Name,SMILES,Mean,id
BRD-K53797291,CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.908936353,10022636
BRD-A28152839,NC[C@H](c1ccco1)N1CCCCCC1,0.882449073,10030376
RETINYL ACETATE,CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,0.96525,10034901
BRD-K08390999,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.91741534,10054992
BRD-K35260788,CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1,0.918583145,10073997
BRD-K10532574,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1OC)C[C@@H](C)[C@H](OC)CN(C)C2=O,0.843304982,10077320
BRD-K25541557,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154
FASUDIL HYDROCHLORIDE,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.10255,10118816
BRD-K93812437,CC(C)CSc1ncnc2scc(-c3ccccc3)c12,0.920372946,10123403
FLUNARIZINE HYDROCHLORIDE,Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,1.1277,10128636
BRD-K98120803,O=c1[nH][nH]c(=S)n1C1CC1,0.821173326,10128916
BRD-K14444135,CCc1c(C)[nH]c(=S)c(C#N)c1C,1.101745346,10135214
TROCLOSENE SODIUM,O=c1[n-]c(=O)n(Cl)c(=O)n1Cl.[Na+],1.06905,10139174
FLUNISOLIDE,CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1,0.988545,10152717
BRD-K27341164,CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCCc3ccncc3)CC[C@H]21,1.053935365,10156337
BRD-K81861378,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.937804008,10166109
BRD-A44050796,CCCC12CN3CC(CCC)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O,1.004943319,10177668
BRD-K32182886,CCOC(=O)C(=O)N(C)CC(OC)OC,0.924836658,10188371
BRD-K12661689,NNC(=O)CCCCC(=O)NO,1.00265807,10189283
BRD-A97233004,O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H]1c1ccccc1,0.867131086,10201613
AMIKACIN HYDRATE,NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)C1O.O,0.160165,10243326
BRD-K65706024,CCCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12,1.06730056,10251454
ACETYLSALICYLANILIDE,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,0.978645,10256550
BRD-K86038427,NC(=O)c1c(Cl)ncc2c1NCC2,0.94954286,10271858
CHOLESTEROL,CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0.988825,10286173
BRD-A29676772,CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1,1.122081578,10286699
BRD-K11992628,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12,0.987607716,10290044
BRD-K86127590,Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12,0.990104445,10293250
BRD-K84586608,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C,1.145081588,10294981
BRD-A22796662,CCOC(=O)[C@H]1CNC(=S)N[C@@]1(C)O,1.08941645,10305156
MELPHALAN,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0.98191,10313878
NITARSONE,O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,0.711655,10327055
CHLORMIDAZOLE,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,0.144655,10365440
BRD-K34924042,O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21,0.884292285,10365517
BRD-K37708444,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)NCc1ccncn1,0.892501107,10371711
BRD-K90895072,COc1ncnc(OC)c1C,1.155229805,10372696
BRD-K58837353,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.960375353,10387536
SULFISOXAZOLE,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,0.9654,10392769
BRD-K83378153,CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1,1.149910071,10396440
BRD-K07968538,COc1cccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(C)CC4)CC[C@H]32)c1,0.856061319,10396502
BRD-K92700781,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1,1.011328706,10413505
BRD-K18365442,O=C(NCC(F)(F)F)[C@@H]1c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.985158817,10432421
PIRACETAM,NC(=O)CN1CCCC1=O,1.30045,10435699
BRD-A66476287,NCC[C@H]1COc2ccccc2O1,0.956857459,10464192
BRD-K04695623,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,1.024197361,10476529
BRD-K47234214,COc1cc(N)ccc1N1CCCS1(=O)=O,0.961889359,10502874
BRD-K17075055,COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.325727125,10510048
BRD-K27654333,Cc1ccc2nc(-c3ccco3)[nH]c2c1,0.925806932,10514654
BRD-K13226714,CC(C)[Si](C#C[Si](C(C)C)(C(C)C)C(C)C)(O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)C(C)C,0.894477285,10515430
BRD-K81736443,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.974594232,10526081
BRD-K28036193,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1,1.336167451,10529722
BRD-A35329938,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H]3[C@H](c4ccccc4)ON(C)[C@H]3[C@@H]2Cc2ccccc2)cc1,0.965660352,10535793
BRD-A29465447,CC(C)(C)N1C[C@H](C(=O)O)CC1=O,1.071280491,10538813
BRD-K22986903,O=C(C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1,1.101173136,10541847
BRD-A27389140,O=c1cccc2n1C[C@@H]1C[C@H]2CN(CCO)C1,1.026373945,10554865
BRD-K23622991,CCNC(=O)C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1,0.89461199,10556309
ETHYL PARABEN,CCOC(=O)c1ccc(O)cc1,1.1304,10568621
BRD-K06469010,COC(=O)[C@@H](N)Cc1ccc(-n2cc(CCC(=O)NO)nn2)cc1,0.522953374,10571857
PRIMIDONE,CCC1(c2ccccc2)C(=O)NCNC1=O,1.2337,10587219
BRD-K75399175,Cn1c(=O)c2c(ncn2CCCN)n(C)c1=O,0.927962706,10598047
BRD-K54107224,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)S(C)(=O)=O,0.837588407,10600684
BRD-A67761862,NNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21,0.978114953,10607267
BRD-A93446780,NCCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccccc1,0.96608357,10625536
BRD-A34274278,CC(=O)N(O)CCC[C@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)[C@@H](CCCN(O)C(C)=O)NC1=O,1.119013035,10636988
BRD-K29973433,O=C(O)CCSc1n[nH]c(=O)[nH]c1=O,1.095604742,10640273
BRD-A54472601,Cc1nccn1C[C@H](C)C(=O)O,1.014001163,10656316
BRD-K48590501,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](c1ccccc1OCCO)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1,1.165804349,10657441
BRD-K63272995,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)N[C@@H]1CCN(Cc2ccccc2)C1,1.112592963,10670091
BRD-K80038406,CNC(=O)C(=O)NCCc1c[nH]c2ccccc12,1.057168845,10674530
BRD-K17113070,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4CCCC4)CC[C@@H]32)c1,1.004216792,10713215
MECYSTEINE HYDROCHLORIDE,COC(=O)C(N)CS.Cl,0.984215,10723316
BRD-K12568021,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccccn1,1.008794703,10726263
BRD-K79132604,CC(C)NC(=O)NCC[C@H]1CC[C@H](NC(=O)CN(C)C)[C@H](CO)O1,1.037722736,10730710
BRD-K09688062,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.965024497,10731833
BRD-K92267229,COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)C(C)=O)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.795595188,10751530
BRD-K82004476,CC(C)(C)C(=O)Nc1ccccc1F,0.939840595,10756467
BRD-A75771022,C[C@H]1C[C@H]2N[C@@H]3C(=O)NC(=O)N[C@H]3N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]2C[C@@H]1C,0.952615205,10761833
BRD-K83506553,CCn1nnc2c(=S)nc[nH]c21,0.836647405,10768490
BRD-K93051667,CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C,0.944459604,10775760
BRD-K82315276,Brc1ccc(-c2ccc(C3CCCCC3)cn2)cc1,1.054944233,10779794
BRD-K39481055,Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)O2)c1,1.025116148,10785862
TETRABENAZINE ,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,1.02168,10793718
BRD-K81509470,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.005429374,10829902
BRD-K27678716,NNC(=O)CNc1ccc2c(c1)OCO2,1.032484787,10835343
BRD-A37378114,O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1,0.896572611,10857924
BENURESTAT,O=C(CNC(=O)c1ccc(Cl)cc1)NO,0.95979,10859329
BRD-K25778306,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1,1.117345483,10864245
ERGOCALCIFEROL,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,1.28595,10865770
BRD-K85991750,CC[n+]1oc(-c2ccccc2)cc1C,0.949775232,10872588
BRD-K50792634,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1,0.989856944,10876551
DYPHYLLINE,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,1.133285,10895963
BRD-K52020312,Cc1ncc([N+](=O)[O-])n1CCO,0.917074366,10900011
BRD-K30320287,Cc1ccc(S[C@]2(C(=O)NC3CC3)CC(=O)N(C3Cc4ccccc4C3)[C@@H]2c2ccc(CO)cc2I)cc1,0.990967369,10906691
BRD-K62299351,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F,0.90360288,10910417
BRD-K43391255,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1,0.952079823,10926469
NOCODAZOLE,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,0.97111,10947089
BRD-K28099217,CCN1CCN(C(=O)/C=C\C(=O)O)CC1,1.074998941,10952487
BRD-K41880142,COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1,1.156037261,10953299
BRD-K24077197,C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1,1.458684052,10956417
BRD-A06401864,CCOC(=O)[C@H]1CC(CC2OCCO2)=NO1,1.020809494,10965375
BRD-K59012600,Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.158856084,10987003
BRD-K94280521,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1,1.065263779,11005026
DETOMIDINE HYDROCHLORIDE,Cc1cccc(Cc2c[nH]cn2)c1C.Cl,0.84639,11012594
BRD-K48354856,c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1,1.035725406,11018192
BRD-A43150328,C=C(C)[C@]1(O)OC(=O)C=C1OC,0.951276982,11020944
BRD-K63299611,O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,0.966801979,11028899
BRD-K86431655,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.905903879,11046065
PHLORETIN,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1.1611,11063944
BRD-K84710925,C=c1ccc(S(=O)(=O)N2CCCC2)cc1=C1NN=C2c3ccccc3C(C)=NN21,1.013910368,11071265
BRD-K61122318,N#CCSc1ncnc2c1cnn2CCO,1.165646032,11074540
BRD-K11715228,C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1,0.831600933,11082128
BRD-A94381689,COC(=O)[C@H]1O[C@@H]2C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OC)[C@H]3O[C@@]2(O)[C@@H](O)[C@@H]1O,1.073203725,11085223
BRD-K04972048,COc1ccc(NC(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccccc4OC)CC[C@@H]32)cc1,0.952707291,11090555
beta-AMYRIN,CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1,0.90136,11092199
SUBERIC ACID,O=C(O)CCCCCCC(=O)O,0.99973,11128685
BRD-A87658493,O=C(NC[C@@H](O)CO)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,0.718498854,11140526
BRD-K28910494,NCCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N2[C@@H]1c1ccc(O)cc1,0.849581261,11146280
BRD-K30756370,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCCCN1CCOCC1,1.058390154,11149848
BRD-K38828664,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(CO)cc2)cc1,0.92489014,11156153
BRD-K64477859,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@@H](CC(=O)N3CCOCC3)CC[C@H]21,0.891684718,11177011
RAMELTEON,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,1.4369,11198247
BRD-K12513087,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O,0.670419563,11210127
BRD-K75623377,Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,0.99536881,11213659
CHRYSIN DIMETHYL ETHER,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,1.09518,11221748
BRD-A58151853,Cn1cccc1[C@@H](CN)N1CCc2ccccc2C1,0.925912948,11237489
BRD-K33509561,COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,1.172211597,11238332
BRD-K41736552,O=C(O)C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1,0.931302986,11264392
BRD-K08107656,Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CCN(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,1.129649736,11276935
BRD-K80684056,C[C@]12C(=O)OC(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1,1.096611841,11288785
OXYCLOZANIDE,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,0.6813,11341486
BRD-K11428617,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.046140786,11360587
BRD-K12117129,Cc1ccc(S(=O)(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@H]32)cc1,0.960129667,11374335
"ABSCISIC ACID (cis,trans; +/-)",CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,1.08628,11383243
BRD-A19645253,CN1CCc2cc([C@H](CN)N(C)C)ccc21,0.991048414,11383892
BRD-K20875709,CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905167075,11395468
BRD-K80745893,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,1.01782503,11464335
DIFLUBENZURON,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,1.2595,11489131
BRD-K15301067,CN1C(=O)/C(=C\NCc2ccccc2)C(=O)c2c1n(C)c(=O)n(C)c2=O,1.000270828,11497054
IMATINIB,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,0.997065,11499288
PERINDOPRILAT,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O,1.064375,11526898
GUANFACINE HYDROCHLORIDE,Cl.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,0.81857,11562766
ARTEPAULIN,CC1C(=O)O[C@H]2C1CCC1(C)CCC(=O)[C@@H](C)[C@H]21,0.945835,11564088
BRD-A28408499,C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN,0.982941071,11616796
XANTHURENIC ACID,O=C(O)c1cc(O)c2cccc(O)c2n1,0.89469,11636623
MUPIROCIN,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0.96885,11723572
ITRACONAZOLE HYDROCHLORIDE,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.Cl.Cl,1.39355,12363263
BRD-K01890082,COC(=O)c1cc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C,1.138164247,12479119
METHYL EUDESMATE,COC(=O)c1cc(OC)c(OC)c(OC)c1,0.94375,12597837
METHYLENE BLUE,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.[Cl-],1.17535,12618018
BRD-K01082603,CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccc3OC)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.964397324,12690948
BRD-K94936075,CC(C)(CO)NC(=O)C(=O)NC1CC1,1.042484817,12806382
BRD-K64449381,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(Cc1cccc(F)c1)[C@H](C)CO2,0.99837407,12894232
ADENOSINE 5-MONOPHOSPHATE,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,0.89844,13122042
BRD-A66746621,C[C@@H](O)c1ccc2ccccc2c1,0.829489293,13141194
BRD-K88651525,C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@@]12C(=O)N(c1ccccc1)c1ccccc12,0.949262237,13249348
LEUCOVORIN CALCIUM,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2],0.85222,13424335
BRD-A31685853,O=C(O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1,1.079723925,13476708
BRD-K10134498,O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.858526519,13611305
CYPROHEPTADINE HYDROCHLORIDE,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl,0.96504,13970665
METHYL DEOXYCHOLATE,COC(=O)CCC(C)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C,0.918775,14039487
DILOXANIDE FUROATE,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,0.88792,14063087
BRD-K84803513,O=C(CCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)NO,0.937465921,14175312
TOLFENAMIC ACID,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,0.941945,14259122
CLINDAMYCIN HYDROCHLORIDE,CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl,0.48934,14715171
BRD-K25520808,COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccc(OCCO)cc3)[C@]13C(=O)Nc1ccc(C#CC4(O)CCCCCC4)cc13)CC2,1.342945281,14786535
BRD-K94520238,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.998817561,14858818
AZAPERONE,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,0.875915,14988858
BRD-K21491412,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.082049431,15459492
BRD-K75533297,COc1ccccc1S(=O)(=O)N[C@@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO,1.054641838,15576481
BRD-K34566599,CC1=NCC[C@@H](C(=O)O)N1,1.02483494,15642314
BRD-K19590321,CC1(C)C(=O)NCCN1C(=O)Cc1ccccc1,1.003311447,15753345
BRD-K53415253,Cc1nnc(=O)[nH]c1NNc1ccccc1,0.745357775,15819884
BRD-A08636822,CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)O,0.9251293,15964400
BRD-K73771198,COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@H](CO)O1,0.966489088,15968989
BRD-K36605987,O=C(O)c1cncc(C(=O)O)c1,0.990512953,16003438
BRD-K68091240,COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc([C@H](O)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@@H]2C)cc1,1.161042225,16121056
BRD-K95215839,O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccn1,0.810663291,16148887
BRD-A42759514,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CCl,1.062286133,16387302
BRD-K65204698,CC(C)NC(=O)Cn1ccc([N+](=O)[O-])n1,1.044049342,16431547
MIRTAZAPINE,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0.89446,16505926
BRD-K01779413,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.881925243,16552250
BRD-K71131721,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,0.90140543,17070667
EPICATECHIN MONOGALLATE,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.8893,17100743
BRD-K45353197,C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@]12C(=O)Nc1ccc(I)cc12,1.172437824,17145577
METICRANE,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,1.040275,17149417
BRD-K05280065,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@H](C)N(C(=O)CN(C)C)C[C@H]1C,1.15241213,17238073
BRD-K62166110,CCCCC1C(=O)NC(=S)NC1=O,0.800128191,17771639
BRD-K68594563,CCCC1CCC(c2ccc(OC(=O)c3ccco3)cc2)CC1,1.210493794,17798575
BUDESONIDE,CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@]2(C(=O)CO)O1,1.02443,17817607
BRD-K31787077,C/C=C/c1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccccc1OC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.997381501,17913418
BRD-K51202492,COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cc(F)ccc1F)O2,1.043884108,18053165
BRD-K98185425,NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1,1.146150031,18068053
BRD-K91636771,NNC(=O)c1cccc(C(=O)NO)c1,0.820977634,18177065
BRD-K35662788,O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,1.066917416,18215543
METHYLXANTHOXYLIN,COc1cc(OC)c(C(C)=O)c(O)c1C,1.2372,18367436
BRD-K85686863,NCCCc1nc2c(s1)CCCC2,0.988913281,18387947
BRD-K04991559,CNc1[nH]cnc(=S)c1N,0.882849629,18437934
DIBENZOTHIOPHENE,c1ccc2c(c1)sc1ccccc12,1.35355,18483651
BRD-K30781623,O=C(C[C@@H]1CC=CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@@H](CO)Cc1ccccc1,0.961966758,18618241
BRD-K74115509,CC(=O)OCCn1c(=O)[nH]c(=O)c2nsnc21,0.907503231,18743074
TETRAHYDROCORTISONE-21-ACETATE,CC(=O)OCC(=O)[C@@]1(O)CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C,1.010505,18781602
BRD-K34458985,CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1,1.165641543,18804820
DICHLORODIPHENYLTRICHLOROETHANE,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1.3386,18929888
BRD-K98207907,CCOC(=O)CNC(=O)c1cc(C)on1,1.110694382,19141108
BRD-K69178842,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cc(Cl)cc(Cl)c2)O1)N1CCOCC1,1.096034514,19233795
BRD-A58707671,COc1ccc([C@@H]([C@H](Cc2ccccc2)OC(C)=O)N2C[C@@H](CC(=O)N(C)C)[C@@H]3C(=NO[C@H]3c3ccccc3)[C@@H]2Cc2ccccc2)cc1,1.146431549,19310668
BRD-K93433156,CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO,0.812591378,19407139
BRD-K13274470,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,0.855036432,19672769
BRD-A03898562,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@H]5OC=C[C@]45O)[C@@H]4[C@@](O)(C(=O)OC)OC[C@@]14[C@@H]32,0.99633078,19904358
BRD-K09880540,COc1ccc(COC[C@]23NC(=S)N[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,0.961323497,19954890
BRD-A32619123,COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1,1.013910336,20320435
BRD-K64931368,NCCCCCC(=O)O,0.865781168,20440471
SULFINPYRAZONE,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0.963335,20506405
BRD-K86845618,CCC(=O)N[C@H]1CC[C@@H](CC(=O)OC)O[C@@H]1CO,1.069659847,20516231
BRD-K21337657,NCC1(c2c(F)cc(F)cc2F)CC1,1.000640866,20586360
ACIPIMOX,Cc1cnc(C(=O)O)c[n+]1[O-],0.93823,20609180
BRD-K45542189,CCN(CC)C(=O)N1CCN(C)CC1,1.021762999,20623291
ZALCITABINE,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,0.93434,20635414
DEOXYCHOLIC ACID,CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C,1.039325,20891235
BENZYL ISOTHIOCYANATE,S=C=NCc1ccccc1,0.76524,20961843
BRD-K62100732,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,1.08606626,21009387
CYCLOPAMINE,CC1=C2CC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,0.939555,21009469
BRD-K66642596,Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12,0.978366283,21104351
BRD-K35560035,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,1.084166347,21131629
BRD-K49431998,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccccn1,1.009830966,21257705
FUSIDIC ACID,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,0.535155,21483431
MEGLUMINE,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.98251,21531110
BRD-K92314879,COC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2C)O1,1.058659941,21695547
BRD-A44108104,C[C@@H]1O[C@H](O[C@@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,1.024097574,21737374
BRD-K95048194,CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,1.02530029,21906635
OXYMATRINE,O=C1CCC[C@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@H]34,0.881165,22359460
BRD-A65882313,Cc1nc(C2C(=N)N([C@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)sc1C,0.916430302,22711053
BRD-K94877553,O=C(O)/C=C/C(=O)NCc1ccccc1,1.172599455,23020741
BRD-K05446261,O=C(O)c1cnc(N2CCCC2)nc1,0.972075522,23214687
CYCLOVERATRYLENE,COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,0.97378,23341536
BRD-K94726713,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@@H](CC(=O)NCCCN(C)C)O[C@H]1CO,0.968356563,23410092
LEVOCARNITINE,C[N+](C)(C)C[C@H](O)CC(=O)[O-],1.00228,23789084
BRD-A11731480,NC(=O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C(c3ccc(CO)cc3)=C[C@H]2N(Cc2cc3c(cc2Br)OCO3)[C@@H]1C1CC1,1.007675258,23929564
BRD-K71971817,NCCNC(=O)c1nc(-c2ccc(Br)o2)no1,1.017579408,23968336
BRD-K30917364,COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1,0.73626813,24005200
ATENOLOL,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0.976655,24031907
BRD-K87276639,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccc1F)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.077594228,24076486
BRD-K44891661,Cc1ccc(CNS(=O)(=O)N(C)C)cc1,0.912210881,24094185
BRD-K64404108,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,0.997323807,24404410
BRD-K22999390,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1cccnc1,1.115392151,24425884
BRD-K81941819,Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21,0.835060105,24454071
CYCLIZINE,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.90252,24471819
BRD-K67694126,O=C(C[C@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.992305812,24486123
BRD-A85860691,CN1C(=O)[C@@]23C[C@]4([C@@]56C[C@]78SS[C@](CO)(C(=O)N7[C@@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3,0.334829517,24604067
CASANTHRANOL [cascaroside A shown],O=C1c2c(O)cc(CO)cc2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21,0.93001,24604858
BRD-K45832406,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccccc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.963296153,24699476
BRD-A36596439,NC[C@H](c1ccco1)N1CCc2ccccc2C1,0.891449285,24803856
BRD-K44004565,COCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@H](C)[C@@H](OC)CN(C)C2=O,1.042352296,24819093
BRD-K86547467,CN1CCN(C(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3C(=O)Nc3cc(Cl)cc(Cl)c3)O2)CC1,0.807037714,24850761
BRD-A85137183,C/C=C\C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1,0.899837721,25017774
BENZOIC ACID,O=C(O)c1ccccc1,0.96641,25058997
BRD-K76980120,C=CC(=O)NC(C)(C)CCN1CCOCC1,1.132442215,25371601
BRD-K84349953,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C,0.812290459,25480735
"EPHEDRINE (1R,2S) HYDROCHLORIDE",CN[C@@H](C)[C@H](O)c1ccccc1.Cl,0.968125,25680203
BRD-K33483665,CN(C)CC(=O)N[C@H]1CC[C@@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.963327609,25685023
BRD-K54675212,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],1.041761788,25713653
OFLOXACIN,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.1544,25772369
BRD-A83230984,NNC(=O)C1[C@H]2CCCC[C@@H]12,0.887117779,25799472
CARBIMAZOLE,CCOC(=O)n1ccn(C)c1=S,1.12495,25890910
CLINDAMYCIN PALMITATE HYDROCHLORIDE,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl,0.82833,25959006
BRD-K47912611,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@H](CC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C,0.775227082,26163892
BRD-K63369802,C[C@H](N)C(=O)N1CCc2ccccc2C1,1.06157023,26226154
AMINOSALICYLATE SODIUM,Nc1ccc(C(=O)[O-])c(O)c1.[Na+],0.926415,26292191
BRD-K47206496,COc1ccc(COC[C@]23N=C4SCc5ccccc5CN4[C@H](c4ccccc4O2)[C@H]3COC(=O)NCCCCCC(=O)NO)cc1,0.889819504,26384523
BRD-K87324699,CO[C@H]1O[C@H](COC(=O)NCCCCCC(=O)NO)[C@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1OC(=O)Nc1ccccc1,1.081749149,26384924
BRD-K47426806,CO[C@H](CCO)[C@H](O)c1ccc(O)c(F)c1,1.03607223,26410124
BRD-K18245465,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.931725035,26424545
BRD-K29920226,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccncc1,1.153236129,26617984
BRD-K32831741,CCOC(=O)OC[C@@H]1[C@@H]2NC(=O)N(C)[C@@]1(COC(=O)NCCCCCC(=O)NO)Oc1ccccc12,0.98115401,26995214
BRD-K34546188,CS(=O)(=O)N1CCc2ccc(N)cc2C1,1.016019953,27108269
BRD-K15217198,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.982824921,27208895
BRD-K60932633,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H](C)N(C(=O)Cc2ccccn2)C[C@@H]1C,0.998111787,27281548
NIMUSTINE HYDROCHLORIDE,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1.Cl,1.00189,27394533
BRD-K30594474,Cn1c(N)c(C(=O)c2ccco2)c(=O)n(C)c1=O,1.012906555,27439420
BRD-K13318275,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)Cc1ccc2c(c1)OCO2,1.056217359,27697380
BRD-A08081970,O=C(O)[C@H]1CCS(=O)(=O)C1,1.125041803,27780371
BRD-K95965191,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.013217693,27802654
NIZATIDINE,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0.955655,27804427
BRD-K49191121,COCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C,0.940856553,28000024
BRD-K48194564,O=C(NO)c1cccc(C(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1,1.115647871,28075976
BRD-K67339678,CSc1nc(C)cc(OCCO)n1,0.987755761,28100011
BRD-K72950013,O=C(C[C@@H]1C/C=C/C[C@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(Cl)cc1,0.892106501,28109355
BRD-K47030430,C(=N/c1nnc2nc[nH]n12)\c1ccco1,1.167849612,28164693
BRD-K76892938,CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cnccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.966697042,28190079
BRD-K37258290,NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,1.085230693,28340453
BRD-K65899067,Cc1sc(/N=C/c2ccc(Cl)c(Cl)c2)c(C#N)c1C,0.924890055,28413367
BRD-K82169028,COC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C,0.948490013,28424662
BRD-K11187931,CCCCC(=O)C1CCC(c2ccc(Cl)cc2)CC1,0.77238688,28474634
ARTENIMOL,C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4,0.877905,28589579
ABIRATERONE,C[C@]12CCC3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1CC=C2c1cccnc1,1.0402,28740771
BRD-K67084725,C=C(C)CNc1nc(-c2ccccc2)c(-c2ccccc2)s1,1.279834775,29115538
DEMECLOCYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl,0.166695,29460056
BENZOXIQUINE,O=C(Oc1cccc2cccnc12)c1ccccc1,0.735295,29464365
HAEMATOPORPHYRIN,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O,1.03788,29653259
BRD-K16724320,Cc1c(/C=N/c2ccc(C(C)C)cc2)sc2ccccc12,1.000254797,29665433
BRD-K48819369,Cn1nnc2cc(NC(=O)NCCO)ccc21,0.906308489,29708918
TRIENTINE HYDROCHLORIDE,Cl.Cl.NCCNCCNCCN,1.0849,29759321
BRD-K72135511,c1ccc(N2CCNCC2)nc1,0.989379039,29801574
BRD-K76963892,[N-]=[N+]=N,1.086730294,29987765
BRD-A77238106,O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2,1.183718771,30086059
BRD-A22687923,O=C1C[C@@H]2C(=O)NCCN2C(NC(=O)c2ccccc2)=N1,1.131142647,30091970
BRD-K11207029,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccc1F,1.075041795,30097070
BRD-K21885970,Cc1occc1C(=O)NNC(=O)C1CC1,0.887001058,30292045
BRD-K24351790,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1,0.903390326,30474634
ALTRENOGEST,C=CC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,0.902395,30481200
BRD-A05321950,Fc1ccccc1[C@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@@H]21,1.210626937,30585234
FELBINAC,O=C(O)Cc1ccc(-c2ccccc2)cc1,0.924335,30718252
BRD-K75549340,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C(=O)CN1CCOCC1,1.040331248,30719937
BRD-K73471979,CC(=O)NCCOCCOCC(=O)N[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccccc2)COC1=O,1.000637696,30796022
BRD-K24685420,Cn1c(=O)c2c(NCCO)ccnc2n(C)c1=O,0.907901301,30798741
BRD-K94157612,CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.893944298,30862643
BRD-K86062480,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl,0.94521271,30866539
"3,4-DEHYDRO-1,2-DIHYDRO-3-DESOXO-GEDUNIN",CC(=O)O[C@@H]1CC2C(C)(C)C=CC[C@]2(C)C2CC[C@@]3(C)C(c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C,0.981655,30962989
BRD-K30813859,[N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1,1.13636971,30984308
BRD-K28110027,COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@@H]2C)cc1,1.382764377,31119455
BRD-K70379342,O=C(C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1,1.04029449,31198768
GARDENIN B,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,1.00291,31241979
PARAMETHADIONE,CCC1(C)OC(=O)N(C)C1=O,0.995135,31252634
BRD-K12931872,Cc1ccc2c(CCN)c(C)n(C)c2c1,0.997139561,31375191
VALETHAMATE BROMIDE,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-],1.4435,31475358
BRD-A57900429,CN1CCc2cc3c(cc2[C@@H]1O)OCO3,1.137844667,31479298
BRD-K24676583,C#CCn1c(=O)c2c(OC)ccnc2n(C)c1=O,1.138905289,31490328
CANAVANINE,N=C(N)NOCC[C@H](N)C(=O)O,0.86354,31547746
BRD-K45619323,O=C(O)CCc1nnc2ccc(Cl)nn12,1.013755151,31809885
"1,3-DIDEACETYL-7-DEACETOXY-7-OXOKHIVORIN",CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@@]2(C)[C@@H](O)C[C@H]1O,1.2117,31923661
TOLONIUM CHLORIDE,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],1.56985,31985703
CONESSINE,C[C@H]1[C@H]2CCC3C4CC=C5C[C@@H](N(C)C)CC[C@]5(C)C4CC[C@@]32CN1C,1.17575,32047142
BRD-K38817857,Cc1c(C(=O)O)sc2[nH]cnc(=O)c12,0.911727533,32109469
BRD-K25787668,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,0.691573411,32138645
ENOXACIN,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,0.1547,32352002
TRIAMCINOLONE ACETONIDE,CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0.974225,32411606
BRD-K52116013,CC(C)CNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1,0.870687024,32445493
BRD-K67176152,Cc1noc(C)c1NC(=O)N[C@H]1C=C[C@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,1.051708435,32661360
HYPOXANTHINE,O=c1[nH]cnc2nc[nH]c12,0.92367,32743004
"QUERCETIN 5,7,3',4'-TETRAMETHYL ETHER",COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,0.92144,32753893
BRD-K59087739,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@@H]1C,0.987005646,32797506
BRD-K56769920,O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO,1.145549081,32891349
BRD-K16537936,CN(C)CC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@@H]1CO,0.983135915,32896892
BRD-K47460333,CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C,0.993093731,33219685
BRD-K95571983,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc2c(c1)OCO2,0.889038972,33267681
BRD-K60923938,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]3(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]53O)O[C@]24O)cc1OC,0.964427217,33623774
BUTYLATED HYDROXYANISOLE,COc1ccc(O)c(C(C)(C)C)c1,1.06735,33658934
BRD-K85971518,Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.942829828,33865640
DARIFENACIN HYDROBROMIDE,Br.NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,0.979215,33905076
HETEROPEUCENIN METHYL ETHER,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,0.857265,34013605
BRD-K92558285,Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1,1.024207575,34019501
BRD-K23230922,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,1.111725075,34027100
BRD-A22875291,NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1,0.981681234,34066468
BRD-K16705729,COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1,0.951141695,34083109
METACETAMOL,CC(=O)Nc1cccc(O)c1,0.868375,34096931
MOROXYDINE HYDROCHLORIDE,Cl.N=C(N)NC(=N)N1CCOCC1,1.12955,34214709
BRD-K64894320,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,1.059829428,34235917
BRD-K62306043,O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)[C@@H](CO)O1)NCCCN1CCOCC1,1.055886647,34380273
ACEFYLLINE,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,1.020025,34564053
BRD-K89234646,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)c2c(n1)CCS(=O)(=O)C2,1.128655352,34576212
BRD-K12218932,COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O,1.119225101,34686585
BRD-A56126459,COc1ccc([C@H]([C@H](Cc2ccccc2)OC(C)=O)N(C/C=C/[C@@H](OC(C)=O)c2ccccc2)[C@@H](Cc2ccccc2)C(OC)OC)cc1,1.267577295,34712632
KAEMPFEROL,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,0.95845,34735380
BRD-K77792344,NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.014009366,34777632
CISPLATIN,Cl[Pt]Cl.N.N,0.90445,35185338
HYDROQUINONE,Oc1ccc(O)cc1,0.91816,35214314
DIPYROCETYL,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,1.066125,35385801
BRD-K98826935,O=C(NCCO)c1cc2ccccc2oc1=O,0.908501407,35388968
BRD-K85678979,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NCCN4CCCCC4)CC[C@H]32)cc1,0.857770296,35483746
EPICATECHIN,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,1.05775,35486010
ALBUTEROL,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0.97101,35916771
BRD-K91061807,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1,1.155987642,35975370
BRD-K41273972,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C,0.917115463,36000406
BRD-K32885857,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)N[C@@H](COC(=O)NCCCCCC(=O)NO)CCc1oc(c(C(=O)OC)c1C(=O)OC)C(=O)N[C@H](Cc1ccccc1)Cn1cc(nn1)[C@H](Cc1ccccc1)NC(=O)N[C@@H](COC(=O)NCCCCCC(=O)NO)CC2,1.001650059,36002192
BRD-K36849234,COc1nc(=NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)[nH]1,0.935641509,36187652
SALICYLANILIDE,O=C(Nc1ccccc1)c1ccccc1O,0.162705,36222229
VALSARTAN,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,1.06635,36513507
BRD-K26202052,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CN1CCOCC1)[C@H](C)CO2,1.022449087,36515720
BRD-K45796009,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C,0.861025404,36714122
BRD-K67361080,CN(C)Cc1nc(=O)c2ccccc2[nH]1,0.879629058,37007919
LUPININE,OC[C@@H]1CCCN2CCCC[C@H]12,0.987405,37029870
BRD-K37368082,CC(=O)n1cc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21,0.993032026,37306622
BRD-K94271937,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1,0.780444049,37361662
DOXORUBICIN,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1,0.969735,37520383
BRD-K71814739,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@H]1CN(C)C(=O)c1cccnc1,1.081642328,37594305
BRD-A43076080,C[C@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@H]2O1,1.082159702,37670643
BRD-K99117621,COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C,1.181077771,37687048
BRD-K90600731,CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@@H]21,1.04497022,37693545
BRD-K93983903,Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1,0.998999874,37701149
BRD-K01197265,Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1,1.141286359,37708926
NITROFURAZONE,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,0.467415,37720163
BRD-K90375190,O=C(N1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,0.752507382,37768283
BRD-K81587840,CC(=O)N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C,1.052759129,37784540
BRD-K87361629,COC(=O)c1ccccc1N(C)S(C)(=O)=O,0.904544745,37976685
4-METHOXYCHALCONE,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,0.89147,37995730
BRD-K05856152,O=C(/C=C/c1cccc(-c2cn(CC(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)nn2)c1)NO,0.886502583,38059773
BRD-K85411847,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.125180084,38067973
BRD-K21268714,CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,0.928325079,38209926
BRD-K45490545,Cc1ccc(S(=O)(=O)c2c[nH]c(=O)[nH]2)cc1,0.946660615,38386497
BRD-K64599568,Nc1ncnc2c1ncn2CCN1CCOCC1,1.048963572,38419385
BRD-K44143521,CCCNC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(CO)cc1I,1.103659993,38471779
BRD-K95193632,C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,1.08058446,38828464
BRD-K08760804,Cc1nn(C)cc1NC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1,0.91109814,38864507
BRD-K87278956,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)NCc1ccncn1,1.219521212,39193678
BRD-K21629388,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(Cl)cc1,0.776934166,39477975
BRD-K25791914,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.981465376,39576480
BRD-K59076939,NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1,0.997563582,39825410
BRD-K46337260,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c(OC)c1,0.861739235,40027680
BRD-K85819343,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1,0.939222604,40104775
BRD-K92036763,CC(C)NC(=O)N[C@H]1CC[C@H](CCN)O[C@H]1CO,1.166088068,40180807
CARAPIN,COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,0.99171,40191677
BRD-K59827514,COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,1.016285512,40255606
EUGENOL,C=CCc1ccc(O)c(OC)c1,0.683205,40638586
FENOFIBRATE,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,0.99864,40671796
BRD-K31493979,CN(C)CC(=O)N[C@H]1CC[C@H](CCn2cc(CN(C)C)nn2)O[C@@H]1CO,0.96359205,41017767
BRD-A21131461,C[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@@H](O)[C@H](O)[C@@H]1O,0.979053768,41069098
BRD-K74524672,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.936760962,41180711
DEHYDROVARIABILIN,COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,1.0406,41189161
MEPENZOLATE BROMIDE,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-],1.09255,41233420
BRD-A48531970,N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCCC1,0.849121826,41246915
DIHYDROROTENONE,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC(C(C)C)O4,0.994225,41345491
ACECAINIDE HYDROCHLORIDE,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl,1.20859,41398678
BRD-K94956887,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO,1.059703208,41435039
BRD-K38545029,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1,0.890615496,41452017
BRD-K47247155,C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NCCOC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C,0.730678272,41529327
CHAULMOOGRIC ACID,O=C(O)CCCCCCCCCCCCC1C=CCC1,1.3499,41580020
BRD-K12547353,O=C(C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCCc1ccccc1,0.948972963,41740533
BRD-K64497770,CC(C)NC(=O)N[C@H]1CC[C@@H](CCN)O[C@H]1CO,1.051020764,42113394
BRD-K44908610,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.014968218,42156521
GEMCITABINE HYDROCHLORIDE,Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,0.845215,42167557
BRD-K47939769,CC(=C/C(=O)O)/C=C/c1ccccc1,0.900461999,42179287
NARINGENIN,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,0.986405,42416194
BRD-K16612454,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc3ncsc3c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,1.00794076,42449050
BRD-A60354157,C[C@H]1C[C@@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)C1,1.07801535,42569637
BRD-K37962444,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,0.901166081,42620944
BRD-K29667133,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3Cl)O[C@@H]1CO2,1.004655826,42699310
BRD-K77986266,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(C)(=O)=O,0.944698225,42775117
ETHYL EVERNINATE,CCOC(=O)c1c(C)cc(OC)cc1O,1.18995,43120955
BRD-K86265822,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O,1.064314006,43193999
BRD-K23080931,NC(=O)CCN1C(=O)c2ccccc2C1=O,1.05535032,43303742
MEGESTROL ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,1.1107,43576023
BRD-K02766889,COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCN(C)CC3)O[C@H]2CO)c1,0.974363522,43599183
BRD-K93635251,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O,0.928821543,43652042
BETAMETHASONE SODIUM PHOSPHATE,C[C@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+],0.936365,43690751
BEXAROTENE,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,1.04815,43735557
BRD-K80059960,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2,0.937203733,44131801
BRD-K44553043,CC(=O)NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCC[N+](C)(C)C)[C@@H](c3ccc(O)cc3)N2C1=O,1.036611401,44164694
DIFFRACTAIC ACID,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,0.90525,44284876
BRD-K09587429,C[C@@H](NC(=O)C[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,1.017227815,44311473
BRD-K09004677,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](CO)O1,1.249046694,44528555
BRD-K18558478,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.139297476,44577876
MYCOPHENOLIC ACID,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0.912275,44649404
VANILLIN,COc1cc(C=O)ccc1O,0.8458,44748513
SAPPANONE A DIMETHYL ETHER,COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O,0.956765,44789793
BRD-A46106368,C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0.998408823,44867899
BRD-A71509333,O=C(O)[C@H]1NC(=O)[C@@H]1Cc1ccccc1,1.082860602,44881794
BRD-K93845486,CCC(=O)Nc1nc(C(=O)NC)cs1,1.00645155,45391115
BRD-K99455613,O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1,1.051824127,45401471
BRD-K51847055,c1ccc(-c2ccnc(-c3cc(-c4ccccc4)ccn3)c2)cc1,1.097315573,45547532
BRD-K57719819,COc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21,1.102433977,45701816
BRD-K24440615,Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@H](CO)O2)cc1,0.973702743,45743322
BRD-K14896981,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)c1,0.960239729,45845010
BRD-K64864402,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(C)c4c(Br)cc(C)cc43)[C@H]2C)cc1,0.718383643,45875459
TETRACYCLINE HYDROCHLORIDE,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl,0.171255,45959224
CICLOPIROX OLAMINE,Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO,0.15749,46309097
BRD-K85168089,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccc1F,1.506917014,46323573
BRD-K73545881,O=C(O)CCc1nc2ccccc2[nH]c1=O,0.87532067,46390418
BRD-K71518993,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,1.158239386,46404124
BRD-K98667996,CCCN1CCCc2cc(CCN)ccc21,0.931685375,46427682
SULFACHLORPYRIDAZINE,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,0.98176,46560583
BRD-K05659115,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)N1CCOCC1,1.053512225,46707249
BRD-K53233082,O=C(N[C@H]1C=C[C@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccccn1,0.89923635,46826322
BRD-K62220055,CN(C)Cc1cn(CC[C@@H]2CC[C@H](NC(=O)Cc3cccnc3)[C@@H](CO)O2)nn1,1.071472717,46851671
BRD-K58652554,Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C,0.979451651,46865158
BRD-K66168354,COCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(OC)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C,0.974619155,46892958
BRD-K42933504,O=C(CCCCCNC(=O)OC[C@]12N=C3SCc4ccccc4CN3[C@H](c3ccccc3O1)[C@H]2COC(=O)c1ccccc1)NO,0.921424668,46905713
NALOXONE HYDROCHLORIDE,C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl,1.0801,46973746
BRD-K24383920,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,1.037098187,47008897
BRD-K30172718,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,1.026752496,47170564
BRD-K28369096,[N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)N1CCCCC1,1.151729928,47277645
BRD-K64284252,CN(C)c1nc(SCC(N)=O)nc(N(C)C)n1,0.915699764,47378578
BRD-A64290322,CC=CC[C@H](C)[C@H](O)[C@@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C,0.79199151,47475277
BRD-K83849126,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.957258039,47538055
4-HYDROXY-6-METHYLPYRAN-2-ONE,Cc1cc(O)cc(=O)o1,1.14325,47807370
CEFONICID SODIUM,O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+],1.042545,47988938
BRD-K39732687,COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1,1.026556723,48003201
BRD-K79615119,CN1CCN(C(=O)C[C@@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)Nc3ccc4c(c3)OCO4)O2)CC1,0.951490519,48182225
BRD-K19288948,Cc1ccc(C(=O)Oc2ccc(/C=N/c3cccs3)cc2)cc1,0.922216744,48205177
HELENINE,C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12,1.09275,48468758
BRD-K65478128,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(N5CCCCC5=O)cc4)c4ccccc43)[C@H]2C)cc1,0.859759696,48737330
BRD-K36074653,O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@@H]1CO)C1CCOCC1,1.025836511,48809315
BRD-K41784145,CN(C)C(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.008608296,48964878
BRD-A60591946,CC(CN)(Cc1ccccc1Cl)C(=O)O,1.014458743,49080330
BRD-K63842324,Cn1nccc1NC(=O)COCC(=O)O,0.94928661,49143362
BRD-K28145294,COCC(=O)Nc1ccc2c(c1)CC(=O)N2C,1.078924633,49186500
ARSENIC TRIOXIDE DIETHANOLAMINE SALT,NCCO.NCCO.O[AsH]O[AsH]O,1.10585,49266146
BRD-K01826526,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,0.370477091,49435992
BRD-K39088484,C[C@@H]1COC(=O)N1,1.035850133,49474939
PYRITINOL,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,1.1116,49512241
BRD-K58511747,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.974746031,49630613
NICLOSAMIDE,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,1.05815,49680616
BRD-K11851643,O=c1occ(CO)c(O)c1CN1CCCCC1,1.006937176,49791961
BRD-K49371319,CC(C)(C)c1csc(-c2ccc(-c3cccs3)s2)n1,0.974682078,49824132
BRD-K20971343,C#Cc1ccc(C(=O)NO)s1,0.870623926,49847919
BRD-K88034152,Nc1ccc2c(c1)CNCC2,0.957568704,50142784
LACITOL,OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.93834,50151379
BRD-K06210436,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O,0.662356223,50159836
BRD-K18626002,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccccc12,0.943331139,50187960
WILFORLIDE A,CC1(C)[C@@H](O)CC[C@]2(C)C3CC=C4[C@@H]5C[C@@]6(C)C[C@H](OC6=O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,0.97911,50246654
IBUPROFEN,CC(C)Cc1ccc(C(C)C(=O)O)cc1,0.983615,50359846
BRD-K90170704,COC(=O)c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1,1.030163779,50664955
METHIONINE (L),CSCC[C@H](N)C(=O)O,0.86286,50708337
BRD-K54522474,NC1(CC(=O)O)CCN(Cc2ccccc2)CC1,0.944958156,50921265
BRD-K88299200,C=CC[n+]1ccccc1/C=N/O,1.017245259,50980319
SERINE (L),N[C@@H](CO)C(=O)O,1.0536,51055148
BRD-K05959124,Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C,1.073711676,51110125
NILUTAMIDE,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,0.89527,51112026
BRD-K76724902,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2,1.027727395,51329857
BRD-K94768053,Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl,0.939972717,51405649
MEPHENESIN,Cc1ccccc1OCC(O)CO,1.06805,51500824
CEFTEZOLE,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,0.67214,51568091
BRD-A52394261,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,1.006920409,51621244
BRD-K96700333,CCCc1cc(=O)nc(SCC(N)=O)[nH]1,0.86443663,51632305
BRD-K24533701,CN1CCN(C(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3Cc3ccc4c(c3)OCO4)O2)CC1,0.857956798,51695554
BRD-K57336887,COc1ccc2c(c1)[C@@H](NCC=C(C)C)[C@H](C)[C@H]2c1ccccc1,0.928873746,51874575
BRD-K34927175,O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1.129141504,52265100
BRD-K20925873,CN(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@H]1c1cccc(OCCO)c1,1.19204368,52321578
BRD-K21012065,NS(=O)(=O)c1ncn(Cc2ccccc2)n1,0.8047468,52558542
BRD-K98822773,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1,0.743913692,52596742
BRD-K68020597,COc1oc(C(=O)NC2CCCCC2)c(-c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc2c(c1)OCCO2,1.20606115,52801348
BRD-K83623013,CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)O)O[C@@H]1CO,0.929290222,52962946
PHENIRAMINE MALEATE,CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O,0.98008,53029295
BRD-K74625806,COCCNC(=O)c1cn(C)nc1OC,1.087166284,53135410
BRD-K81121951,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1,1.052478714,53150874
BRD-K68626491,C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1,0.947797221,53200325
BRD-A06475750,CCOC(=O)[C@@H](N)Cc1ccccc1,0.982089752,53240429
LACTOBIONIC ACID,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,0.98637,53313107
BRD-K00331664,CN(CC(=O)O)S(=O)(=O)c1ccc(F)cc1,0.881081239,53475224
BRD-K96585958,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,0.934244681,53561002
BRD-K01737847,COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H]1C,1.209753003,53955073
BRD-K26738765,CCOC(=O)c1c(C)oc(N)c1C(N)=O,1.010013166,54582290
BRD-K86312916,C[C@@H]1COCS(=O)(=O)N1,1.211076855,54635363
DECAMETHONIUM BROMIDE,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],0.99518,54659231
BRD-K59442558,CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)O2,1.040895064,54681518
BRD-K37825178,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2,1.037847437,54726114
BRD-K11724909,COc1ccccc1CNC(=O)C[C@@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1,0.918861023,54778523
BRD-A01606679,CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](N)[C@@H]1O,0.990421605,54848611
BRD-K31276066,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O,0.905391071,54908507
PHENELZINE SULFATE,NNCCc1ccccc1.O=S(=O)(O)O,0.223315,54934725
PHTHALYLSULFACETAMIDE,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,0.969025,55108940
BRD-K69957116,CC(C)NC(=O)N[C@@H]1C=C[C@H](CC(=O)NCCN2CCCC2)O[C@H]1CO,0.957038882,55119077
BRD-A92924802,C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@]3(C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]3(C)[C@@H]4CC[C@H]4C5=CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]43C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O,0.912255026,55127957
PHENFORMIN HYDROCHLORIDE,Cl.N=C(N)NC(=N)NCCc1ccccc1,0.93432,55197526
RONNEL,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,0.1551,55244835
LUPEOL,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,0.961295,55332434
BRONOPOL,O=[N+]([O-])C(Br)(CO)CO,0.149415,55625421
BRD-K46010162,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2F)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O,1.024568983,55679965
BRD-K36969140,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.574504497,55680822
BRD-K84024786,O=C(CN1CCOCC1)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO,0.95545506,55690195
BRD-K43661632,CCNC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.254370767,55941293
BRD-A25516658,O=C1NC(=O)[C@@H](c2ccccc2)N1,0.890237597,55958880
BRD-K77989909,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O,0.936617584,56163219
PENTYLENETETRAZOL,C1CCc2nnnn2CC1,0.947315,56255774
BRD-K52309792,COCC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCOCC3)O[C@H](CO)[C@@H]1O2,1.097021611,56341404
KETANSERIN,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.880595,56362568
AZASERINE,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,1.031465,56455037
BRD-K53114651,Nc1nc2nn[nH]c2c(=O)[nH]1,1.015031074,56461442
BRD-K37830723,Cc1cc(OC(=O)N(C)C)cc(=O)n1C,1.032551896,56501540
4-METHYLIMIDAZOLE,Cc1c[nH]cn1,0.898165,56616750
BRD-K05239279,O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccn1,1.082496772,56635113
CLOFOCTOL,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,1.62445,56824688
LUPEOL ACETATE,C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12,0.908565,56879967
PROPRANOLOL HYDROCHLORIDE (+/-),CC(C)NCC(O)COc1cccc2ccccc12.Cl,0.67007,56908856
BRD-K49310131,N#CCN(CC#N)C(=O)c1ccco1,0.862016595,56962947
VERATRIC ACID,COc1ccc(C(=O)O)cc1OC,1.031835,57098901
BRD-K12151048,CN(C)/C=C/C(=S)c1cccs1,0.980094082,57252300
DAUNORUBICIN HYDROCHLORIDE,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl,0.56234,57294144
BRD-K72383721,COc1ccccc1CN1C(=O)c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@@H]1c1ccc(CO)cc1,0.915068119,57317669
BRD-K81597381,CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C,1.029617639,57334805
BRD-K59125435,OCCNC(=S)c1ccccc1,1.147611814,57543900
BRD-K28207830,COc1cccc2ccc(Cl)nc12,0.93172856,57727323
BRD-K17344836,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.061681414,57788626
BRD-K35444428,CC(C)(C)OC(=O)NCc1nnc(N)[nH]1,0.958028629,57876566
BRD-K87934876,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1,1.026024808,57962807
ISOSORBIDE MONONITRATE,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,0.997585,58006559
BRD-K54779566,O=c1[nH]nc(Br)c(=O)[nH]1,1.000692772,58019180
CEFACLOR,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,0.16026,58036391
FLUOROMETHOLONE,CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.87564,58215618
FLUCYTOSINE,Nc1nc(=O)[nH]cc1F,0.98714,58248513
BRD-A03877259,CC(C)(CO)NC(=S)NC[C@H]1CCCO1,1.161166096,58360158
BRD-K67923220,COc1ccc(-c2nc(-c3ccc(C)cc3C)cs2)cc1,0.984879274,58387452
BRD-K58528081,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\C,0.991605499,58454649
RITODRINE HYDROCHLORIDE,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl,1.01794,58567021
BRD-K56049801,COC(CNC1=Nc2ncccc2OC1)OC,0.945890211,58605289
BRD-K09736664,CC(=O)N1CSC[C@H]1C(=O)O,0.964277121,58663092
ACETYLCARNITINE,CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-],1.121965,58719504
BRD-K30113303,CO[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO,0.749115653,58963771
NITAZOXANIDE,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0.809575,59038974
BRD-K74871326,C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4c3CCCC4)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Oc2ccccc2)cc1,1.114212739,59151613
BRD-K46488010,CC(C)(C)[C@H]1COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1,1.067327054,59207262
BRD-K01762623,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12,1.088174997,59266136
BRD-K99471787,N#Cc1cnc2c(C(N)=O)cnn2c1N,1.04248761,59307213
BRD-K06763716,CC/C(=C\c1ccccc1)C(=O)O,1.017256759,59371962
GLUCONOLACTONE,O=C1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O,1.1615,59376861
BRD-K49137954,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCc1ccncn1,1.077800961,59570448
BRD-K86677400,O=C(O)c1cncnc1N1CCCC1,0.965829141,59712345
BRD-K37951462,C=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O,0.919775113,59732278
BRD-M27263364,CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO,0.926180097,59802045
ERGONOVINE MALEATE,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O,1.0353,59803039
BRD-A88437782,c1ccc2c([C@@H]3CCCN3)cccc2c1,0.944166104,59922533
BRD-K73442516,C[C@@H](NC(=O)C[C@@H]1CC[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,0.922656246,60363977
BRD-K94831826,CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@@H](C)N(Cc2ccccn2)C[C@@H]1C,1.04921082,60599104
VARDENAFIL HYDROCHLORIDE,CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl,1.2241,60645398
BRD-K19147816,COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1ccc3c(c1)OCO3)O2,0.850799329,60765550
BRD-K27148482,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCC2)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,0.851606102,60840846
DI-O-DEMETHYLCURCUMIN,O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1,0.9586,60914255
BRD-K74550836,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCCc1cscn1,1.087118883,60956474
BRD-K90900628,NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3,1.011316265,61021505
ALISKIREN HEMIFUMARATE,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O,0.87051,61090872
BRD-K31465431,C=CC[C@H](CC(=O)NCCO)C(=O)N[C@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,0.865339886,61237468
BRD-K69209213,COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@@H]2C)cc1,1.1094756,61394954
BRD-K78263943,COc1ccc(C(=O)NC(CO)(CO)CO)cc1OC,1.039269502,61626361
ACACETIN,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,1.21685,61873189
ERYTHROMYCIN ESTOLATE,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,0.898055,61989543
BRD-K18673820,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,0.996069233,62035291
BRD-K46017740,Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@@H]32)c1,0.909644704,62134505
BRD-K81117311,OCCNC(=S)Nc1ccccc1,1.035274079,62225653
BRD-K38165211,CCOC(=O)CC1(C)NNC(=S)NN1,0.947173726,62283756
CYCLOSERINE (L),N[C@H]1CONC1=O,0.932675,62303598
BRD-K27154831,O=C(C[C@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCCN1CCOCC1,0.93500779,62351467
BRD-K74271358,C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCO)O[C@@]12C(=O)N(Cc1cccc(N3C(=O)c4cccc5cccc3c45)c1)c1ccccc12,1.222779543,62421521
BRD-K90294313,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12,1.137803516,62438211
BRD-K81572902,O=C(N[C@@H]1CC[C@H](CC(=O)N2CCOCC2)O[C@@H]1CO)c1ccc2c(c1)OCO2,1.186383968,62471045
BRD-K40494509,COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.704759608,62529310
BRD-K75416754,COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cn(C)cn2)O1,1.115671763,62532851
BRD-K14349461,Cc1ncc(CO)c(CO)c1O,0.913100045,62625315
BRD-K20951262,C=CC[C@@H](CC(=O)NCCO)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1ccccc1,1.020279954,62910791
TENIPOSIDE,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0.561275,62995719
BRD-K53501350,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.969818485,63082614
NORETHYNODREL,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,1.0416,63171864
IVABRADINE HYDROCHLORIDE,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl,1.06312,63192977
BRD-K19008694,CC(C)(C)OC(=O)C[C@H]1CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](C(C)(C)C)COC1=O,0.859422884,63325256
BRD-K23435071,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCCCN1CCOCC1,0.899016899,63384439
BRD-K11900042,Cc1cc(=O)[nH]c(=S)[nH]1,1.156005281,63459109
BRD-K16888512,Cc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3C(F)(F)F)[C@@H]2c2ccc(CO)cc2)cc1,1.01458152,63465783
BRD-A53296528,Cc1ccc(S(=O)(=O)C[C@H](C)N2CCOCC2)c(S(=O)(=O)C[C@@H](C)N2CCOCC2)c1,1.094155056,63642475
BRD-K46161579,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCc1ccncc1,0.994102622,63961251
BRD-K55096910,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,1.128984341,64173014
BRD-K02757264,O=C(C[C@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.750141976,64203919
BRD-K74336031,O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCCN1CCCCC1,1.043341201,64225344
MEPHENYTOIN,CCC1(c2ccccc2)NC(=O)N(C)C1=O,1.2471,64340083
BRD-K09771863,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(Br)ccc2S1(=O)=O,1.0969205,64366397
BRD-A18028012,N#C[C@H](NCCO)c1ccc(F)cc1,0.929115935,64456614
BRD-K51109786,OCC1(CO)COC(COc2ccccc2)=N1,0.926084518,64490903
BRD-K47633800,[N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-],0.969639627,64596054
BRD-K00818265,CC1CCN(S(=O)(=O)c2c[nH]cn2)CC1,0.965261892,64807989
BRD-K17997527,CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C,0.98113793,64887187
DEXAMETHASONE,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,1.1306,64909518
BRD-K15682499,CC(C)OC(=O)c1nnc(N)[nH]1,0.943031039,64936494
BRD-K79479447,Cc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1,0.909194159,65077465
BRD-K97596373,CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1,0.970433434,65135515
BRD-K45522542,C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1cccc(N(C=O)c3ccccc3)c1)c1ccccc12,0.897903683,65393651
BRD-K77053168,CN(c1c[nH]c(=O)[nH]c1=O)C1CCCCC1,0.982034507,65409299
BRD-K61230716,[O-][NH2+][O-],0.872591187,65490101
BRD-K13543055,COCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc1ccccc1OC)[C@@H](C)CO2,0.916532669,65522874
PROCODAZOLE,O=C(O)CCc1nc2ccccc2[nH]1,1.23685,65693119
BRD-K68527008,CN(C)CCNC(=O)c1ccccn1,0.974121526,65900702
BRD-K72219455,COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCCCCCC1,1.047884811,65976683
BRD-K81648881,NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1,0.886672762,66011235
BRD-K72575324,O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,1.043876919,66076628
BRD-K34730807,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,0.907294859,66089511
BRD-K82224795,Cc1nc(=O)c(/C=N/O)c(O)[nH]1,0.979620829,66129632
BRD-K59018921,Cn1c(CC#N)n[nH]c1=S,1.027337394,66133465
EPIGALLOCATECHIN-3-MONOGALLATE,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,0.806685,66242233
MUNDOSERONE,COc1ccc2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O,0.94483,66260993
THIORIDAZINE HYDROCHLORIDE,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl,0.90072,66403252
BRD-K77033949,NNC(=S)NCc1ccc(F)cc1,1.062470253,66485121
BRD-K57673772,COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)c1,1.205355995,66681722
ACETYL HYMETOCHROME,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,0.894105,66727207
BRD-K91874116,COCCNC(=O)C[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](CO)O1,1.009780333,66749871
BRD-K34839838,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1,0.826738452,66750060
RIVASTIGMINE TARTRATE,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,1.091565,66840665
BRD-K23763706,C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1,1.167159599,66879184
BRD-K48922193,NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1,1.036592635,66916827
ZOMEPIRAC SODIUM,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,1.02707,66942309
BRD-K04615352,O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1,0.983496667,67043981
BRD-K69783437,COCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccccc2OC)O1,1.065722737,67133975
ETODOLAC,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1.19465,67495633
BRD-K79982586,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F,1.068747363,67581074
TANGERITIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,1.24525,67701920
SANGUINARIUM CHLORIDE,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-],0.82812,67742109
BRD-K07482874,C[C@@H](NC(=O)C[C@H]1C=C[C@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)c1ccccc1,1.114229752,67907735
BRD-K83910751,Cn1c(=O)n(C)c2cc(CN)ccc21,1.065824081,67933021
BRD-K55435766,COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5C(=O)c6cccc7cccc5c67)c4)c4ccccc43)[C@H]2C)cc1,1.454530056,68217875
BRD-K14249891,CS(=O)(=O)c1ccccc1CC(=O)O,1.011906856,68265204
BRD-K12630395,Cc1nccc2c1[nH]c1ccccc12,0.531537647,68441763
KATACINE,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,1.00302,68465646
CLOSANTEL,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,1.4091,68502508
BRD-K45270227,O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.11653238,68555377
BRD-K66437238,CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1cccs1)O2,1.037071509,68564029
FURALTADONE,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,0.96914,68580200
BRD-K01045229,COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(-c4ccccc4OC)nn3)O[C@H]2CO)c1,0.871698205,68707831
BRD-K94919853,Cc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1,1.002010149,68713918
BRD-K99499260,O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1,1.22250477,68794692
BRD-K78130762,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,1.017378766,68840667
BRD-K30649892,COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,1.208951731,68927846
BRD-K19442443,CS(=O)(=O)CS(=O)(=O)C1=C(N2CCOCC2)C2CCN1CC2,1.017262185,69081666
BRD-K13781734,COc1ccc(C#Cc2ccc3c(c2)O[C@H](CN(C)S(=O)(=O)c2ccccc2F)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,1.115370664,69187384
BRD-K34459736,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@H]1C,1.015564708,69192048
BRD-K25417311,Nc1ccc(-n2cnnn2)cc1,0.948465556,69361426
BRD-K20940862,C=CCN(C#N)c1nc(N(C)C)nc(N(C)C)n1,0.84692113,69431574
BRD-K70561408,Cc1cc(C)nc(N2CC(=O)NC2=N)n1,0.994635148,69509347
LORNOXICAM,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,1.1052,69845013
SINENSETIN,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,0.939755,69886937
BRD-K89759039,CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N,0.958961417,70272751
BRD-K30561618,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,0.952493849,70473391
BRD-K64930843,NC(=O)CSc1nnnn1-c1ccccc1,0.96540467,70591347
BRD-K17969806,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)C2CC2)O1)NCc1ccncc1,1.10646837,70613491
JAMAICIN,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)CC4)OCO2,0.851525,70615483
LINEZOLID,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.533275,70621966
ACAMPROSATE CALCIUM,CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2],1.13355,70624773
BRD-K20330624,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ncc(C#CCN(C)C)cc2C1=O,1.11982127,70713384
BRD-K09275277,Nc1ncnc2nc(N3CCCCC3)[nH]c12,1.111662116,70873371
BRD-K55395125,Cc1ccc(S[C@]2(C(=O)O)CC(=O)N(Cc3ccccc3Cl)[C@@H]2c2ccc(CO)cc2I)cc1,1.032045592,71106396
ISOPEONOL,COc1cc(O)ccc1C(C)=O,0.934425,71182075
ROPINIROLE HYDROCHLORIDE,CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl,1.040685,71316659
ANISINDIONE,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,1.04145,71353774
BRD-K09156086,COc1ccccc1CNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1,0.827612659,71415039
NOVOBIOCIN SODIUM,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+],0.14289,71462019
BRD-K06714535,COc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)CC[C@@H]32)cc1,0.925958961,71687619
BRD-K95378125,CO[C@@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)C2CCCCC2)C[C@@H]1C,0.982157449,71951433
BRD-K32048092,CCC(=O)O,1.065776732,72083616
BRD-K17237409,Cn1cnc(CCNC(=O)C[C@H]2CC[C@@H]3[C@H](COC[C@@H](O)CN3C(=O)C3CC3)O2)c1,0.857177038,72093232
BRD-K56974578,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1,0.953061195,72140715
BRD-K08631162,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1,1.101035957,72166610
BRD-K29548095,O=C(O)C[C@@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1,0.910674529,72302040
BRD-K67929050,COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,0.92679613,72433933
BRD-K30311018,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCc1cccc(F)c1,0.903742234,72486528
BRD-K28856244,O=C(c1ccc(Cl)cc1)c1coc2c1cc(O)c1ccccc12,1.210936632,72543658
QUINACRINE HYDROCHLORIDE,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl,1.02883,72634172
BRD-A26837514,Cc1ccc(S[C@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1,1.061888099,72663508
BRD-A85917098,C[C@@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O,1.116548073,72838825
HAEMATOMMIC ACID,Cc1cc(O)c(C=O)c(O)c1C(=O)O,1.05285,73356321
BRD-K67436753,CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H](C)N(C(=O)CN2CCOCC2)C[C@@H]1C,0.992167954,73463842
AVOCADYNE,C#CCCCCCCCCCCCC(O)CC(O)CO,0.83914,73470920
BRD-K28267568,Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCC3CC3)O[C@H]2CO)c1,0.970312656,73595035
BRD-K04628654,CCCNC(=O)N[C@@H]1C=C[C@@H](CC(=O)N2CCN(C)CC2)O[C@@H]1CO,0.888956402,73676337
BRD-A70747987,CO[C@@H](C)n1cc(Br)c(=O)[nH]c1=O,1.031476876,73795039
BRD-K99379752,CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1,0.977257889,74066173
PREGNENOLONE,CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C,0.99301,74186843
PHENOXYBENZAMINE HYDROCHLORIDE,CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl,0.92705,74211684
BRD-K30078449,COc1ccc(OC)c(S(=O)(=O)NCCO)c1,1.019088979,74256958
BRD-K68283591,O=C1CN(c2ccccc2)C=NN1,0.891751549,74503438
BRD-K83960633,CS(=O)(=O)NCCc1ccccc1,1.035921469,74547441
BRD-K52311799,CC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O,0.667948344,74708964
TRANILAST,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,1.08247,74747668
BRD-K46858132,COC(=O)CC1(N)CCCCC1,0.997926154,74774310
HEXYLRESORCINOL,CCCCCCc1ccc(O)cc1O,0.499795,75038017
BRD-K91996209,COCC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C,0.763485366,75088155
ELTROMBOPAG,CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O,1.2847,75579409
BRD-K60841303,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2ccccc2-c2ccccc2C1=O,1.02793135,75773427
ETHAMBUTOL HYDROCHLORIDE,CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl,1.12065,75876263
XANTHOXYLIN,COc1cc(O)c(C(C)=O)c(OC)c1,1.1256,75879567
BUTACAINE SULFATE,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1.O=S(=O)(O)O,0.859895,75997482
D-(+)-MALTOSE,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1.021735,76010512
BRD-K56979010,C=CCN(Cc1ccccc1)C(=O)[C@@H]1N(c2cccc(Cl)c2CO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3C=C[C@@]21O3,0.934147656,76072237
BRD-K32146232,COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)CN3CCOCC3)O[C@H]2CO)cc1,1.016146996,76182671
BRD-A22686813,NC(=O)[C@H]1Cc2ccccc2N1,1.078810542,76345552
BRD-K38007117,CC(C)(C)OC(=O)N1CC(=O)C1,1.040137928,76379195
MEDROXYPROGESTERONE ACETATE,CC(=O)O[C@]1(C(C)=O)CCC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,1.0705,76517596
BRD-K86631750,CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(Cc1ccccn1)[C@H](C)CO2,1.064580661,76537049
BRD-K20768304,COC(=O)Nc1c(C)cc(C)cc1C,1.032088904,76711101
CEPHRADINE,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)C2SC1,0.915215,76712333
BRD-K29991181,CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)CN2CCOCC2)C[C@H]1C,0.979267402,76827815
BRD-K68470956,Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1,0.969236953,77244447
BRD-K11900476,Nc1ccc(-n2cccc2)cc1Cl,0.947845444,77369098
BRD-K84741832,CCNC(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@H](CO)O1,1.166720563,77388702
BRD-A16808845,CN(CP(=O)(O)CN1CCOCC1)S(C)(=O)=O,0.974603862,77533578
BRD-K59510183,CCCOc1ccnc2c1c(=O)n(C)c(=O)n2C,0.924234021,77533604
BRD-K27322529,CC(C)NC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C,0.807758543,77584950
ENTACAPONE,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,0.884125,77687447
BRD-K90902537,CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1,0.881597475,77830569
EPINASTINE HYDROCHLORIDE,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12,0.93532,77903997
BRD-K79658624,Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1,0.832181125,77969997
CELASTROL,CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]21C,0.86934,78009374
BRD-K65240553,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccccc2)O1)NCCCN1CCOCC1,0.87488854,78068555
BRD-K54173847,O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccncn1,0.998652303,78176883
TRIPTOLIDE,CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O,0.982315,78179867
BRD-K32037893,O=C(N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)C1CCOCC1,1.02227907,78509457
ZANAMIVIR,CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,0.909395,78589849
BRD-K43606010,Cc1cc(NC(=O)[C@@H]2CCCN2)no1,0.993050244,78976360
BRD-K51106740,CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccc(F)c1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O,0.921921081,79047001
BRD-K42390780,c1ccc(-c2nn(-c3ccccc3)c3c2cnc2ccccc23)cc1,1.053744166,79142652
BRD-A73617077,CC/N=C1\S[C@@H](CC(=O)NC)C(=O)N1CC,1.087217389,79659586
BRD-K41477194,CCC(=O)N(C)C[C@@H]1Oc2ncc(C#C[C@H](C)O)cc2C(=O)N([C@H](C)CO)C[C@H]1C,0.999759368,79668544
BRD-K54529596,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,1.026414188,79790054
BRD-K07758594,NS(=O)(=O)Cc1ccccc1F,0.890781892,79838563
BRD-K55862334,O=C(CCCCC(=O)N/N=C/c1cc(I)cc(I)c1O)NO,0.58454976,79896082
BRD-K09583376,O=C(NO)c1ccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1,0.942557329,79958932
BRD-K41376210,CCCNC(=O)N(C)c1nncnc1C(=O)NC,1.082375867,80038429
BRD-K49178862,COC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-],1.175397987,80158803
BRD-K59755197,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@H](CO)[C@@H]2O3)cc1,1.267542092,80285935
BRD-K67453268,NCC[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1,1.107176931,80356089
BRD-K11149232,O=C(NO)c1ccc(C(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,1.10937685,80373542
ACTINOQUINOL SODIUM,CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+],0.96433,80657953
BRD-A31163095,O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCN(c3ncccn3)CC1)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccccc1OCCO,1.190175939,80896752
3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN,CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C,0.94485,80899107
BRD-K02669775,COc1cc2ccnc(CCCN)c2cc1OC,0.987478719,80918276
BRD-K27347421,CN1CCN(C(=O)C[C@H]2CC[C@H](NC(=O)Cc3ccccn3)[C@@H](CO)O2)CC1,0.95133929,81013647
BRD-K94395599,CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C,1.159224088,81072030
GRAMINE,CN(C)Cc1c[nH]c2ccccc12,1.05038,81233008
BRD-K49129613,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](CO)O1)N1CCC(Cc2ccccc2)CC1,0.683656891,81350598
BRD-K92896669,O=c1[nH]c2ccccc2n2cnnc12,1.038429884,81386670
BRD-K68323967,C[C@H](NC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1,1.149119855,81708194
BRD-K98456295,Cn1cc([C@@]23C[C@]2(C)COC3=O)cn1,1.194560482,81842197
BRD-K59560712,Cc1cc(C)n(CCC(=O)O)n1,0.91215717,81842857
BRD-K10546457,COc1ccc(Cn2cc[nH]c(=O)c2=O)cc1,1.054139158,81979032
BRD-K47492555,c1ccc(-c2nc3ccccc3o2)cc1,1.009169556,82011820
BRD-K55498981,CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,0.872360295,82145334
BRD-K21997380,C[C@H](NC(=O)C[C@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)c1ccccc1,0.814621863,82234735
BRD-K06252872,C=CCNC1=NS(=O)(=O)c2ccccc21,0.976291799,82235377
BRD-K87340398,O=C(Cc1ccncc1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@H]1O2,0.953646056,82341174
BRD-K71264152,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2,1.061188905,82357660
BRD-K77387485,NCC1CCC(C(=O)O)CC1,0.940060555,82578261
BRD-K34411947,CN([NH2+][O-])C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O,1.011946891,82715685
BRD-K82083860,C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1,0.963540857,82738101
BRD-K14211658,C[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CC=CC[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1,0.77793347,82810334
SOLASODINE,C[C@H]1C2[C@H](C[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CN2,1.068,82843971
DOCETAXEL,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C.O.O.O,1.29165,82936603
TACRINE HYDROCHLORIDE,Cl.Nc1c2c(nc3ccccc13)CCCC2,0.76032,83013774
BRD-K43714262,CN(C)C(=O)C[C@@H]1CC[C@H](NC(=O)C2CCOCC2)[C@@H](CO)O1,0.988573681,83069141
BRD-K89167267,Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4CCC4)CC[C@H]32)c1,1.07699074,83130162
BRD-K60248121,O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@H]1CC(=O)N(CCO)Cc1ccccc1,1.249868345,83143016
BRD-A34245668,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O,1.009777555,83331655
BERBERINE CHLORIDE,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-],0.94344,83386829
BRD-K12072424,O=[N+]([O-])c1ccc(/C=C/CN(C/C=C/c2ccc([N+](=O)[O-])cc2)CCNS(=O)(=O)c2cccc3cnccc23)cc1,0.842143218,83530996
BRD-K19248680,CCOC(=O)CNc1nnc(N)[nH]1,1.173349156,83547214
BARBITAL,CCC1(CC)C(=O)NC(=O)NC1=O,0.916715,83611884
BRD-K73379065,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)C,0.896692952,83982043
BRD-K28105726,O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc2c(c1)OCO2,1.043525982,84112589
ANASTROZOLE,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,0.91931,84192884
BRD-A05919751,NC[C@H](c1ccncc1)c1ccc[nH]1,0.90767951,84303041
BRD-K59990876,CN(C)CCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@@H]1c1cccc(OCCO)c1,1.026996385,84330805
BRD-K63415793,O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.111443281,84420781
BRD-K46029519,C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3cccc(OCCO)c3)N2C1=O,0.925706717,84542438
TRIMETHOPRIM,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.15755,84632098
BRD-K20248119,CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2OC[C@H](C)N(C(=O)NC(C)C)C[C@H]1C,0.922620682,84772460
BRD-K96758818,C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,0.966734,84787275
BRD-K80653365,C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O,0.904088966,85122963
BRD-K18102428,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1-c1c([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,0.830191294,85123708
BRD-K08948558,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1ccc(-c2ccccc2)cc1,0.997114441,85150850
BRD-K46685880,NC(=O)NCC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)Nc2nc3ccccc3s2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1OCCO,0.962845377,85454270
BRD-K56902649,C=CCN1C(=O)[C@@]2(O[C@@H](CCO)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(N3C(=O)c4cccc5cccc3c45)ccc21,1.216451899,85537105
CAFFEINE,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0.94022,85860394
WARFARIN,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1.1296,85950594
ACEDAPSONE,CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1,1.120475,86123539
BRD-A66661696,COC(=O)[C@H]1CNCCN1c1ccccc1,1.142824144,86493908
BRD-K01651303,CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@H](CO)O2)CC1,0.811831887,86532270
BRD-K62229896,O=C(C[C@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1,1.049950175,86574339
BRD-K95242391,CSc1nn(C)c2cnn(C)c(=O)c12,1.054543324,86632069
BRD-K59330510,O=C(CN1CCOCC1)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1,1.106161775,86741785
COTARNINE CHLORIDE,COc1c2c(cc3c1OCO3)CC[N+](C)=C2.[Cl-],1.11285,86812665
QUERCITRIN,CC1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,0.891315,86871343
BRD-A58026747,Cc1nnc(Nc2cccc([C@H]3CCCN(C(=O)CN)C3)n2)s1,0.863203753,86915838
BRD-K59515046,CN1CCC[C@H]1CO,0.869789637,86952780
BRD-K22127577,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,0.294522477,86970951
BRD-K11674985,Nc1nonc1C(=O)NCc1ccco1,0.848548839,86989596
TIOCONAZOLE,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,0.84515,87171484
BRD-K42310402,c1cc(-c2nn[nH]n2)ccc1OCc1nn[nH]n1,0.852836928,87270917
BRD-K39017644,O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1,1.189776349,87312132
BRD-K59057282,CC(C)n1c(=S)[nH]c2ccccc21,0.96870537,87467168
BRD-K21307471,O=C(C[C@@H]1CC=CCCC(=O)OC[C@H](Cc2c[nH]c3ccccc23)NC1=O)N[C@H](CO)Cc1ccccc1,0.870687054,87714498
FENOLDOPAM MESYLATE,CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,1.03299,87741486
BLEOMYCIN (bleomycin B2 shown),CC[C@@H]1OC(OC(c2c[nH]cn2)C(NC(=O)c2nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c2C)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc2nc(-c3nc(C(=O)NCCCCNC(=N)N)cs3)cs2)C(C)O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)[C@@H](C)[C@@H]1C.O=S(=O)(O)O.O=S(=O)(O)O,0.166515,87824117
BRD-K70427277,N=C(N)Nc1nc(=O)c2ccccc2[nH]1,0.941344399,87852916
BRD-A97467910,OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,0.964907698,87859104
GLIQUIDONE,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,1.11415,87880235
BRD-K66970035,Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1,0.793635518,87981542
BRD-K65399214,C/C=C/c1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O,0.953564666,87997165
BRD-K37908742,CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3,0.124505685,88256196
BRD-K88291930,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,1.038007701,88604252
OCTODRINE,CC(C)CCCC(C)N,1.00396,88730849
XANTHYLETIN,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,0.963775,88733285
BRD-K58661506,C=C(C)c1c2c(c(Cl)c3ccccc13)C[N+](CC)(CC)C2,0.994146678,88737301
BRD-K60714814,O=C(c1ccccc1)N1Cc2ccccc2[C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccccc2)C1=O,0.985289004,88927825
PERPHENAZINE,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.803975,89120587
BRAZILIN,Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,1.2612,89264815
BRD-K54836627,CCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C,0.959761691,89340135
MATRINE,O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34,0.95498,89357070
BRD-K53291151,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2O[C@@H]1CN(C)C(=O)Cc1ccccn1,1.004325126,89368445
PIRIBEDIL HYDROCHLORIDE,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0.88897,89467422
CEFUROXIME AXETIL,CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,0.99698,89802333
BRD-K48175069,Cc1ccc(Oc2nnc(-c3cccs3)c3ccccc23)cc1,1.047699206,89802642
BRD-K07017652,[N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1,1.111541231,89803466
BRD-K79219702,CCNc1nc2nonc2nc1NCC,1.070920782,89879775
7-HYDROXYFLAVONE,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,1.06195,89935338
BRD-A11620549,Nn1c([C@@H](O)c2ccccc2)n[nH]c1=S,0.951755347,89997722
DICLOXACILLIN SODIUM,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.072025,90002084
BRD-K70973098,COCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)COC)ccc3O[C@H]2[C@@H](CO)O1,1.053994223,90022613
BRD-K84723303,COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@@H]2CO)cc1,0.992739343,90223257
GLAFENINE,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,0.931505,90308719
BRD-K34291222,Nc1ncnc2nc(N3CCOCC3)ncc12,0.952171498,90328024
BRD-K39702739,COc1cccc(NC(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NCc4ccccc4F)CC[C@@H]32)c1,0.9684245,90372882
BRD-K45583961,c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1,0.892584659,90419097
BRD-K44029733,Cc1ccc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@@H]32)cc1,0.961140548,90444740
BRD-K15434743,CCn1nnc(NC(=O)Cc2ccccc2)n1,0.983159343,90557578
BRD-K00262667,O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)NCc1ccc(Cl)c(Cl)c1,0.949121342,90636312
BRD-K77080745,CCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC,1.06174194,90677831
QUINIDINE GLUCONATE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,0.94358,90816150
BRD-K16423570,COc1ccccc1CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1,0.938710467,90823112
ACARBOSE,C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,0.96051,91372054
BRD-K45577860,O=C(N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO)C1CC1,1.049958185,91388050
BRD-K08317561,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)C(=O)Nc1ccccc1,0.815553495,91473107
BRD-K50106778,COC[C@H]1CNN1C(=O)Nc1c(C)noc1C,0.997971994,91549585
BRD-K82063285,CN(C)C(=O)N1CCNCC1,1.05994724,91708896
D-(-)-FRUCTOSE ,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O,1.0968,91747862
INOSITOL,O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,0.97971,91786207
BRD-A56391917,COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O,1.087996949,91828853
BRD-K50246663,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1,0.745629388,91881348
EUPARIN,C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,1.16515,91916710
BRD-K79345052,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1,1.091811881,92085590
METHICILLIN SODIUM,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12.[Na+],1.1271,92312435
BRD-K33526098,O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1,0.900360209,92365284
LOSARTAN,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.98616,92858096
NEVIRAPINE,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.303,93424520
BRD-K37993183,O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1,1.01387304,93473075
BRD-K97686074,C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1,0.991725614,93634014
BRD-K85485146,N#C/C(=N\O)C(=O)c1ccco1,0.965690095,93655749
ROLIPRAM,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,1.01245,93722697
BRD-K39966487,CC(=O)Nc1c(O)[nH]c(SCC(=O)N2CCOCC2)nc1=O,1.076617661,93811043
SALIDROSIDE,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,0.835265,93908974
BRD-K27641919,O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)NCc1ccncn1,1.174623555,94062051
BRD-K23677407,Cc1ccn2c(=O)c(C(=O)O)cnc2c1,1.055337017,94278410
METOLAZONE,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1.12572,94322130
CEDRELONE,CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,1.27125,94414319
BRD-K52184420,O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1,1.169014668,94475860
ONONETIN,COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,0.913405,94645383
PASINIAZID,NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1,0.962595,94957125
DANAZOL,C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@]4(C)C3CC[C@@]21C,1.11905,95280717
BRD-K72355130,Cc1cccc(N(CC(=O)O)CC(=O)O)c1,1.026094659,95280850
BRD-A22128695,CC[C@@]1(C)OC(=O)N(C)C1=O,0.965761842,95424427
CYCLOHEXIMIDE,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,0.93754,95433626
BRD-K22383829,CN(C)CCCNC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1,0.997944414,95494681
BRD-K01229531,COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3)[C@H](c3ccccc3OCCO)N3[C@H](c4ccccc4)[C@H](c4ccccc4)OC(=O)[C@H]3[C@@H]2C(=O)N2CCN(c3ncccn3)CC2)cc1,1.031591926,95573353
BRD-K45568341,C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccc(F)cc1,1.30708762,95599554
SACCHARIN,O=C1NS(=O)(=O)c2ccccc21,1.05085,95838380
BACLOFEN HYDROCHLORIDE (+/-),Cl.NCC(CC(=O)O)c1ccc(Cl)cc1,1.2292,96055930
BRD-K88357881,COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2,1.074405818,96356838
GALANGIN TRIMETHYL ETHER,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,0.918275,96375978
PERGOLIDE MESYLATE,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)CC21.CS(=O)(=O)O,1.29415,96608754
BRD-K00827857,Nc1nc(-c2ccccc2)cc[n+]1[O-],1.121942767,96705673
LUMEFANTRINE,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1,1.2751,96711135
BRD-K86307448,O=c1nc[nH]c2n[nH]cc12,1.052549177,96742842
BRD-K36899490,CC(C)(CN)CNc1ccc([N+](=O)[O-])c2cccnc12,0.955479764,96751723
BRD-K70189337,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CCCO)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12,0.988978043,96844953
ADAPALENE,COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,0.863925,96861498
BRD-K54431311,NCC[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1,1.20973051,96890034
BRD-K89838866,Cn1cnc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)c1,0.840456406,96976513
BRD-K77793424,CCC(=O)Nc1ccc(C)cc1C,0.98208188,96979219
BRD-K20493618,CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCN(C)C)[C@H](c3ccc(O)cc3)N2C1=O,1.01190761,97024478
BRD-A52753282,CC(N)(Cc1ccc2c(c1)OCO2)C(=O)O,1.021251177,97163069
PREDNISOLONE,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)CO,1.00199,97179283
KASUGAMYCIN HYDROCHLORIDE,C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O.Cl,0.66186,97233564
BRD-K78156634,COCC(=O)OCn1nnc2ccccc2c1=O,0.89341908,97491715
BRD-K32870403,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO,1.038171271,97560363
RAFOXANIDE,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,1.4094,97672016
BRD-K24908613,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NC1Cc2ccccc2C1,1.008255309,97743729
BRD-K99508742,C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C,1.15909909,97889955
BRD-K74987780,O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NCc1cccc(F)c1,0.92580331,97942480
TUBOCURARINE CHLORIDE PENTAHYDRATE,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-],1.1363,97946538
CEAROIN 3-METHYL ETHER,COc1cccc(C(=O)c2ccccc2)c1,0.99687,97962227
BRD-K12479538,O=C1NCC2(CNC2)O1,0.973832589,98047145
BRD-A97068684,CSC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21,0.930951865,98096937
BRD-K32245235,NNC(=O)c1ccc(CN2CCCCC2)o1,1.023039276,98136059
BRD-K82387512,CCNC(=O)C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1,1.053964216,98140319
BRD-K43863642,C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(-c3cncnc3)ccc2S1(=O)=O,1.001557453,98142881
BRD-A21268821,Cc1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1,1.102834738,98214241
BRD-K57812862,Cn1c(=O)[nH]c2nc[nH]c2c1=O,1.038122775,98385148
BRD-K46394939,COc1nn(C)cc1-c1n[nH]c(=S)n1C,0.979086199,98396898
BRD-K61861274,O=C1CO[C@@H](c2ccccc2)CN1,0.980526062,98450741
BRD-K17241119,NCCN1CCN(c2ccc(F)cc2)CC1,1.025071411,98529723
BRD-K09119156,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1,0.927764592,98565479
BRD-K75693278,O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccncc1,0.949923445,98600197
BRD-K04135474,O=C(N[C@H]1CC[C@@H](CC(=O)N2CCOCC2)O[C@H]1CO)c1ccc2c(c1)OCO2,0.952340926,98605079
BRD-K80667451,NCC[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1,0.915553074,98676848
BRD-K26805099,Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(C)C)cc1,0.977001135,98691915
BRD-K45419214,O=S(=O)(NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1,0.983830489,98706694
XYLOSE,O=C[C@H](O)[C@@H](O)[C@H](O)CO,1.2063,98809181
DIACERIN,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,0.930215,98893696
BRD-K66628829,COc1ccc(CNC(=O)C[C@H]2C[C@@H]3c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)cc1,0.98163955,98922785
BRD-K86986466,C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cncnc3)cnc2O[C@@H]1CN(C)C(=O)CN1CCOCC1,1.08932533,98945998
THEOBROMINE,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.908285,99244534
BRD-K32931486,COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1,1.021703321,99370672
BRD-K56762085,Cn1cc(C(=O)Nc2nn[nH]n2)c2ccccc21,0.957108958,99566714
BRD-K16116293,COC(=O)c1c2oc(c1C(=O)OC)C(=O)N[C@@H](Cc1ccccc1)Cn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CO)CC2,1.073788107,99569792
BRD-A71731641,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,1.093432692,99580563
SPERMINE,NCCCNCCCCNCCCN,0.88508,99605331
BRD-K38453291,O=S(=O)(NCCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12,0.980293354,99776738
BRD-K80123852,C[C@H](O)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O,0.89464569,99837059
BRD-K37912617,O=C(CN1CCOCC1)NCC[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1,0.95165075,99935182