Datasets:
jarod0411
/
covid_linker

Dataset card Viewer Files Community
1
DockingScore
float64
6
12.2
smiles
stringlengths
23
93
scaffold_smiles
stringlengths
7
93
selfies
stringlengths
81
361
scaffold_selfies
stringlengths
31
343
sa
float64
1.31
7.01
norm_sa
float64
0
1
sol
float64
-2.95
5.28
norm_sol
float64
0
0.91
qed
float64
0.17
0.94
dock
float64
6
12.2
norm_dock
float64
0
0.78
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
80
overlap_p2
stringlengths
0
76
seperate_p1
stringlengths
0
47
seperate_p2
stringlengths
0
55
6.613799
COc1cc(C(C)=O)cc([N+](=O)[O-])c1[O-]
c1ccccc1
[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.758827
0.640335
0.8796
0.367606
0.419068
6.613799
0.076725
[ -1, -1 ]
[ 4, 9 ]
COc1cccc([N+](=O)[O-])c1[O-]
COc1cc(C(C)=O)ccc1[O-]
CC=O
O=[NH+][O-]
10.111561
C[N@@H+](Cc1ccccc1OCC[NH+]1CCOCC1)C1CCCCC1
c1ccc(OCC[NH+]2CCOCC2)c(C[NH2+]C2CCCCC2)c1
[C][N@@H1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][N][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Branch1][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1]
4.737422
0.075022
0.3279
0.300034
0.751917
10.111561
0.513945
[ 1, 8 ]
[ 1, 11 ]
Cc1ccccc1OCC[NH+]1CCOCC1
CCOc1ccccc1C[N@H+](C)C1CCCCC1
C[NH2+]C1CCCCC1
C1COCC[NH2+]1
9.40783
Cc1ccc(CS(=O)(=O)N[C@H](c2ccccn2)[C@H]2C[C@@H](O)C2)cc1
O=S(=O)(Cc1ccccc1)N[C@H](c1ccccn1)C1CCC1
[C][C][=C][C][=C][Branch2][Ring1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2]
2.932046
0.590844
2.32162
0.544222
0.841219
9.40783
0.425979
[ 4, 10 ]
[ 5, 16 ]
O=[SH](=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1
Cc1ccc(CS(=O)(=O)NCc2ccccn2)cc1
Cc1ccc(C)cc1
OC1CCC1
7.867278
C[C@@H]1c2ccsc2CCN1CCS(=O)(=O)c1ccc(Br)cc1
O=S(=O)(CCN1CCc2sccc2C1)c1ccccc1
[C][C@@H1][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][S][C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.853153
0.613385
3.9036
0.737981
0.781324
7.867278
0.23341
[ -1, -1 ]
[ 9, 14 ]
CCS(=O)(=O)c1ccc(Br)cc1
C[C@@H]1c2ccsc2CCN1CC[SH](=O)=O
C[C@H]1NCCc2sccc21
Brc1ccccc1
6.606985
Cc1nonc1CC(=O)N1CCC(CNC(=O)c2csc(C(C)C)n2)CC1
O=C(NCC1CCN(C(=O)Cc2cnon2)CC1)c1cscn1
[C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][C]
[O][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=N][O][N][=Ring1][Branch1][C][C][Ring1][=C][C][=C][S][C][=N][Ring1][Branch1]
2.681366
0.662467
2.16902
0.525532
0.80975
6.606985
0.075873
[ 8, 16 ]
[ 8, 16 ]
CC(C)c1nc(C(=O)NCC2CCNCC2)cs1
Cc1nonc1CC(=O)N1CCC(CNC=O)CC1
Cc1nonc1CC=O
CC(C)c1nccs1
10.524355
O=C([C@@H]1CCCO1)N1C[C@H](c2cccc(F)c2)[C@@H]2[NH2+]CCCCC[C@@H]21
O=C([C@@H]1CCCO1)N1C[C@H](c2ccccc2)[C@@H]2[NH2+]CCCCC[C@@H]21
[O][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][NH2+1][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring2][Ring1][C]
[O][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][NH2+1][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring1][P]
4.365976
0.18115
1.8051
0.48096
0.886822
10.524355
0.565544
[ 6, 9 ]
[ 6, 9 ]
Fc1cccc([C@H]2CN[C@H]3CCCCC[NH2+][C@H]32)c1
O=C([C@@H]1CCCO1)N1CC[C@@H]2[NH2+]CCCCC[C@@H]21
O=C[C@@H]1CCCO1
Fc1ccccc1
7.220045
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1
O=C(N[C@H](c1ccccc1)C1CC1)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N]
[O][=C][Branch2][Ring1][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
2.634976
0.675721
4.2108
0.775606
0.609049
7.220045
0.152506
[ 9, 15 ]
[ 6, 15 ]
O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)C1CCN([SH](=O)=O)CC1
CC(=O)c1ccc(S(=O)(=O)N2CCC(C=O)CC2)cc1
CC(=O)c1ccccc1
N[C@H](c1ccc(Cl)cc1)C1CC1
8.066296
O=C([O-])COc1ccc(S(=O)(=O)N2CCC(n3ccnc3)CC2)cc1Cl
O=S(=O)(c1ccccc1)N1CCC(n2ccnc2)CC1
[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][O]
2.784224
0.633079
0.691
0.344506
0.708585
8.066296
0.258287
[ -1, -1 ]
[ 4, 11 ]
O=S(=O)(c1cccc(Cl)c1)N1CCC(n2ccnc2)CC1
O=C([O-])COc1ccc([SH](=O)=O)cc1Cl
O=C([O-])CO
c1cn(C2CCNCC2)cn1
9.205479
O=C1/C(=C/c2cccc(O)c2)CCC/C1=C(\[O-])C(F)(F)F
C=C1CCC/C(=C\c2ccccc2)C1=O
[O][=C][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][/C][Ring1][=C][=C][Branch1][C][\O-1][C][Branch1][C][F][Branch1][C][F][F]
[C][=C][C][C][C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O]
3.094027
0.544564
2.7053
0.591215
0.640182
9.205479
0.400685
[ 3, 14 ]
[ 2, 14 ]
O=C1CCCC/C1=C(\[O-])C(F)(F)F
O=C1CCCC/C1=C\c1cccc(O)c1
Cc1cccc(O)c1
[O-]CC(F)(F)F
11.304973
Cc1nc(CNC(=O)[C@@H]2CCCC[N@H+]2Cc2ccc(F)cc2)oc1C
O=C(NCc1ncco1)[C@@H]1CCCC[N@H+]1Cc1ccccc1
[C][C][N][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N@H1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring2][Ring1][#Branch1][C]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][O][Ring1][Branch1][C@@H1][C][C][C][C][N@H1+1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.180101
0.234257
1.68434
0.466169
0.86608
11.304973
0.663122
[ 3, 14 ]
[ 7, 13 ]
Fc1ccc(C[NH+]2CCCCC2)cc1
Cc1nc(CNC(=O)[C@@H]2CCCC[NH2+]2)oc1C
Cc1nc(CNC=O)oc1C
Cc1ccc(F)cc1
6.553604
COc1ccc([C@H]2NC(=O)C(=O)/C2=C(/[O-])c2ccc(C)cc2)cc1OC
O=C1N[C@H](c2ccccc2)C(=Cc2ccccc2)C1=O
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C@H1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][Ring1][#Branch1][=C][Branch1][C][/O-1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][O][C]
[O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
3.042358
0.559326
1.52382
0.446509
0.5121
6.553604
0.0692
[ 5, 14 ]
[ 5, 12 ]
Cc1ccc(/C([O-])=C2/CNC(=O)C2=O)cc1
COc1ccc([C@@H]2CC(=O)C(=O)N2)cc1OC
COc1ccccc1OC
Cc1ccc(C[O-])cc1
7.941282
Cc1cccc(NC(=O)c2ccccc2)c1Br
O=C(Nc1ccccc1)c1ccccc1
[C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][Br]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.672616
0.950681
4.00982
0.750991
0.889216
7.941282
0.24266
[ -1, -1 ]
[ 5, 8 ]
10.917245
Cn1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(C(F)(F)F)c4)n3)C2)n1
O=C(c1cc[nH]n1)N1CCC[C@H](c2cccc(-c3ccccc3)n2)C1
[C][N][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][S][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=N]
[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C]
2.939133
0.588819
4.5207
0.813562
0.633257
10.917245
0.614656
[ 6, 16 ]
[ 6, 16 ]
FC(F)(F)c1cccc(-c2cccc([C@H]3CCCNC3)n2)c1
Cn1ccc(C(=O)N2CCC[C@H](c3ccccn3)C2)n1
Cn1ccc(C=O)n1
FC(F)(F)c1ccccc1
7.900438
O=C(c1cc(F)cc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
[O][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][N][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]
[O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
2.33588
0.761177
1.0872
0.393032
0.60934
7.900438
0.237555
[ 13, 17 ]
[ 1, 17 ]
O=CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
O=C(c1cc(F)cc(-n2cnnn2)c1)N1CCNCC1
Fc1cccc(-n2cnnn2)c1
O=[SH](=O)c1ccc(F)cc1
8.924508
CC1=CC(=O)[C@@H](C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C(=O)O1
O=C1C=COC(=O)[C@@H]1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
[C][C][=C][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][S]
[O][=C][C][=C][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
3.264609
0.495826
4.5137
0.812705
0.2586
8.924508
0.365563
[ 5, 20 ]
[ 5, 20 ]
O=C/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
CC1=CC(=O)[C@@H](C(=O)/C=C/c2cnn(-c3ccccc3)c2)C(=O)O1
CC1=CC(=O)CC(=O)O1
c1ccc2occc2c1
6.955475
CC(=O)Nc1sc2ccccc2c1[N+](=O)[O-]
c1ccc2sccc2c1
[C][C][=Branch1][C][=O][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
[C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
2.362718
0.753509
2.7679
0.598882
0.643258
6.955475
0.119434
[ -1, -1 ]
[ 3, 12 ]
O=[N+]([O-])c1csc2ccccc12
CC(=O)Nc1cc2ccccc2s1
CC(N)=O
O=[NH+][O-]
10.880236
CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2cncn2-c2ccccc2)C1
O=C(NC[C@@H]1C[NH2+]CCO1)c1cncn1-c1ccccc1
[C][C][Branch1][C][C][C][N@H1+1][C][C][O][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
[O][=C][Branch1][O][N][C][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.148975
0.24315
0.5418
0.326232
0.804926
10.880236
0.61003
[ 8, 17 ]
[ 8, 17 ]
CNC(=O)c1cncn1-c1ccccc1
CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2cnc[nH]2)C1
CC(C)C[NH+]1CCOCC1
c1ccccc1
10.784224
O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.97371
0.864654
4.3119
0.787989
0.375681
10.784224
0.598028
[ 5, 19 ]
[ 4, 23 ]
O=C(NC=S)c1ccc([N+](=O)[O-])cc1
O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
c1ccc(CNCc2ccccc2)cc1
O=[NH+][O-]
7.382942
COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl
O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][Cl]
[O][=C][Branch2][Ring1][N][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.920146
0.879958
4.0945
0.761362
0.708641
7.382942
0.172868
[ 8, 14 ]
[ 6, 14 ]
O=CCCc1ccc(S(=O)(=O)N2CCCCC2)cc1
COc1ccc(NC(=O)CCc2ccccc2)cc1Cl
COc1ccc(N)cc1Cl
O=[SH](=O)N1CCCCC1
11.06097
O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
O=C1[C@@H]2[C@@H](c3ccccc3)[NH2+]C[C@H]2C(=O)N1c1ccccc1
[O][=C][Branch1][C][O-1][C@@H1][NH2+1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=N][Ring2][Ring1][#Branch1]
[O][=C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][C@H1][Ring1][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.246729
0.21522
-1.0654
0.129385
0.683262
11.06097
0.632621
[ 5, 16 ]
[ 2, 5 ]
O=C1[C@@H]2[C@@H](c3ccccc3O)[NH2+]C[C@H]2C(=O)N1c1ccccc1
O=C([O-])[C@@H]1[NH2+]C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
O=C[O-]
Oc1ccccc1
9.471124
COc1ccccc1COC(=O)c1ccc(NC(=O)C2CC2)cc1
O=C(OCc1ccccc1)c1ccc(NC(=O)C2CC2)cc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N]
[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N]
1.691488
0.945289
3.4007
0.676386
0.826825
9.471124
0.43389
[ 8, 15 ]
[ 9, 15 ]
O=Cc1ccc(NC(=O)C2CC2)cc1
COc1ccccc1COC(=O)c1ccccc1
COc1ccccc1CO
NC(=O)C1CC1
7.091721
CCn1c(SC)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nnc[nH]2)C1
[C][C][N][C][Branch1][Ring1][S][C][=N][N][=C][Ring1][#Branch1][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][Ring1][O]
2.798084
0.629119
2.7908
0.601687
0.539688
7.091721
0.136465
[ 8, 16 ]
[ 8, 16 ]
CC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
CCn1c(SC)nnc1[C@@H]1CCCN([SH](=O)=O)C1
CCn1cnnc1SC
CC(=O)c1ccccc1
10.587695
Cn1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cccc(Cl)c4)n3)C2)n1
O=C(c1cc[nH]n1)N1CCC[C@H](c2cccc(-c3ccccc3)n2)C1
[C][N][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2]
[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C]
2.823371
0.621894
4.1553
0.768809
0.685261
10.587695
0.573462
[ 4, 16 ]
[ 6, 16 ]
Clc1cccc(-c2cccc([C@H]3CCCNC3)n2)c1
Cn1ccc(C(=O)N2CCC[C@H](c3ccccn3)C2)n1
Cn1ccc(C=O)n1
Clc1ccccc1
10.351578
O=C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)c1ccccc1F
O=C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)c1ccccc1
[O][=C][Branch1][#C][N][C@@H1][C][C][N@@H1+1][C][C][C][C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch1][#C][N][C@@H1][C][C][N@@H1+1][C][C][C][C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.360024
0.18285
0.7652
0.353594
0.811538
10.351578
0.543947
[ -1, -1 ]
[ 2, 11 ]
NC(=O)c1ccccc1F
O=CN[C@@H]1CC[N@@H+]2CCCC[C@@H]12
C1CC[N@H+]2CCC[C@@H]2C1
Fc1ccccc1
6.109459
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)[O-])c1
c1ccccc1
[C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.539573
0.702979
0.079
0.269549
0.763964
6.109459
0.013682
[ -1, -1 ]
[ 4, 12 ]
O=C([O-])c1cccc([SH](=O)=O)c1
CC(C)N(C)S(=O)(=O)c1ccccc1
CNC(C)C
O=C[O-]
8.037094
COc1cc(NC(=O)CSCc2ccccc2Cl)c(OC)cc1Cl
O=C(CSCc1ccccc1)Nc1ccccc1
[C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Cl]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.973784
0.864633
4.8825
0.857875
0.736759
8.037094
0.254637
[ 4, 10 ]
[ 4, 10 ]
9.04184
C=CCN(Cc1ccc(C)cc1)C(=O)c1cc(C)nc(O)c1
O=C(NCc1ccccc1)c1ccncc1
[C][=C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][O][=C][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
2.375655
0.749813
3.23244
0.655778
0.861835
9.04184
0.38023
[ 4, 13 ]
[ 4, 13 ]
C=CCN(C)C(=O)c1cc(C)nc(O)c1
C=CCN(C=O)Cc1ccc(C)cc1
Cc1ccccc1
Cc1cccc(O)n1
8.533038
O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c3c(cccc13)CC2
O=C(Nc1ccccc1)c1ccc2c3c(cccc13)CC2
[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2]
2.009118
0.854538
4.9832
0.870209
0.706787
8.533038
0.31663
[ -1, -1 ]
[ 2, 10 ]
NC(=O)c1ccc2c3c(cccc13)CC2
O=CNc1ccc(F)c(Cl)c1
Fc1ccccc1Cl
c1cc2c3c(cccc3c1)CC2
7.532741
O=C([O-])CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
c1ccccc1
[O][=C][Branch1][C][O-1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.622642
0.679245
1.1672
0.402831
0.784751
7.532741
0.191593
[ -1, -1 ]
[ 4, 9 ]
CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
O=C([O-])CCCN[SH](=O)=O
CCC(=O)[O-]
FC(F)(F)c1ccccc1Cl
6.553063
COc1cccc(C/C(=N/O)c2cccc(OC)c2OC)c1OC
N=C(Cc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][/C][=Branch1][Ring1][=N][/O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][Ring2][O][C]
[N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.312674
0.767807
3.142
0.644701
0.479406
6.553063
0.069133
[ -1, -1 ]
[ 6, 10 ]
8.792236
Cc1ccc(Cl)c(OCC(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1
O=C(COc1ccccc1)NCc1ccccc1
[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.007461
0.855011
2.13212
0.521013
0.765828
8.792236
0.34903
[ 6, 12 ]
[ 8, 16 ]
NS(=O)(=O)Cc1ccc(CNC=O)cc1
Cc1ccc(Cl)c(OCC(=O)NCc2ccccc2)c1
COc1cc(C)ccc1Cl
CS(N)(=O)=O
7.674335
COC[C@@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1
O=S(=O)(c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1
[C][O][C][C@@][Branch1][C][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.551029
0.413992
2.7327
0.594571
0.844067
7.674335
0.209292
[ 5, 13 ]
[ 5, 13 ]
COC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1
COC[C@]1(N)C[C@H]1c1ccc(Br)cc1
Brc1ccccc1
O=[SH](=O)c1ccccc1
9.305153
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2]
[O][=C][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.338551
0.188985
2.4208
0.55637
0.482678
9.305153
0.413144
[ -1, -1 ]
[ 4, 8 ]
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C(=O)N1c1ccccc1
CCOC(=O)c1ccccc1
CCOC=O
O=C1NC(=O)[C@H]2[C@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]12
9.257739
Cc1cccc([C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)[O-])c1
O=C(CCc1ccccc1)NCc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][N][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.760132
0.639962
1.24062
0.411823
0.839595
9.257739
0.407217
[ 5, 11 ]
[ 5, 9 ]
10.127316
Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)c1
S=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1c1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][C][NH1][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
[S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.632025
0.39085
4.20364
0.774729
0.696291
10.127316
0.515915
[ 5, 10 ]
[ 10, 17 ]
Cc1cccc(N2C(=S)NC[C@H]2c2ccc(C)[nH]2)c1
Cc1cccc(N2C[C@@H](c3ccccn3)NC2=S)c1
c1ccncc1
Cc1ccc[nH]1
10.80181
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N23)c1
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1Cc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][#C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][O][Ring1][S][=C][Ring2][Ring1][P]
[O][=C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][N][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.154995
0.527144
4.37002
0.795107
0.486818
10.80181
0.600226
[ 6, 22 ]
[ 6, 21 ]
Cc1ccc(CN2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)NCC(=O)N23)c1
COc1ccccc1
Cc1ccc(C)cc1
9.928495
C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H]1C
O=C(NCCCc1ccccc1)C1CC1
[C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C]
[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
2.671084
0.665405
2.7799
0.600352
0.829185
9.928495
0.491062
[ -1, -1 ]
[ 2, 12 ]
CC(C)NC(=O)[C@H]1C[C@H]1C
C[C@H](CCc1ccccc1)NC=O
Cc1ccccc1
CC1CC1
7.914941
Cc1cc(-c2cnc(NC(C)C)nc2C2CCN(C(=O)c3cc(C4CC4)nn3C)CC2)on1
O=C(c1cc(C2CC2)n[nH]1)N1CCC(c2ncncc2-c2ccno2)CC1
[C][C][C][=C][Branch2][Ring2][#C][C][=C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][C][C][Ring1][P][O][N][=Ring2][Ring1][S]
[O][=C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][N][C][C][C][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][O][Ring1][Branch1][C][C][Ring1][P]
2.989411
0.574454
3.89102
0.73644
0.608952
7.914941
0.239368
[ 3, 19 ]
[ 3, 17 ]
CC(C)Nc1nccc(C2CCN(C(=O)c3cc(C4CC4)nn3C)CC2)n1
Cc1cc(-c2cnc(NC(C)C)nc2C2CCNCC2)on1
Cc1ccon1
Cn1nc(C2CC2)cc1C=O
7.876361
C[C@H](Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1)c1ccccc1
O=C(CCN1C(=O)CCC1=O)Nc1ccc(NCc2ccccc2)cc1
[C][C@H1][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
2.418957
0.737441
3.3373
0.668621
0.737868
7.876361
0.234545
[ 2, 7 ]
[ 2, 10 ]
O=C(CCN1C(=O)CCC1=O)Nc1ccccc1
CC(=O)Nc1ccc(N[C@@H](C)c2ccccc2)cc1
C[C@H](N)c1ccccc1
CN1C(=O)CCC1=O
9.399778
CCOc1cc(Br)cc(/C=C2\NC(=O)N(CC)C2=O)c1O
O=C1NC(=O)/C(=C/c2ccccc2)N1
[C][C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][P][/C][=C][\N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][=C][Ring1][P][O]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N]
2.562583
0.696405
2.466
0.561906
0.642509
9.399778
0.424972
[ -1, -1 ]
[ 2, 9 ]
CCN1C(=O)N/C(=C\c2cc(Br)ccc2O)C1=O
CCOc1cc(Br)cc(C)c1O
CCO
CCN1C(=O)CNC1=O
9.805539
Cc1nc(NCCNC(=O)c2cccc(F)c2)cc(-n2cccn2)n1
O=C(NCCNc1cc(-n2cccn2)ncn1)c1ccccc1
[C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.344126
0.758821
1.95172
0.498917
0.670163
9.805539
0.475692
[ 3, 9 ]
[ 7, 18 ]
Cc1nc(NCCN)cc(-n2cccn2)n1
Cc1nccc(NCCNC(=O)c2cccc(F)c2)n1
O=Cc1cccc(F)c1
c1cn[nH]c1
8.720773
O=C1CCC2(CC[NH+](Cc3ccc(F)cc3)CC2)N1Cc1cccnc1
O=C1CCC2(CC[NH+](Cc3ccccc3)CC2)N1Cc1cccnc1
[O][=C][C][C][C][Branch2][Ring1][=Branch1][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][N][Ring2][Ring1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][C][C][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][Ring1][P][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
3.912571
0.310694
1.9608
0.50003
0.911497
8.720773
0.340097
[ 7, 18 ]
[ 7, 18 ]
O=C1CCC2(CC[NH2+]CC2)N1Cc1cccnc1
O=C1CCC2(CC[NH+](Cc3ccc(F)cc3)CC2)N1
Cc1ccc(F)cc1
Cc1cccnc1
10.19556
CC[C@H](C)[C@@H](CO)NC(=O)c1cc2c(OC)cccc2[nH]1
c1ccc2[nH]ccc2c1
[C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O]
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
2.986331
0.575334
2.3133
0.543203
0.764014
10.19556
0.524445
[ -1, -1 ]
[ 6, 9 ]
COc1cccc2[nH]c(C(N)=O)cc12
CC[C@H](C)[C@@H](CO)NC=O
CC[C@H](C)CCO
COc1cccc2[nH]ccc12
7.878397
COc1cccc(C(=O)N2CCN(C(=O)CCc3scnc3C)CC2)c1
O=C(CCc1cncs1)N1CCN(C(=O)c2ccccc2)CC1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][C][C][C][=C][N][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
2.162802
0.810628
2.37732
0.551044
0.807274
7.878397
0.2348
[ 6, 14 ]
[ 6, 12 ]
Cc1ncsc1CCC(=O)N1CCN(C=O)CC1
COc1cccc(C(=O)N2CCNCC2)c1
COc1ccccc1
Cc1ncsc1CCC=O
8.67106
CC(C)[NH+]1CCN(C[C@@]2(O)CCN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2O)CC1
O=C(Cc1ccccc1)N1CCC(CN2CC[NH2+]CC2)CC1
[C][C][Branch1][C][C][NH1+1][C][C][N][Branch2][Ring1][S][C][C@@][Branch1][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][P][O][C][C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][=N]
4.277754
0.206356
-0.1843
0.237301
0.629422
8.67106
0.333883
[ 6, 12 ]
[ 7, 12 ]
O=C(Cc1ccc(Cl)cc1)N1CC[C@H](O)[C@@H](O)C1
CC(C)[NH+]1CCN(C[C@@]2(O)CCNC[C@@H]2O)CC1
CC(C)[NH+]1CCN(C)CC1
O=CCc1ccc(Cl)cc1
6.583097
CCCC(CCC)C(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
c1cc2c(cc1-c1ccc(N3CCNCC3)nn1)OCO2
[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][N][O][C][O][Ring2][Ring1][Ring1]
2.471899
0.722315
3.7373
0.717613
0.692753
6.583097
0.072887
[ 8, 16 ]
[ 8, 16 ]
c1cc2c(cc1-c1ccc(N3CCNCC3)nn1)OCO2
CCCC(CCC)C(=O)N1CCN(c2cccnn2)CC1
CCCC(C=O)CCC
c1ccc2c(c1)OCO2
8.373514
CCOc1ccc(CCCNC(=O)[C@@H](CC)Oc2cccc(C)c2C)cc1
O=C(COc1ccccc1)NCCCc1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.460864
0.725467
4.60854
0.824321
0.62232
8.373514
0.296689
[ 6, 16 ]
[ 6, 15 ]
9.490804
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)NC(=O)N1
O=C1NC=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2)N1
[C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1]
[O][=C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2]
2.822005
0.622284
2.5059
0.566793
0.747725
9.490804
0.436351
[ 2, 11 ]
[ 2, 11 ]
CC1=C[C@@H](c2cccc(O)c2)NC(=O)N1
CC1=C(C(=O)OC2CCCC2)CNC(=O)N1
O=COC1CCCC1
Oc1ccccc1
6.911413
COC(=O)c1cccc(-c2ncno2)c1
c1ccc(-c2ncno2)cc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][=C][Ring1][O]
[C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][C][=C][Ring1][O]
2.267877
0.780607
1.5232
0.446433
0.693683
6.911413
0.113927
[ -1, -1 ]
[ 3, 8 ]
c1ccc(-c2ncno2)cc1
COC(=O)c1ccccc1
COC=O
c1ncon1
10.365852
O=C(C[C@H]1NC(=O)c2ccccc21)Nc1ccc2cc[nH]c2c1
O=C(C[C@H]1NC(=O)c2ccccc21)Nc1ccc2cc[nH]c2c1
[O][=C][Branch2][Ring1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
2.767725
0.637793
2.9812
0.625007
0.695694
10.365852
0.545732
[ -1, -1 ]
[ 2, 13 ]
8.825308
COc1ccc([C@@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[NH+]2CCOCC2)cc1
c1ccc(NC[C@H](c2ccccc2)[NH+]2CCOCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
3.783897
0.347458
2.6905
0.589402
0.52596
8.825308
0.353163
[ 6, 21 ]
[ 6, 18 ]
CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
COc1ccc([C@@H](CNc2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc1
COc1ccc(C[NH+]2CCOCC2)cc1
O=[NH+][O-]
11.047234
Brc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCOCC2)cc1
C(=N/c1nc2ccccc2n1CC[NH+]1CCOCC1)\c1ccccc1
[Br][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=N][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
[C][=Branch2][Ring1][=Branch2][=N][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
3.516565
0.423839
2.4645
0.561722
0.652413
11.047234
0.630904
[ 5, 16 ]
[ 6, 15 ]
c1ccc2c(c1)ncn2CC[NH+]1CCOCC1
Brc1ccc(/C=N/c2nc3ccccc3[nH]2)cc1
N=Cc1ccc(Br)cc1
CC[NH+]1CCOCC1
8.220457
Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)c1
O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.100684
0.828376
4.84674
0.853495
0.600523
8.220457
0.277557
[ 5, 14 ]
[ 5, 13 ]
9.945284
CCCCN(CC#Cc1ccccc1)C(=O)CCc1scnc1C
O=C(CCc1cncs1)NCC#Cc1ccccc1
[C][C][C][C][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C]
[O][=C][Branch1][#Branch2][C][C][C][=C][N][=C][S][Ring1][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.581159
0.691098
4.06452
0.75769
0.712105
9.945284
0.49316
[ 5, 15 ]
[ 5, 15 ]
CCCCN(C)C(=O)CCc1scnc1C
CCCCN(C=O)CC#Cc1ccccc1
C#Cc1ccccc1
CCc1scnc1C
9.338391
O=C(NC[C@H](c1ccsc1)[NH+]1CCOCC1)c1ccccc1F
O=C(NC[C@H](c1ccsc1)[NH+]1CCOCC1)c1ccccc1
[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.89399
0.316003
1.2734
0.415838
0.864264
9.338391
0.417299
[ 1, 9 ]
[ 1, 9 ]
NC[C@H](c1ccsc1)[NH+]1CCOCC1
O=C(NCCc1ccsc1)c1ccccc1F
O=Cc1ccccc1F
C1COCC[NH2+]1
8.461697
COc1cc2c(cc1OC)[C@H]1Cc3c(cnn3-c3cccc(C(F)(F)F)c3)C(=O)N1CC2
O=C1c2cnn(-c3ccccc3)c2C[C@@H]2c3ccccc3CCN12
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][C][C][=C][Branch2][Ring1][Branch2][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N]
[O][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][#Branch1][Ring1][#Branch2]
3.129991
0.534288
4.204
0.774773
0.608916
8.461697
0.307712
[ -1, -1 ]
[ 16, 21 ]
9.978352
Cc1nn(C(C)C)c(C)c1CN(C)c1ncnc2[nH]ccc12
c1nc(NCc2cn[nH]c2)c2cc[nH]c2n1
[C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][Branch1][C][C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
[C][=N][C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][S]
2.804947
0.627158
2.98854
0.625906
0.804031
9.978352
0.497294
[ -1, -1 ]
[ 3, 12 ]
Cc1n[nH]c(C)c1CN(C)c1ncnc2[nH]ccc12
CNCc1c(C)nn(C(C)C)c1C
CCC
c1ncc2cc[nH]c2n1
8.841685
C[N@H+](Cc1nc(Cc2cccc(C(F)(F)F)c2)no1)C[C@@H]1CCCCO1
c1ccc(Cc2noc(C[NH2+]C[C@@H]3CCCCO3)n2)cc1
[C][N@H1+1][Branch2][Ring1][#C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][S][C][C@@H1][C][C][C][C][O][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=N][O][C][Branch1][N][C][NH2+1][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1]
3.968346
0.294758
2.263
0.537043
0.847644
8.841685
0.355211
[ 5, 18 ]
[ 6, 18 ]
Cc1noc(C[N@@H+](C)C[C@@H]2CCCCO2)n1
C[NH2+]Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
FC(F)(F)c1ccccc1
C[C@@H]1CCCCO1
8.943922
NC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)c2ccccc2)CCO1
O=C(c1ccccc1)N1CCOC(Cc2cccc(-c3ccccc3)c2)C1
[N][C][=Branch1][C][=O][C@][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][O]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][Ring1]
2.799214
0.628796
3.2928
0.663171
0.714295
8.943922
0.36799
[ 3, 18 ]
[ 3, 18 ]
NC(=O)[C@@H]1CN(C(=O)c2ccccc2)CCO1
NC(=O)[C@]1(Cc2cccc(-c3ccccc3)c2)CNCCO1
Cc1cccc(-c2ccccc2)c1
O=Cc1ccccc1
6.453478
CCCOc1c(OC)cccc1[C@@H]1C=C(C(=O)[O-])Nc2nnnn21
C1=C[C@@H](c2ccccc2)n2nnnc2N1
[C][C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C@@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=N][N][=N][N][Ring1][Branch1][Ring1][N]
[C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][#C]
3.817216
0.337938
0.1192
0.274473
0.794082
6.453478
0.056685
[ -1, -1 ]
[ 11, 14 ]
O=C([O-])C1=CCn2nnnc2N1
CCCOc1c(OC)cccc1[C@@H]1C=CNc2nnnn21
CCCOc1ccccc1OC
O=C[O-]
10.882371
CCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2)on1
O=C(Nc1ccccc1)N1CCC[C@@H]1c1ccno1
[C][C][C][C][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][Ring1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][O][Ring1][Branch1]
2.613643
0.681816
3.606
0.701531
0.936872
10.882371
0.610296
[ 4, 11 ]
[ 4, 11 ]
O=C(Nc1ccccc1)N1CCCC1
CCc1cc([C@H]2CCCN2C=O)on1
CCc1ccon1
Nc1ccccc1
6.864943
CCOc1ccc2nc(N3CCC(C(=O)N[C@@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2c1
O=C(NCc1nc(-c2ccccn2)no1)C1CCN(c2ncc3ccccc3n2)CC1
[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring2][#Branch1][N][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][=Branch1][N][=C][Branch1][C][C][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P]
[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][N][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S]
3.063792
0.553202
3.87572
0.734566
0.414071
6.864943
0.108118
[ 8, 15 ]
[ 8, 17 ]
C[C@H](NC(=O)C1CCNCC1)c1nc(-c2ccccn2)no1
CCNC(=O)C1CCN(c2nc(C)c3cc(OCC)ccc3n2)CC1
CCOc1ccc2ncnc(C)c2c1
c1ccc(-c2ncon2)nc1
10.259796
Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1
O=C(Nc1ccon1)[C@@H]1C2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@H]13)O2
[C][C][=C][C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][C@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring2][Ring1][Ring2][C][=C][C@][Ring2][Ring1][Branch2][Branch1][C][C][O][Ring1][=Branch1][=N][O][Ring2][Ring2][C]
[O][=C][Branch1][=Branch2][N][C][C][=C][O][N][=Ring1][Branch1][C@@H1][C][C][=C][C@@][Branch2][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][S][Ring1][N][O][Ring1][S]
5.350751
0
2.72062
0.593091
0.648168
10.259796
0.532475
[ 3, 11 ]
[ 6, 19 ]
CC(C)(C)NC(=O)[C@H]1N(c2cccc(F)c2)C(=O)[C@@H]2C[C@]3(C)C=C[C@@]21O3
Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C[C@@]34C=C[C@]2(C)O4)no1
Cc1cc(NC=O)no1
CC(C)(C)NC=O
10.091022
c1ccc(Nc2nccc([C@H]3CCC[N@H+](Cc4cccnc4)C3)n2)nc1
c1ccc(Nc2nccc([C@H]3CCC[N@H+](Cc4cccnc4)C3)n2)nc1
[C][=C][C][=C][Branch2][Ring1][P][N][C][=N][C][=C][C][Branch2][Ring1][Ring2][C@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][P][N][C][=N][C][=C][C][Branch2][Ring1][Ring2][C@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch2]
4.132109
0.247969
1.9727
0.501487
0.738579
10.091022
0.511378
[ 3, 15 ]
[ 9, 14 ]
c1cncc(C[NH+]2CCCCC2)c1
c1ccc(Nc2nccc([C@H]3CCC[NH2+]C3)n2)nc1
c1ccc(Nc2ncccn2)nc1
Cc1cccnc1
8.851919
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(F)cc2)c(C)c1
O=C(COc1ccccc1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.067596
0.83783
3.84854
0.731237
0.927259
8.851919
0.35649
[ 4, 10 ]
[ 4, 9 ]
C[C@@H](O)C(=O)Nc1ccc(F)cc1
Cc1ccc(O[C@H](C)C=O)c(C)c1
Cc1cccc(C)c1
Nc1ccc(F)cc1
10.510632
O[C@@H](c1ccncc1)c1c(-c2ccccc2)[nH]c2ccccc12
c1ccc(-c2[nH]c3ccccc3c2Cc2ccncc2)cc1
[O][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
2.555019
0.698566
4.3116
0.787952
0.592013
10.510632
0.563829
[ 7, 9 ]
[ 7, 9 ]
8.722513
O=C(/C=C/c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
O=C(/C=C/c1ccccc1)N1CCN(c2ccccn2)CC1
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][C][Ring1][P]
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
2.243035
0.787704
4.1158
0.763971
0.733571
8.722513
0.340314
[ 3, 13 ]
[ 1, 13 ]
O=CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
O=C(/C=C/c1ccccc1)N1CCNCC1
C=Cc1ccccc1
FC(F)(F)c1cncc(Cl)c1
7.934344
CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1
O=C1NC(C[NH+]2CCN(c3ccccc3)CC2)=C[C@@H](c2ccccc2)N1
[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][Ring1][O][C][=C][Ring1][O]
[O][=C][N][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2]
3.675144
0.37853
1.6701
0.464425
0.458595
7.934344
0.241793
[ 6, 24 ]
[ 6, 24 ]
CCOC(=O)C1=CNC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1
CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3)CC2)NC(=O)NC1
C[NH+]1CCN(c2ccccc2)CC1
CCOc1ccccc1OC
10.530436
Cc1ccccc1CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
O=C(NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.154096
0.813116
4.51492
0.812854
0.510071
10.530436
0.566305
[ 6, 14 ]
[ 11, 22 ]
c1ccc(-n2ccc(-c3cccnc3)n2)cc1
Cc1ccccc1CN(C)C(=O)c1cnn(-c2ccccc2)c1
Cc1ccccc1CN(C)C=O
c1ccncc1
8.201174
COc1ccccc1C(=O)Oc1ccc2c(-c3ccc(F)cc3)noc2c1
O=C(Oc1ccc2c(-c3ccccc3)noc2c1)c1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][C][Ring1][N][=C][Ring1][S]
[O][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.072016
0.836567
4.8617
0.855328
0.382647
8.201174
0.275147
[ 7, 15 ]
[ 9, 15 ]
Oc1ccc2c(-c3ccc(F)cc3)noc2c1
COc1ccccc1C(=O)Oc1ccc2cnoc2c1
COc1ccccc1C=O
Fc1ccccc1
7.616605
C=CCN(c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(C)(=O)=O
O=C(Nc1ccccc1)c1ccccc1
[C][=C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.117665
0.823524
1.9898
0.503581
0.723287
7.616605
0.202076
[ 3, 9 ]
[ 3, 10 ]
10.660879
O=C1N[C@H]2CCCC[C@@H]2[NH2+][C@H]1CC(=O)N1CCN(c2ccccc2)CC1
O=C1N[C@H]2CCCC[C@@H]2[NH2+][C@H]1CC(=O)N1CCN(c2ccccc2)CC1
[O][=C][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
[O][=C][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][NH2+1][C@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
3.960741
0.296931
0.0983
0.271913
0.806119
10.660879
0.58261
[ 10, 17 ]
[ 10, 17 ]
CC(=O)N1CCN(c2ccccc2)CC1
O=C1N[C@H]2CCCC[C@@H]2[NH2+][C@H]1CC(=O)N1CCNCC1
O=C1C[NH2+][C@H]2CCCC[C@@H]2N1
c1ccccc1
7.564963
CCOC(=O)c1ccc(NC(=S)NCCSCc2ccccc2F)cc1Cl
S=C(NCCSCc1ccccc1)Nc1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1][Cl]
[S][=C][Branch1][=C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.197487
0.800718
4.8756
0.85703
0.356347
7.564963
0.19562
[ 8, 14 ]
[ 8, 15 ]
NC(=S)NCCSCc1ccccc1F
CCOC(=O)c1ccc(NC(=S)NCCS)cc1Cl
CCOC(=O)c1ccccc1Cl
Cc1ccccc1F
8.597221
Cc1ccc(F)c(C[N@@H+](C)Cc2ncc[nH]2)c1Cl
c1ccc(C[NH2+]Cc2ncc[nH]2)cc1
[C][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][C][N@@H1+1][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][S][Cl]
[C][=C][C][=C][Branch1][O][C][NH2+1][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][=C]
4.135393
0.247031
1.72552
0.471213
0.86988
8.597221
0.324653
[ -1, -1 ]
[ 6, 10 ]
C[NH+](C)Cc1ncc[nH]1
Cc1ccc(F)c(C[NH+](C)C)c1Cl
Cc1ccc(F)cc1Cl
c1c[nH]cn1
9.792277
C[NH+](C)C1CCN(c2ncc(-c3ccccc3)s2)CC1
c1ccc(-c2cnc(N3CCCCC3)s2)cc1
[C][NH1+1][Branch1][C][C][C][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][Ring1][P]
[C][=C][C][=C][Branch2][Ring1][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring1][P]
3.210947
0.511158
1.9234
0.495449
0.93125
9.792277
0.474035
[ -1, -1 ]
[ 2, 10 ]
c1ccc(-c2cnc(N3CCCCC3)s2)cc1
C[NH+](C)C1CCN(c2nccs2)CC1
C[NH2+]C
c1ccccc1
6.029716
CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1S(=O)(=O)c1c(C)noc1C
O=S(=O)(c1cnoc1)N1CCCC1
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][NH3+1][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C]
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1]
3.949368
0.30018
-0.46666
0.202718
0.775563
6.029716
0.003715
[ 6, 15 ]
[ 6, 12 ]
Cc1noc(C)c1S(=O)(=O)N1CC[C@@H]([NH3+])C1
CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1
CCN(C=O)CC
Cc1noc(C)c1[SH](=O)=O
7.510416
CCc1ccc(NC(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
O=C(Nc1ccccc1)c1c[nH]nc1S(=O)(=O)N1CCN(c2ccccc2)CC1
[C][C][C][=C][C][=C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.440493
0.731288
3.84544
0.730858
0.538092
7.510416
0.188802
[ 5, 22 ]
[ 8, 18 ]
CCn1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1
CCc1ccc(NC(=O)c2cn(CC)nc2[SH](=O)=O)cc1
CCc1ccc(NC=O)cc1
Cc1cccc(N2CCNCC2)c1C
9.77975
Cc1cc(Cc2ccccc2)cc([C@H]2CCC[N@@H+](Cc3ccccn3)C2)n1
c1ccc(Cc2ccnc([C@H]3CCC[N@@H+](Cc4ccccn4)C3)c2)cc1
[C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][C@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][P][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][C@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2]
3.951088
0.299689
3.33832
0.668746
0.758168
9.77975
0.472469
[ 4, 12 ]
[ 12, 17 ]
8.810336
C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH+]([C@H](C)C(=O)Nc2cccc(F)c2)CC1
O=C(C[NH+]1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccccc1
[C][C@H1][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][#C][N][C][C][NH1+1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C]
[O][=C][Branch2][Ring1][S][C][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.007391
0.283603
3.1832
0.649747
0.517398
8.810336
0.351292
[ 1, 22 ]
[ 1, 20 ]
CCN1CC[NH+]([C@H](C)C(=O)Nc2cccc(F)c2)CC1
C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CC[NH2+]CC1
FC(F)(F)c1cccc(-c2ncon2)c1
CCC(=O)Nc1cccc(F)c1
8.811724
O=C(Nc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
2.349265
0.757353
4.186
0.772569
0.648349
8.811724
0.351466
[ 10, 17 ]
[ 1, 17 ]
O=C[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
O=C(CCc1ccccc1)Nc1ccc(Cl)cc1
Nc1ccc(Cl)cc1
O=C1NC(=O)c2ccccc21
8.641346
O=C(c1cnc2ccc(F)cc2c1Nc1ccc(Cl)cc1)N1CCSCC1
O=C(c1cnc2ccccc2c1Nc1ccccc1)N1CCSCC1
[O][=C][Branch2][Ring1][=C][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][S][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Branch2][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][Ring1][=Branch1]
2.306009
0.769712
4.9599
0.867355
0.673317
8.641346
0.330168
[ 1, 13 ]
[ 1, 12 ]
Fc1ccc2nccc(Nc3ccc(Cl)cc3)c2c1
O=C(c1cnc2ccc(F)cc2c1)N1CCSCC1
O=CN1CCSCC1
Nc1ccc(Cl)cc1
9.536408
O=C(CCc1n[nH]c2c1CCCC2)NC[C@H](c1cccnc1)[NH+]1CCCCC1
O=C(CCc1n[nH]c2c1CCCC2)NC[C@H](c1cccnc1)[NH+]1CCCCC1
[O][=C][Branch1][S][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][S][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
4.077183
0.263662
1.5424
0.448785
0.680024
9.536408
0.442051
[ 1, 21 ]
[ 2, 21 ]
CC(=O)NC[C@H](c1cccnc1)[NH+]1CCCCC1
O=C(CCc1n[nH]c2c1CCCC2)NCCc1cccnc1
Cc1n[nH]c2c1CCCC2
C1CC[NH2+]CC1
10.312066
COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cccc(NC(C)=O)c1
S=C(Nc1ccccc1)Nc1ccc(Cc2ccccc2)s1
[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2]
[S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N]
2.216764
0.79521
4.8928
0.859137
0.37478
10.312066
0.539008
[ 6, 18 ]
[ 6, 18 ]
COC(=O)c1ccsc1NC(=S)Nc1cccc(NC(C)=O)c1
COC(=O)c1cc(Cc2ccccc2)sc1NC=S
Cc1ccccc1
CC(=O)Nc1cccc(N)c1
6.436545
Cc1noc(C)c1C(=O)N1CCOC[C@@H]1c1[nH]ncc1S(C)(=O)=O
O=C(c1cnoc1)N1CCOC[C@@H]1c1ccn[nH]1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
3.41903
0.451706
0.63174
0.337248
0.858515
6.436545
0.054568
[ 8, 14 ]
[ 6, 14 ]
CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C=O
Cc1noc(C)c1C(=O)N1CCOCC1
Cc1cc(C)on1
CS(=O)(=O)c1cn[nH]c1
6.50734
COc1ccccc1CNC(=O)c1cn(-c2cc(N3CCOCC3)ncn2)cn1
O=C(NCc1ccccc1)c1cn(-c2cc(N3CCOCC3)ncn2)cn1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=N][Ring1][P]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=N][Ring1][P]
2.478229
0.720506
1.4375
0.435937
0.675939
6.50734
0.063418
[ 7, 17 ]
[ 9, 14 ]
O=Cc1cn(-c2cc(N3CCOCC3)ncn2)cn1
COc1ccccc1CNC(=O)c1c[nH]cn1
COc1ccccc1CN
c1cc(N2CCOCC2)ncn1
6.734219
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1
O=C(CNc1ccccc1)Nc1nncs1
[C][=C][C][S][C][=N][N][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring2][Ring1][#Branch1]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][S][Ring1][Branch1]
3.159581
0.525834
3.57122
0.697271
0.378269
6.734219
0.091777
[ 7, 13 ]
[ 10, 13 ]
CCN(c1cc(Cl)ccc1C)S(C)(=O)=O
C=CCSc1nnc(NC(=O)[C@@H](C)NS(C)(=O)=O)s1
C=CCSc1nnc(NC=O)s1
Cc1ccc(Cl)cc1
7.520366
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CCCC1
[O][=C][Branch2][Ring1][P][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][C][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
2.119551
0.822985
2.4125
0.555353
0.55776
7.520366
0.190046
[ 1, 3 ]
[ 2, 12 ]
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1
O=C(CN(c1ccccc1)[SH](=O)=O)N1CCCC1
CC(=O)N1CCCC1
O=[N+]([O-])c1ccccc1
9.633918
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1F
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1
[C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F]
[O][=C][Branch2][Ring1][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.138629
0.817535
3.90832
0.738559
0.495416
9.633918
0.45424
[ 6, 18 ]
[ 3, 21 ]
Cc1ccccc1OCC(=O)Nc1ccc(F)c(F)c1F
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC=O
O=[SH](=O)NCc1ccccc1
Nc1ccc(F)c(F)c1F
8.268215
O=C(CO[C@@H]1COC2(CC[NH+](Cc3ccccn3)CC2)C1)N1CCCC1
O=C(CO[C@@H]1COC2(CC[NH+](Cc3ccccn3)CC2)C1)N1CCCC1
[O][=C][Branch2][Ring1][#C][C][O][C@@H1][C][O][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][Ring1][P][N][C][C][C][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][#C][C][O][C@@H1][C][O][C][Branch2][Ring1][Ring1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][Ring1][P][N][C][C][C][C][Ring1][Branch1]
4.574289
0.121632
0.427
0.312172
0.82732
8.268215
0.283527
[ 1, 10 ]
[ 3, 10 ]
c1ccc(C[NH+]2CCC3(CCCO3)CC2)nc1
O=C(CO[C@@H]1COC2(CC[NH2+]CC2)C1)N1CCCC1
O=C(CO)N1CCCC1
Cc1ccccn1
11.131219
O=C(c1ccncc1)N1CCC([NH2+][C@H](CCn2cncn2)c2ccccc2)CC1
O=C(c1ccncc1)N1CCC([NH2+][C@H](CCn2cncn2)c2ccccc2)CC1
[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][NH2+1][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][NH2+1][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
3.595279
0.401349
1.6727
0.464743
0.664406
11.131219
0.641402
[ 1, 12 ]
[ 7, 12 ]
c1ccc([C@@H](CCn2cncn2)[NH2+]C2CCNCC2)cc1
[NH3+]C1CCN(C(=O)c2ccncc2)CC1
O=Cc1ccncc1
c1ccc(CCCn2cncn2)cc1
11.777629
COc1ccc(C2(CNC(=O)C[N@@H+]3CCC[C@@H](O)C3)CCCC2)cc1
O=C(C[NH+]1CCCCC1)NCC1(c2ccccc2)CCCC1
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O]
4.131073
0.248265
0.6628
0.341052
0.70853
11.777629
0.722204
[ 5, 11 ]
[ 5, 11 ]
O=C(C[N@@H+]1CCC[C@@H](O)C1)NCC1CCCC1
COc1ccc(C2(CNC(C)=O)CCCC2)cc1
COc1ccccc1
O[C@@H]1CCC[NH2+]C1
7.561202
Cc1cccc(C(=O)N2CCC[C@]3(C(=O)N(C)C)CN(c4ncccn4)C[C@@H]3C2)c1
O=C(c1ccccc1)N1CCCC2CN(c3ncccn3)C[C@@H]2C1
[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][O][C][Ring1][S]
3.476575
0.435264
2.23202
0.533248
0.780482
7.561202
0.19515
[ 5, 19 ]
[ 7, 19 ]
CN(C)C(=O)[C@]12CCCNC[C@H]1CN(c1ncccn1)C2
Cc1cccc(C(=O)N2CCC[C@]3(C(=O)N(C)C)CNC[C@@H]3C2)c1
Cc1cccc(C=O)c1
c1cncnc1
11.140546
Cc1nc(CCC(=O)N2CCC[C@H](CCc3ccccc3C(F)(F)F)C2)n[nH]1
O=C(CCc1nc[nH]n1)N1CCC[C@H](CCc2ccccc2)C1
[C][C][=N][C][Branch2][Ring2][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][C][C][C][N][=C][NH1][N][=Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
3.023782
0.564634
3.93592
0.741939
0.807421
11.140546
0.642568
[ 7, 12 ]
[ 5, 13 ]
O=CN1CCC[C@H](CCc2ccccc2C(F)(F)F)C1
Cc1nc(CCC(=O)N2CCC[C@H](C)C2)n[nH]1
CCc1n[nH]c(C)n1
Cc1ccccc1C(F)(F)F
7.79101
CCC(=O)N1CCCN(C(=O)CC2CCCC2)C[C@H]1c1nc(C)no1
O=C(CC1CCCC1)N1CCCN[C@H](c2ncno2)C1
[C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Ring1][#C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1]
[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][N][C@H1][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][C][Ring1][N]
3.0086
0.568971
2.47032
0.562435
0.834958
7.79101
0.223876
[ 8, 18 ]
[ 8, 18 ]
CCC(=O)N1CCCNC[C@H]1c1nc(C)no1
CCC(=O)N1CCCN(C(=O)CC2CCCC2)CC1
O=CCC1CCCC1
Cc1ncon1
7.268771
Nc1nccnc1C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1
O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)c1cnccn1
[N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][N][=C][C][=N][Ring1][=Branch1]
3.571441
0.40816
-1.6262
0.060699
0.539809
7.268771
0.158596
[ 6, 16 ]
[ 8, 16 ]
NCCC[NH+]1CCN(c2ncccn2)CC1
Nc1nccnc1C(=O)NCCC[NH+]1CCNCC1
Nc1nccnc1C=O
c1cncnc1
9.270037
CNC(=O)Cn1cnc(NC(=O)C[C@H]2C=CCCC2)n1
O=C(C[C@H]1C=CCCC1)Nc1nc[nH]n1
[C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][C][Ring1][=Branch1][=N][Ring1][#C]
[O][=C][Branch1][#Branch2][C][C@H1][C][=C][C][C][C][Ring1][=Branch1][N][C][N][=C][NH1][N][=Ring1][Branch1]
3.222701
0.5078
0.709
0.346711
0.775674
9.270037
0.408755
[ -1, -1 ]
[ 4, 11 ]
11.484892
CC[NH+](CC)CCC[C@@H](C)[NH+]1C[C@H]2CCCC[C@H]2C1
C1CC[C@H]2C[NH2+]C[C@H]2C1
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][C@@H1][Branch1][C][C][NH1+1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2]
[C][C][C][C@H1][C][NH2+1][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2]
5.920433
0
0.7847
0.355983
0.675345
11.484892
0.685612
[ -1, -1 ]
[ 4, 9 ]
6.191934
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)N1CCOCC1)CC2
O=C1NC2(CCN(C(=O)N3CCOCC3)CC2)[C@@H](C(=O)N2CCC2)c2ccccc21
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][Ring1][P][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C]
[O][=C][N][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C@@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N]
3.775328
0.349906
2.1535
0.523631
0.686555
6.191934
0.023992
[ 12, 22 ]
[ 12, 22 ]
CC(C)N1C(=O)c2ccccc2CC12CCN(C(=O)N1CCOCC1)CC2
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCNCC2
O=CN1CCC1
O=CN1CCOCC1
7.083807
COC(=O)c1ccc(C(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)cc1
O=C(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.055285
0.841347
4.9876
0.870748
0.418851
7.083807
0.135476
[ 9, 14 ]
[ 7, 14 ]
O=CNc1ccc(-c2csc(Nc3cccnc3)n2)cc1
COC(=O)c1ccc(C(=O)Nc2ccccc2)cc1
COC(=O)c1ccccc1
c1cncc(Nc2nccs2)c1
8.717405
CSc1ccccc1NC(=O)CSCc1ccc(C)cc1
O=C(CSCc1ccccc1)Nc1ccccc1
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.861698
0.896658
4.58882
0.821906
0.790187
8.717405
0.339676
[ 7, 13 ]
[ 7, 13 ]
Cc1ccc(CSCC(N)=O)cc1
CSCC(=O)Nc1ccccc1SC
CSc1ccccc1
Cc1ccccc1