NC[C@H](C)Oc3ccccc3Cl)nc2n1 +",[C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2],2.59184,0.754853114274,2.84858397742567 +76938,"CN(CCC(F)(F)F)c1cc[nH+]c2ccsc12 +",[C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=NH1+1][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1],3.104,0.819048002802,4.02432648364088 +183943,"NC(=O)[C@H]1COCCN1C(=O)Cc1csc(-c2cccc(F)c2)n1 +",[N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N],1.2044,0.909781639476,2.8601127979863 +67929,"O=C(NCc1cccc(OCC(F)F)n1)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2 +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][N][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2],2.4823,0.809598254231,4.50773184151488 +78223,"C[C@H]1COCCN1C(=O)NCc1cc2ccccc2o1 +",[C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2],2.3631,0.915064785339,2.73116687692088 +61385,"O=C(Nc1cccc2cccnc12)C1(c2cc(-c3ccccc3)on2)CC1 +",[O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][Ring1][=C],4.5601,0.556945595828,2.44651427732001 +109459,"COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)C(C)C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][C],3.6365,0.669372254646,2.35303447147297 +198643,"Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1cccc(Cl)c1 +",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.62052,0.777077622232,1.92074474338803 +223721,"C1CC(C[NH+]2C[C@H]3CC[C@@H]2CN(Cc2nnc(C4CC4)o2)C3)C1 +",[C][C][C][Branch2][Ring1][S][C][NH1+1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring1][S][C][Ring2][Ring1][#Branch1],1.2262,0.897769652151,5.37531816876423 +81185,"COc1ccc(OC)c(CN2CCN(c3nc(C)nc4c3CC[NH2+]C4)CC2)c1 +",[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][C][NH2+1][C][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2],0.74392,0.834341720389,3.08949130534642 +240898,"[NH2+]=C1NC[C@H]([C@@H]2CCOC2)N1c1ccc(Cl)c(Br)c1 +",[NH2+1][=C][N][C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2],1.0323,0.853343751835,4.23037837313636 +121020,"COc1cccc(C(=O)Nc2cc(CN3CCOCC3)ccc2C)c1F +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][F],3.22722,0.877728851185,2.03036940630358 +50371,"Cc1cc(NC(=O)CNC(=O)c2ccc([O-])nn2)no1 +",[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][N][=N][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1],-0.78488,0.781631078676,2.84049052066616 +180411,"CCCn1cc[nH+]c1CN1CCN2C(=O)CN(C)C(=O)[C@@H]2C1 +",[C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][C][Ring1][=N],-0.803,0.765175787402,4.11530632885053 +111474,"CC[C@@H](C)C(=O)Nc1ccccc1O +",[C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],2.3768,0.724366950016,2.14003021531595 +76527,"OCc1ccc(OCCC2OCCCO2)cc1 +",[O][C][C][=C][C][=C][Branch1][N][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C],1.7108,0.854676351085,2.17992104337902 +191869,"CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 +",[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][=Branch2],1.5407,0.673382204205,2.07927167979701 +217079,"Cc1ccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@][Ring1][=Branch2][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1],3.49392,0.838606198201,3.09085976697012 +31755,"COc1c(Br)cc(C[NH2+]Cc2ccco2)cc1Br +",[C][O][C][=C][Branch1][C][Br][C][=C][Branch1][O][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][Br],3.0768,0.861104763612,3.37261090110504 +129871,"CC(C)CCOc1cccc(N2C[C@H]([NH3+])CC2=O)c1 +",[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][N][N][C][C@H1][Branch1][C][NH3+1][C][C][Ring1][=Branch1][=O][=C][Ring1][=N],1.4587,0.882783772486,3.17581819731761 +62384,"CCN(CC)c1nc(C)cc(C(=O)N(C)Cc2ccco2)n1 +",[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][P],2.49642,0.819222512546,2.5097087291918 +161771,"CCCc1[o+]cc(-c2ccccc2)c2c1CCCC2 +",[C][C][C][C][=O+1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][C][Ring1][=Branch1],5.059,0.667549276463,2.91695883363441 +144928,"CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccccc3F)nc21 +",[C][C][N][C][=Branch1][C][=S][NH1][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][P][Ring2][Ring1][#Branch1],3.06669,0.567638786988,2.39021712246427 +75825,"COC[C@@H](O)C[NH+]1CCC(N[C@H]2CCOc3ccc(C)c(C)c32)CC1 +",[C][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][Branch2][Ring1][=Branch1][N][C@H1][C][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][N][C][C][Ring2][Ring1][Ring1],0.77124,0.721985137216,4.5416479463952 +57983,"COc1ccc(C(=O)N2CCCSc3ccccc32)nn1 +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][=N][Ring2][Ring1][Ring1],2.6278,0.85049204848,2.4274680844927 +201232,"O=C(NCCc1ccccn1)NCc1cccc(NC(=O)[C@H]2CCCO2)c1 +",[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][=C],2.241,0.700497048239,2.58225688085865 +156763,"CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccn(CC#N)n1 +",[C][C][C@@H1][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Ring2][C][C][#N][N][=Ring1][Branch2],2.69148,0.881893181238,3.02154390166523 +131793,"CCOc1ccc2nc(S[C@@H](C)[C@@H](C)C(=O)NN)[nH]c2c1 +",[C][C][O][C][=C][C][=C][N][=C][Branch1][S][S][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][NH1][C][Ring1][=C][=C][Ring2][Ring1][C],2.0682,0.330102300983,3.39643273174162 +66325,"CCc1nc(C(=O)Nc2ccc(S(=O)(=O)CC)cc2)n[nH]1 +",[C][C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O][=N][NH1][Ring2][Ring1][Ring1],1.413,0.87767866501,2.36610383263376 +13500,"Cc1cc(C#CCCO)ccc1OCc1ccc(O)cc1 +",[C][C][=C][C][Branch1][=Branch1][C][#C][C][C][O][=C][C][=C][Ring1][O][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],3.01352,0.838487287928,2.11962669735525 +219552,"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C +",[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@][Ring1][N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],2.9896,0.619083316856,4.81148526937245 +197097,"CCc1cc2c(Nc3ccncc3)ncnc2s1 +",[C][C][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][=N][S][Ring1][S],3.3923,0.764662979232,2.33411499057827 +8311,"CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cccc(C[S@@](C)=O)c1 +",[C][N][Branch1][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][S@@][Branch1][C][C][=O][=C][Ring1][#Branch2],4.1441,0.762769674937,2.74046482191517 +56340,"CCNc1cccc(CN2CC[C@@H](c3ccccc3)C2)[nH+]1 +",[C][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=NH1+1][Ring2][Ring1][C],2.922,0.905481144929,3.56617026455252 +53169,"C#CCNC(=O)CN1C(=O)N[C@@](C)(CCC)C1=O +",[C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][Ring2][C][C][C][C][Ring1][#Branch2][=O],-0.1536,0.543267167911,3.07499253537281 +51965,"CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OC[NH+]([C@@H](C)CC)C3 +",[C][C][O][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][O][C][NH1+1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][Ring1][S],2.43884,0.607867131765,4.30366035089788 +106645,"Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)c1C +",[C][C][=C][C][=C][C][Branch2][Ring2][=N][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S][C],3.83184,0.539879803162,2.07015936363634 +190868,"CCO[C@H](C)c1noc(C[NH+]2C[C@H](C)C[C@@H]2c2cccc(F)c2)n1 +",[C][C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][NH1+1][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],2.4722,0.88103847268,4.77600145252767 +15955,"CCC1CCC([NH2+][C@H](C)[C@@H]2CN(C)CCO2)CC1 +",[C][C][C][C][C][C][Branch1][P][NH2+1][C@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][C][Ring1][S],1.2377,0.828450622606,4.44842675605625 +37829,"COc1cccc(-c2nnc3ccc(OCCNC(=O)c4cc5ccccc5o4)nn23)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=N][N][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=C],3.3549,0.388321341605,2.44846092406533 +196634,"O=c1ncn(CCc2c[nH]c3ccccc23)cc1-c1ncc(C(F)(F)F)cc1Cl +",[O][=C][N][=C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][P][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl],4.7015,0.499001733558,2.74213677893211 +245100,"CCn1cc(C(=O)N(C)[C@@H](C)c2ccncc2)cn1 +",[C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][P],2.1312,0.846934500734,2.78877117264417 +75455,"Cc1ccc(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2)cc1N1CCOC1=O +",[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][N][C][C][O][C][Ring1][Branch1][=O],3.83292,0.879354469557,3.00663313944972 +27376,"CCC[NH+](CC)Cc1ccc(C(=O)OC)cn1 +",[C][C][C][NH1+1][Branch1][Ring1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][Ring1][#Branch2],0.683,0.75316598078,3.94977849073046 +113281,"COc1cccc(NC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1],2.8791,0.869585177228,2.08866705416147 +79651,"COc1ccc(C[NH+](C)CCS(C)(=O)=O)cc1/C(N)=N/O +",[C][O][C][=C][C][=C][Branch1][S][C][NH1+1][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C][/C][Branch1][C][N][=N][/O],-1.151,0.26844847031,3.94522691113175 +125380,"CNc1ccc(Cl)cc1C(=O)NCC1C(C)(C)C1(C)C +",[C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C],3.7937,0.860019760575,2.447301594208 +190714,"Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(C)C +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],5.11212,0.470738007114,2.87399534381339 +156587,"CSC[C@@H](C)C(=O)NC[C@H](c1ccc(C)cc1)[NH+](C)C +",[C][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C],1.29592,0.803838573095,4.01780932756738 +180814,"C[C@H]1Oc2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2NC1=O +",[C][C@H1][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][N][C][Ring2][Ring1][O][=O],3.0141,0.80183292875,3.21351907640779 +92338,"O=Cc1cccc(OCC(=O)NCc2nnc3ccccn23)c1 +",[O][=C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1],1.237,0.700528530816,2.21986767194054 +157094,"CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c(C#N)c1C +",[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][C][C],4.4023,0.753651420125,2.13233000678722 +43324,"CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(n2cc(CO)nn2)CC1 +",[C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1][C][C][Ring1][=N],0.4847,0.802529690685,2.96748552525903 +20618,"O=C(NCCc1nc(NC2CC2)ncc1C(=O)N1CCCC1)[C@@H]1CCCO1 +",[O][=C][Branch2][Ring1][#C][N][C][C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C@@H1][C][C][C][O][Ring1][Branch1],1.1246,0.753243030297,2.98848465405916 +76302,"COC(=O)C1(N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CCCC1 +",[C][O][C][=Branch1][C][=O][C][Branch2][Ring1][O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][C][C][Ring2][Ring1][Ring1],2.4134,0.745614203247,3.21319768260287 +198925,"COc1ccc([C@@H]2C[C@@H](c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][P][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C],4.06704,0.67762821786,3.57896864756834 +74704,"CNC(=O)Cc1ccc(NC(=O)NC)cc1 +",[C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][Ring1][O],0.7264,0.715801707078,1.75641071311057 +125148,"C#CCNC(=O)NCc1ccccc1C[NH+]1CCCC[C@H]1C +",[C][#C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C],1.0763,0.70951315953,4.22807366591948 +86152,"O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1c(F)cccc1Cl +",[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.9119,0.752749180144,2.44810178562719 +187095,"COCCCN1C(=O)c2cccc3cc(NC(C)=O)cc(c23)C1=O +",[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=Branch1][=Branch1][=C][Ring1][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=O],2.4307,0.676110424462,2.15410031260081 +88890,"C/C(=N\NC(=S)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 +",[C][/C][=Branch2][Ring1][Branch1][=N][\N][C][=Branch1][C][=S][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2],2.9593,0.504404844972,3.5431617530836 +212911,"Cc1cc(CNC(=O)CN2CC[NH+](Cc3ccccn3)CC2)ccc1F +",[C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch2][F],0.54602,0.809253330466,3.18922579715597 +206456,"CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cnn(Cc3ccccc3)c2)NC(=S)N1 +",[C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=Branch1][C][=S][N][Ring2][Ring1][=N],4.0163,0.507060598391,2.82669946501712 +30157,"COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1cccc(NS(C)(=O)=O)c1 +",[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C@H1][Ring1][=C][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O],4.2211,0.756975542013,3.42665717968265 +127931,"O=C(NCCCO)NCCc1cccc2ccccc12 +",[O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],2.0639,0.708051873539,1.82435743995377 +48809,"Cc1c(Cl)cccc1NC(=O)[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][C][=C][C@H1][Ring1][Branch2][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1],3.02852,0.636014277181,4.62713352728486 +19399,"C[NH+](CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cccc(Cl)c1Cl +",[C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],0.3114,0.80670974565,4.07532663295244 +176496,"CC(C)NC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],1.5026,0.641290886583,1.93238342964398 +88147,"O=C(CN1C(=O)C[C@@H](c2ccco2)S(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 +",[O][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],4.4768,0.569728104841,3.05303913526446 +19961,"CC(=O)Nc1ccc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 +",[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring1][=C][C][=C][Ring2][Ring1][#Branch1],4.5021,0.468554448196,2.03120347663092 +135457,"C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C1 +",[C][NH1+1][Branch1][C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][#Branch1],0.2691,0.788675314614,3.60259759136212 +146987,"CC(C)NC(=O)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1 +",[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][C][C][NH1+1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N],-0.4685,0.52372787081,5.97865674205679 +230006,"CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N2CCOCC2)cc1 +",[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2],1.3009,0.727096636352,2.74781561558202 +16007,"CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCCCC1 +",[C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],2.8707,0.869302204981,1.93283137060697 +221036,"C[C@H]1C[NH2+]C(C)(C)CN1Cc1ccnc2ccccc12 +",[C][C@H1][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],1.7809,0.908615157163,3.64575894728246 +193556,"CCSc1cncc(Sc2nnc(C3CC[NH2+]CC3)n2C(C)C)n1 +",[C][C][S][C][=C][N][=C][C][Branch2][Ring1][Branch2][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][Ring1][O][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1],2.353,0.793136425603,3.96503146619738 +94883,"Cc1nccn1-c1cncc(N2CCN(c3cc[nH+]cc3Cl)CC2)n1 +",[C][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1],1.76482,0.720510610768,3.41907673670351 +20432,"CCOc1cc(C(=O)NC[C@@H](O)c2ccco2)ccc1OC +",[C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][P][O][C],2.1503,0.821811407854,2.45173784249817 +220872,"CCOc1ccc(C=O)cc1[C@H](C)CC +",[C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][C@H1][Branch1][C][C][C][C],3.4113,0.676028597026,2.53184819722797 +62492,"CCC[C@@H]1CN(C(=O)[C@@H]2Cc3cccc(F)c3O2)CCO1 +",[C][C][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][O][Ring2][Ring1][C],2.1567,0.859912538431,3.24457997312093 +212953,"COCCO[C@@H](C)C(=O)Nc1cccc(-c2nnn[n-]2)c1 +",[C][O][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][N-1][Ring1][Branch1][=C][Ring1][O],0.4858,0.755355594261,3.67638207596691 +188680,"Clc1ccc(C2SCCCS2)c(Cl)c1 +",[Cl][C][=C][C][=C][Branch1][=Branch2][C][S][C][C][C][S][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N],4.8621,0.679754726159,2.58516020107675 +61207,"CC[C@H]1CCCCCN1C(=O)c1cccc(OC)c1F +",[C][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F],3.6291,0.82338592567,2.46548919598113 +166451,"C[C@@H](c1cc2ccccc2o1)N(C)C(=O)COc1ccc([N+](=O)[O-])c(F)c1 +",[C][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][=C][Ring1][#Branch2],4.0785,0.462882909428,2.81476072506507 +181441,"O=C1C(Br)=C[C@H]2[C@H]1[C@H]1C=C[C@]2(Br)C12OCCO2 +",[O][=C][C][Branch1][C][Br][=C][C@H1][C@H1][Ring1][=Branch1][C@H1][C][=C][C@][Ring1][=Branch1][Branch1][C][Br][C][Ring1][=Branch1][O][C][C][O][Ring1][Branch1],2.1567,0.491295566814,6.38131524222163 +236351,"C[C@H](CCCO)NC(=O)Cc1ccc(O)cc1 +",[C][C@H1][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.2119,0.704706872048,2.33702857256351 +17836,"COc1cc(C#N)ccc1OC(=O)/C=C/c1ccccc1 +",[C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1],3.18568,0.482559549911,1.94833131273986 +71438,"O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@@H]1c1cccc(C(F)(F)F)c1 +",[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],4.8776,0.574164345741,2.85166589235857 +168954,"C[C@@H](c1ccccn1)[NH+](C)CC(=O)NCc1ccccc1[N+](=O)[O-] +",[C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],0.8819,0.591791413587,3.7424406492161 +245990,"[NH3+][C@H]1CCCC[C@H]1Nc1nc2c([N+](=O)[O-])cccc2o1 +",[NH3+1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][O][Ring1][N],1.701,0.660421319,3.96163105496279 +137572,"Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][C][/N][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring1][P],3.47432,0.734721515596,2.0556636117684 +148322,"Cc1ccc(NC(=O)Nc2ccncc2)cc1 +",[C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S],3.03402,0.818876091359,1.57391461951717 +179150,"CC(C)[NH+]1CCCN(CN2C(=O)[C@H]3CCC[C@H]32)CC1 +",[C][C][Branch1][C][C][NH1+1][C][C][C][N][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][Branch2][C][C][Ring1][S],-0.0462,0.747339311024,4.82601149561964 +4275,"C[C@H](C(=O)NCc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1 +",[C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C],3.1625,0.834890038763,2.17913317576763 +28725,"COc1ccc(C)cc1Nc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-] +",[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1],3.78432,0.404413940634,2.40762773697035 +137021,"O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccccc1 +",[O][=C][Branch2][Ring1][=N][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.6067,0.628568076053,1.80600795100212 +105670,"C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1 +",[C][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1][C][C][Ring1][S],1.8045,0.804013766212,2.91879266686407 +205526,"Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccccc3Cl)cc2)[nH+]1 +",[C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][=NH1+1][Ring2][Ring1][=N],3.69002,0.634540758295,2.84048517332174 +168531,"COc1ccc2c(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1 +",[C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1],4.7238,0.51348292578,2.04653429652733 +165425,"Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)[C@H]3CC(=O)c5ccccc53)CC4)ccc2s1 +",[C][C][=N][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][=N][S][Ring2][Ring1][S],4.54212,0.596213367386,3.89176965928964 +146549,"COc1ccc2nc(N3CC(C(=O)N4CCN(CCc5ccccc5)CC4)C3)sc2c1 +",[C][O][C][=C][C][=C][N][=C][Branch2][Ring2][Ring1][N][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Ring2][S][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N],3.128,0.586425918724,2.23383139591009 +75528,"Cc1ccc([C@@H](C)NC(=O)N[C@H]2CCC[C@@]2(C)CO)o1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][O][O][Ring2][Ring1][Ring1],2.49932,0.792055860159,3.72614571345393 +1407,"C[C@H](CCc1ccccc1F)[NH2+]CCc1nc2cc(F)ccc2n1C +",[C][C@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH2+1][C][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C],2.9787,0.695539381189,3.45520501132135 +193001,"Cc1c(F)cccc1NC(=O)C(=O)NCC(C)(C)[NH2+][C@H](C)c1ccccc1 +",[C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.29202,0.682035431497,3.33221551924387 +118717,"O=C1[C@H](NCc2cccc(O)c2)CCN1Cc1ccccc1 +",[O][=C][C@H1][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],2.2829,0.891488033413,2.44113820695227 +124972,"CCc1nc(-c2cc(C)cc3c2O[C@@H](C[NH3+])C3)ncc1C +",[C][C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][Ring1][C][NH3+1][C][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][C][C],1.86824,0.94158956356,3.70833313202949 +176608,"CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CC[S@](=O)C(C)(C)C1 +",[C][C][Branch1][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S@][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],2.8669,0.840991018568,3.40905876187404 +118077,"O=C1COc2ncc(C(=O)N[C@@H](C(=O)Nc3ccccc3)c3ccccc3)cc2N1 +",[O][=C][C][O][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2][N][Ring2][Ring1][=N],2.5223,0.606690156527,2.77974049888301 +35764,"NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)nc1 +",[N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],1.6909,0.640768381531,2.20774454255876 +170613,"Cn1ccc(Nc2cc(C(F)(F)F)nc(-c3ccccn3)n2)n1 +",[C][N][C][=C][C][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S][=N][Ring2][Ring1][=Branch1],3.0345,0.794240422447,2.59276249486732 +138965,"CC[NH+]1CCC[C@@H](NCc2ccc(C3CC3)cc2)C1 +",[C][C][NH1+1][C][C][C][C@@H1][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][Ring1][P],1.7208,0.829383377815,4.00080368782167 +102089,"N#Cc1c(NC(=O)c2cc(F)ccc2Br)sc2c1CCC2 +",[N][#C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][S][C][=C][Ring1][S][C][C][C][Ring1][Branch1],4.26238,0.829486521562,2.25468716671639 +18551,"CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OC +",[C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][=N][O][C],4.96194,0.404279519377,2.9013360864193 +50631,"O=C([C@H]1CC(=O)N(C2CCCCCCC2)C1)N1CCC2(CC1)OCCO2 +",[O][=C][Branch2][Ring1][#Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring1][=C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1],2.3133,0.755569622365,3.43250627907566 +124191,"COCc1cccc(C(=O)N2CCSC(C)(C)C2)c1 +",[C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][S],2.8006,0.846497371896,2.44206113510652 +246844,"CSC[C@H](C)C(=O)Nc1nc2ccc(C)cc2s1 +",[C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2],3.54232,0.909095542717,2.68333018921897 +127705,"CN1CCO[C@@H](CN2C(=O)c3cc(N)ccc3S2(=O)=O)C1 +",[C][N][C][C][O][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][Ring1][O][=Branch1][C][=O][=O][C][Ring2][Ring1][Ring2],-0.2561,0.782575131755,3.31207639957434 +78695,"Cc1nc(-n2cccc2)sc1C(=O)N1CCN(c2ccccc2Cl)CC1 +",[C][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N],3.85802,0.664125999501,2.28912795100212 +116445,"Cc1c(Cl)cccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1 +",[C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][/N][=C][\N][N][=C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][S][Ring2][Ring1][Ring2],4.08722,0.738431351133,3.64489619756879 +150907,"COc1ccc(O)c([C@H](C)NC(=O)N[C@H](c2nc(C)cs2)C2CC2)c1 +",[C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1],3.67722,0.712914166605,3.22587397682527 +161304,"O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@@H]1CO +",[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O],2.8578,0.871725368417,2.43609395929148 +233394,"Fc1ccc(-c2noc(CCCn3ccnn3)n2)c(Cl)c1 +",[F][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][C][C][N][C][=C][N][=N][Ring1][Branch1][=N][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2],2.7534,0.720705670162,2.49058157755701 +10746,"C[C@@H](CC(=O)NCCc1c[nH]c2ccccc12)NC(=O)c1ccccc1 +",[C][C@@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],3.0352,0.606452883213,2.37645932961379 +227944,"CN(C)C(=O)c1cccc(NC(=O)C(=O)NCc2ccc(-n3cccn3)cc2)c1 +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch2],1.829,0.653167374272,2.14224203221541 +151462,"C[C@H](Cn1cccn1)C(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1 +",[C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][N][=O][C][Ring1][P],1.2494,0.76031633975,3.281538500213 +151717,"COc1ccccc1NC(=O)N(CC[NH+]1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][O][C][O][Ring1][#Branch2],1.9782,0.498544619059,3.38698948403141 +101617,"Cc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)c(C)c1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2],4.44774,0.829925066198,1.78700736090729 +41307,"COCCOC1CCN(C(=O)C(C)(C)c2cccc(Cl)c2)CC1 +",[C][O][C][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C],3.2716,0.734127099126,2.32986909989691 +50974,"CC[C@@H](C)[C@@H](C[NH3+])N1CCc2ccccc2C1 +",[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][NH3+1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2],1.7013,0.849620784242,3.50321043452932 +10876,"O=C(CCN1CCCC1=O)N[C@H]1CC[NH+](CC2CCCC2)C1 +",[O][=C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][C@H1][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][O],-0.0375,0.744876641743,4.21204269064475 +22803,"CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)ncn3-c2ccccc2)C1 +",[C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1],3.4408,0.639861224824,2.57373112840254 +159170,"C[NH2+][C@@H]1[C@H](Sc2nc(C)cc(C)n2)CCC1(C)C +",[C][NH2+1][C@@H1][C@H1][Branch1][S][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][C][Ring1][=C][Branch1][C][C][C],1.93594,0.855133558067,4.43589257930862 +59327,"Cc1ccc2c(c1)CCN2C(=O)c1ccn(C2CCCC2)n1 +",[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2],3.50952,0.830724981969,2.36219523218676 +219339,"CCOc1ccc(C(=O)N2c3ccccc3C[C@H]2C(N)=O)cc1OCC +",[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][O][C][C],2.5408,0.862652523022,2.53970495237459 +63385,"COc1ccccc1NC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][NH1+1][Branch1][C][C][C],2.0849,0.718963645362,3.39428101480305 +86147,"CCC(CC)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)N2CCNC(=O)C2)[C@@H]3C1=O +",[C][C][C][Branch1][Ring1][C][C][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1][=O],-0.0846,0.743438542744,5.29272066578848 +236278,"O=C(Cn1ccnc1)N1CCC[C@@H](c2nc(-c3cccs3)cc(=O)[nH]2)C1 +",[O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=Branch1][C][=O][NH1][Ring1][N][C][Ring2][Ring1][C],2.1011,0.766379373482,3.21070948345994 +66170,"CN(c1nc2ccccc2n2c(C3CCCCC3)nnc12)S(=O)(=O)c1ccccc1 +",[C][N][Branch2][Ring1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],4.1503,0.475393690725,2.48979074361352 +230650,"O=C(NCCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2c(=O)[nH]1 +",[O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O],2.4088,0.550788837075,2.08847398807263 +16051,"Cc1noc([C@@H]2CCCN2C(=O)c2cccc([N+](=O)[O-])c2C)n1 +",[C][C][=N][O][C][Branch2][Ring1][N][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1],2.57194,0.635203863602,2.79116279581627 +155242,"CCOc1ccc(NC(=O)N2CC(=O)N3CCc4ccccc4[C@H]3C2)cc1 +",[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2],3.0588,0.898742775709,2.63381187299407 +206181,"COc1ncccc1C(=O)N1Cc2nn(-c3ccc(C)c(C)c3)c(-n3cccc3)c2C1 +",[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1],3.83944,0.493943036429,2.76289471483835 +78890,"C[C@@]1(C(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)Cc2ccccc2C(=O)O1 +",[C][C@@][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][#Branch2],2.6513,0.46133693794,2.96768814206912 +31406,"Cc1c(NC(=O)C(=O)N(C)Cc2ccc(N(C)C)cc2)cccc1[N+](=O)[O-] +",[C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.56632,0.494620117766,2.26362648870841 +247931,"CC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 +",[C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N],2.2225,0.691542812391,2.49060319461934 +51591,"Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1],1.67432,0.92437034751,1.92281339501778 +232387,"COc1cccc(C(=O)Nc2c(C)c(C)nn2-c2ccc(C#N)cc2)n1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch2],3.01672,0.774529802459,2.41224466333089 +133030,"O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 +",[O][=S][=Branch1][C][=O][Branch2][Ring1][P][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.7159,0.549188833708,2.65881314107449 +54735,"CS[C@H]1CCCC[NH+](Cc2ccc(OCc3c(C)noc3C)cc2)C1 +",[C][S][C@H1][C][C][C][C][NH1+1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C][C][Ring2][Ring1][#Branch1],3.17084,0.845629040811,4.14769220425002 +73534,"O=C(NCCc1csc2ccccc12)N[C@@H]1C=C[C@H](CO)C1 +",[O][=C][Branch1][P][N][C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C@@H1][C][=C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1],2.68,0.739744624697,3.4389059117986 +147167,"CC(C)C1CCC(C[NH3+])([C@@](C)(O)c2ccccc2Cl)CC1 +",[C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][NH3+1][Branch1][P][C@@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][C],3.622,0.853861256312,3.77825600309242 +205612,"CCc1ccc(N2C(=O)CS[C@@H]2c2ccccc2F)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1],4.1667,0.81493970113,2.51991207596691 +198250,"Cn1cc[nH+]c1CCN[C@@H]1CC[C@H]([NH3+])C1 +",[C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][N][C@@H1][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][=Branch1],-0.8657,0.69877510169,5.49077864859465 +148988,"Cc1ccc(F)cc1CC(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1 +",[C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C],2.70272,0.908674538413,3.37227495150277 +91441,"COc1ccc([C@@](C)(O)[C@@H]2CCCN2C(=O)Nc2cccnc2Cl)cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch2],3.6476,0.778654501451,3.14849116354336 +5736,"CC[C@H]1C(=O)NCCN1C(=O)[C@@H](C)Oc1cc(Cl)cc(Cl)c1 +",[C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],2.4977,0.911226661191,3.14244894064475 +126789,"C[C@H]1CCCN(S(=O)(=O)c2ccc(CNc3cncc(-n4cccn4)n3)cc2)C1 +",[C][C@H1][C][C][C][N][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][N][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][N],2.695,0.666209690846,2.94348502540762 +31412,"O=C(/C=C/c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +",[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P],4.1158,0.705805060304,2.24303547600806 +67319,"CCc1noc(CN(CC)C(=O)c2ccc(Cn3nc(C)cc3C)cc2)n1 +",[C][C][C][=N][O][C][Branch2][Ring1][P][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=C][=N][Ring2][Ring1][=Branch2],3.15594,0.632091776142,2.36595288491494 +87912,"COc1ccccc1[C@H]([NH3+])[C@H]1CCOC2(CCCCC2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][NH3+1][C@H1][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O],3.1077,0.917594275849,4.12076477165694 +88074,"CS[C@H]1CCC[C@H]1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1 +",[C][S][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],2.8495,0.890053987262,3.69028082311122 +120506,"COc1cccc(/C(C)=C/C(=O)OCc2csc(-c3ccccn3)n2)c1 +",[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch2],4.3604,0.458891570682,2.35894395100212 +243146,"C[C@@H]1CCC[C@@]([C@H]([NH3+])Cc2ccc(F)cc2Cl)([NH+](C)C)C1 +",[C][C@@H1][C][C][C][C@@][Branch2][Ring1][C][C@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Ring2],1.7255,0.854771460262,4.73407324405226 +89521,"COC[C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O +",[C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O],0.7275,0.616092744605,3.33121835345079 +18346,"CCc1cnc2c(c1SCC(=O)OC)c(=O)n(C)c(=O)n2C +",[C][C][C][=C][N][=C][C][=Branch1][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][S][C],0.4597,0.612795555564,2.59497133632626 +10101,"Cc1nnsc1C(=O)NCCc1ccccc1 +",[C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.81902,0.902419294542,1.93772089895202 +141272,"CC[C@H]1CC[C@@H](Nc2ccc(C(N)=O)cn2)[C@@H]1C +",[C][C][C@H1][C][C][C@@H1][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C@@H1][Ring1][#C][C],2.4171,0.858242378022,3.30043387552294 +137484,"CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCc4ccccc4C3)cc2c1 +",[C][C][O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring2][C][C@@H1][Branch1][P][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C],2.6922,0.362385433806,3.94313957112639 +150360,"Cc1ccc([C@H](CNC(=O)N[C@@H](C)c2nncn2C)[NH+](C)C)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][=N][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1],0.36952,0.731593310847,3.93175733849696 +159904,"CC[NH+]1CCN([C@@H]2CCN(Cc3c(C)nn(C)c3OC)C2)CC1 +",[C][C][NH1+1][C][C][N][Branch2][Ring1][#Branch2][C@@H1][C][C][N][Branch1][P][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1],-0.46818,0.826409381054,4.14917562495828 +122608,"Cc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])cc1[N+](=O)[O-] +",[C][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][\C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1][C][=C][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.97472,0.418528544679,2.92398562919769 +61366,"Cc1cc(N)nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1 +",[C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1],0.63742,0.620342137669,3.15508679993715 +147791,"O=C(NC[C@H](O)c1c(F)cccc1F)c1cc(F)ccc1F +",[O][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F],2.7064,0.848924334068,2.54431642810612 +163890,"Cc1cc(=O)n2nc(NCCCN3C[C@@H](C)O[C@H](C)C3)sc2n1 +",[C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][S][C][Ring1][P][=N][Ring2][Ring1][=Branch1],1.37062,0.84002653431,3.36596328542591 +38674,"C[C@@H]([NH2+][C@@H]1CC[C@H]([NH+](C)C)C1)[C@H](C)c1ccccc1 +",[C][C@@H1][Branch1][S][NH2+1][C@@H1][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][Ring1][Branch2][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.8076,0.796200350281,5.2403142325471 +238758,"CC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3c(C)nc4ccccn34)[C@H]2c2ccccc2F)nc1C +",[C][C][=Branch1][C][=O][C][S][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring2][Ring1][#C][C],3.33454,0.390878950348,3.55759334306634 +38097,"Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NC2CCCC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1],2.54482,0.927024963173,2.48502423030392 +71207,"CCC[C@H]1[C@H](C)CCCN1C(=O)CCS(=O)(=O)c1ccc(C)cc1 +",[C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],3.58602,0.767429490589,3.04604195388158 +246028,"CC[NH+](CC(=O)N[C@H](C)c1ccc(F)cc1)[C@@H](C)C(C)C +",[C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Branch1][C][C][C],1.9522,0.79634934452,4.01314674029287 +25371,"CCC[C@@H](C#N)NC(=O)COc1cc(Cl)cc(Cl)c1 +",[C][C][C][C@@H1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],3.18068,0.864752751977,2.75855319787583 +185223,"Cc1cc(C)n(-c2ccc(CNC(=O)N3CC[C@@H](C)[C@H](O)C3)cn2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2],1.79644,0.896342104798,3.17426703941486 +189697,"O=c1[nH]c2ccccc2nc1/C=C/c1cccc(F)c1 +",[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],3.2326,0.761467902765,2.15284789088215 +150235,"Cc1ccccc1-n1c(CCl)nc2ccsc2c1=O +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Ring1][C][Cl][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O][=O],3.49442,0.662083567889,2.26809766147324 +249222,"Cc1cc(CN2CCN(S(=O)(=O)N(C)CCC#N)CC2)no1 +",[C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][C][Ring1][#C][=N][O][Ring2][Ring1][Branch1],0.1909,0.758912489862,2.5872086030884 +231259,"COc1ccccc1C[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N],2.6553,0.855006915821,2.8517402867986 +100801,"CONC(=O)C1(c2ccccc2Cl)CCOCC1 +",[C][O][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][O][C][C][Ring1][=N],2.0658,0.858598018014,2.53890139884259 +60861,"COC[C@H](C)OC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 +",[C][O][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][#Branch2],3.4067,0.497196741349,2.76623731588822 +109373,"CNc1ncc(F)c(-c2cnn(C)c2)n1 +",[C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][=N],1.0579,0.81034161935,2.58333751440831 +36893,"COc1ccccc1C[C@@H](C)C[NH3+] +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][NH3+1],1.1157,0.749876128428,3.05637359015895 +140040,"O=C(Nc1cc(Cl)cc(Cl)c1)C(=S)NC1CCCCC1 +",[O][=C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=S][N][C][C][C][C][C][C][Ring1][=Branch1],4.1816,0.767638959722,2.26103392725957 +167262,"O=C(NCC[NH+]1CCCCC1)N1CCC(OCc2ccccc2)CC1 +",[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C],1.446,0.827166071141,3.24244707817248 +89283,"Cc1ccc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)c(Br)c1 +",[C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][N][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch1],4.84892,0.664485396323,2.04662119309218 +171300,"C[C@@H](c1cccc(Cl)c1)[NH+](C)Cc1ccc(Br)cc1N +",[C][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N],3.4606,0.791988547814,3.86401991031796 +12453,"COc1ccc(CNC(=O)c2cccc(C)c2[N+](=O)[O-])cc1 +",[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring2],2.84182,0.674884726479,1.78757278972144 +242522,"Cc1cc(S(=O)(=O)Nc2cccc3cccnc23)ccc1Br +",[C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Br],4.10652,0.719410572538,2.01077224056145 +101402,"COc1ccc([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2cnn(C)c2)cc1C +",[C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][NH1+1][Ring1][=N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C],2.94902,0.560385575305,4.05907072475944 +190989,"C[C@@H]1CN(C)c2ccccc2CN1C(=O)NCC(C)(C)N1CCOCC1 +",[C][C@@H1][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1],2.1473,0.900450557856,3.12438440442938 +93847,"CN(C)C(=O)C[C@@H]([NH2+]C[C@@H]1CCCO1)C(N)=O +",[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch2][NH2+1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][N][=O],-1.939,0.604912242661,4.34335253319153 +49171,"CC(C)[C@@H]1CCC[C@H]([NH+](CC2CC[NH2+]CC2)C2CC2)CC1 +",[C][C][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][C][NH1+1][Branch1][#Branch2][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][C],1.612,0.725375764672,5.63422130073243 +34971,"Cc1cc(C)cc(C[S@@](=O)[C@@H](C)CC#N)c1 +",[C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][C][S@@][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][#N][=C][Ring1][#C],2.85432,0.7989301971,3.49076502481706 +27130,"CC(C)(C)OC1CCN(C(=O)c2cnc([C@@H]3CCCO3)s2)CC1 +",[C][C][Branch1][C][C][Branch1][C][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C],3.4143,0.830131928538,3.21714201549082 +125811,"CC(C)CNC(=O)NC[C@@H](C)[NH+]1CCc2sccc2C1 +",[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][NH1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2],1.0328,0.756951818967,4.40921006016811 +165445,"CC[C@@H]([NH2+][C@@H](C)[C@@H]1CN(C)CCO1)c1ccccc1OC(F)F +",[C][C][C@@H1][Branch1][P][NH2+1][C@@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F],2.0216,0.835785128317,4.33239591481255 +208956,"CCN(CC(C)(C)O)C(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1 +",[C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S],3.0652,0.854010626757,2.60036861989844 +76052,"COC1CC[NH+](CCC(=O)Nc2ccc(F)c(N)c2)CC1 +",[C][O][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1],0.4302,0.704955341732,3.55963084337871 +127938,"CC[C@@H]1CCC[C@H](NC(=O)Nc2cccc(NC(C)=O)c2)C1 +",[C][C][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2],3.7353,0.770031709681,2.66953243940406 +210077,"Cc1ccc(CN(C)C(=O)c2cccc(CN3C(=O)CSC3=O)c2)o1 +",[C][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=O][=C][Ring1][=C][O][Ring2][Ring1][Branch2],3.05562,0.811934338069,2.37377365375906 +46312,"Cc1nn(CCO)c(C)c1C[NH+]1CCC[C@H](CCC(C)C)C1 +",[C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][NH1+1][C][C][C][C@H1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][Ring1][O],1.72334,0.811583427716,4.44576186624374 +246471,"Cc1cc(C)n(-c2ccc(NCC[S@@](=O)Cc3ccccc3)nn2)n1 +",[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2],2.63994,0.702863796103,3.04817161478831 +4516,"COc1ccc(C[NH+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1O +",[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C@][Branch1][C][O][C][C][C][C][C@@H1][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C][O],1.1107,0.79234669585,4.49670668534781 +70024,"COc1ccc(NC(=O)[C@H]2N=NC3=C2CCc2ccccc23)cc1OC +",[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][N][=N][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][O][C],3.8342,0.88304346458,3.03792517576763 +8558,"COc1ccccc1CNC(=O)c1nn(C)c(=O)c2ccccc12 +",[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1],1.8721,0.800461694284,1.89414117503074 +215593,"CC[C@@H](C)[C@@](C)(O)C[NH2+]Cc1ncc(-c2ccccc2)s1 +",[C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][NH2+1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O],2.6706,0.822818217364,4.06326835643254 +227041,"C[C@H](NC(=O)Nc1cccc(CS(C)(=O)=O)c1)c1ccc(Cl)cc1 +",[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.7673,0.820358582436,2.36368832246183 +201299,"C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1-n1cncn1 +",[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1],1.9007,0.847930179598,2.96585621353497 +138034,"COc1cc(C)ccc1OS(=O)(=O)c1cccc(Cl)c1 +",[C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],3.42472,0.795016227973,1.85477761357325 +96039,"COC(=O)[C@]1(N)CCC[C@@H](Oc2ccccc2CO)C1 +",[C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Ring1][S],1.3708,0.822240307666,3.2491471480802 +119743,"CC[C@@H]([NH3+])Cc1ccccc1OC[C@@H]1CN(CC)CCO1 +",[C][C][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2],1.3491,0.834409805472,3.54205766542863 +232014,"CCOCC[NH2+]Cc1ccc([S@](C)=O)cc1 +",[C][C][O][C][C][NH2+1][C][C][=C][C][=C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][=C][Ring1][=Branch2],0.5239,0.72263983854,4.05787923857538 +119357,"CCc1ccc(-c2nc(CC(=O)N[C@@H](C)c3ccncc3)cs2)cc1 +",[C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1],4.1874,0.695975904024,2.54299853786523 +37783,"Cc1ccc([C@H](NC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C2CC2)cc1 +",[C][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][N],3.09322,0.65327275609,2.53385004372264 +52372,"C[C@@H]1CCC[C@H]1[NH2+]Cc1cc(F)ccc1CS(C)(=O)=O +",[C][C@@H1][C][C][C][C@H1][Ring1][Branch1][NH2+1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O],1.6223,0.905961113406,4.11382466556272 +178809,"O=C(CNC(=O)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2)NC1CC1 +",[O][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Ring1][Ring1],1.5911,0.630834741573,2.14513156846574 +97409,"C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)c1ccc2c(c1)OCO2 +",[C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],2.3098,0.919133326942,2.4189753697429 +102608,"CC(=O)N1CC[C@H](CN(C)C(=O)CCCn2ccc3cc(Cl)ccc32)C1 +",[C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][#Branch1],3.4017,0.760833903042,2.84539009462959 +67448,"C[C@H]1C[C@@H]1CN(C)C(=O)c1cc(C(F)(F)F)ccc1NN +",[C][C@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][N],2.719,0.660692437373,3.13672367941464 +159653,"COC(=O)C[C@@H](C)SC[C@@H]1CSc2ccccc21 +",[C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][S][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],3.5607,0.752835661819,3.47904395062638 +26160,"COc1cc(C)c(I)c(C)c1C#N +",[C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][I][C][Branch1][C][C][=C][Ring1][=Branch2][C][#N],2.78832,0.739519682043,2.71243929752014 +378,"CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2 +",[C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][Ring1][P][C][C][C][C][C][Ring1][=Branch1],1.3006,0.772202539913,5.07507717024258 +92503,"Cc1ccccc1NC(=S)N(Cc1ccncc1)Cc1ccco1 +",[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1],4.38222,0.670064975253,2.13051544135265 +205932,"COCCN1C(N)=[NH+]C[C@H]1c1ccc(C)cc1 +",[C][O][C][C][N][C][Branch1][C][N][=NH1+1][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.60658,0.761455055201,3.63414657583684 +30546,"C=CCc1cc(C(=O)CC)ccc1OC +",[C][=C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Ring1][#Branch2][O][C],3.0164,0.5382385358,2.02910347527671 +98001,"CC1CCC(CNC(=O)NCc2ccc(C(=O)[O-])o2)CC1 +",[C][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2],1.2686,0.864301126447,2.6858869059602 +175317,"CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CC[NH+]([C@H]3CCS(=O)(=O)C3)CC2)C1=O +",[C][C][C][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][N][C][C][NH1+1][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][O][=O],0.1081,0.570578200057,4.40264963354624 +110168,"O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc(Cl)cc1 +",[O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],3.116,0.849613662768,1.99635429720269 +225861,"COC(=O)c1c(NC(=O)c2oc3ccc(OC)cc3c2C)sc(C)c1C +",[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C][S][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C],4.46706,0.653385980884,2.25292266389486 +180430,"CC(C)(COc1cc(F)c([N+](=O)[O-])cc1F)C(=O)NN +",[C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][F][C][=Branch1][C][=O][N][N],1.2679,0.371379424973,2.72028118000682 +87547,"O=C([O-])CCCc1nc2cc(Br)ccc2o1 +",[O][=C][Branch1][C][O-1][C][C][C][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],1.6629,0.862612142486,2.80353309073295 +168097,"C[C@H]1SCCN(C(=O)c2c[nH]c3ccccc3c2=O)[C@@H]1C +",[C][C@H1][S][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C@@H1][Ring2][Ring1][Ring1][C],2.4941,0.87939153458,3.2601585780753 +106317,"CN[C@]1(C#N)CC[C@@H](Oc2ccc(C)cc2)C1 +",[C][N][C@][Branch1][Ring1][C][#N][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C],2.4081,0.867067374052,3.3029258191447 +129640,"CCCCOC(=O)Cc1nnc(=O)[nH]c1[O-] +",[C][C][C][C][O][C][=Branch1][C][=O][C][C][N][=N][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][O-1],-0.8757,0.540500573744,3.25994567814553 +65045,"CC[C@@H](COC)NC(=O)c1sc2cccc(C)c2c1Cl +",[C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl],4.01792,0.873134321643,2.80602725791919 +186981,"CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1c(F)cccc1Cl +",[C][C][S][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][N][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][Ring1][=Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl],3.1589,0.658909840282,3.24758063015413 +92554,"CCS(=O)(=O)N1CC[NH+](Cc2cccc(OC)c2OC)CC1 +",[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][Ring1][P],-0.246,0.808620737708,3.46302777080592