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
9.654757
CC(C)[C@H](NC(=O)N1C[C@H]2CC=CC[C@H]2C1)c1nnc2ccccn12
O=C(NCc1nnc2ccccn12)N1C[C@H]2CC=CC[C@H]2C1
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2]
3.75034
0.357046
3.034
0.631474
0.874446
9.654757
0.456845
[ 6, 15 ]
[ 6, 15 ]
CC(C)[C@H](NC=O)c1nnc2ccccn12
CC(C)CNC(=O)N1C[C@H]2CC=CC[C@H]2C1
C1=CC[C@H]2CNC[C@H]2C1
c1ccn2cnnc2c1
8.496723
O=C1CCCN1CC(=O)N1CCC[C@@H](n2nnc3cc(F)ccc32)C1
O=C1CCCN1CC(=O)N1CCC[C@@H](n2nnc3ccccc32)C1
[O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][N][N][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][S]
[O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C]
2.930625
0.59125
1.3563
0.425991
0.842006
8.496723
0.31209
[ 8, 13 ]
[ 6, 13 ]
O=CN1CCC[C@@H](n2nnc3cc(F)ccc32)C1
O=C(CN1CCCC1=O)N1CCCCC1
CN1CCCC1=O
Fc1ccc2[nH]nnc2c1
6.462982
COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2ccccc2)ccc1OCC(F)(F)F
O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1cn[nH]c1
[C][O][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
2.529592
0.705831
4.07372
0.758817
0.497305
6.462982
0.057873
[ 4, 25 ]
[ 4, 13 ]
Cc1nn(C)cc1N(C)S(=O)(=O)c1ccccc1
COc1cc(CNc2cn(C)nc2C)ccc1OCC(F)(F)F
COc1ccccc1OCC(F)(F)F
O=[SH](=O)c1ccccc1
11.530335
CCOC(=O)c1cc(C(C)C)n(-c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
O=C(NCCc1ccccc1)c1ccc(-n2cccn2)cc1
[C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][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][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch2]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
2.275947
0.778301
4.7983
0.847562
0.511542
11.530335
0.691292
[ 11, 15 ]
[ 11, 18 ]
O=C(NCCc1cccc(Cl)c1)c1ccccc1
CCOC(=O)c1cc(C(C)C)n(-c2ccc(C(N)=O)cc2)n1
CCOC(=O)c1cc(C(C)C)[nH]n1
CCc1cccc(Cl)c1
9.438986
O=C(COc1ccc(Br)cc1Cl)NCCCc1nc2ccccc2[nH]1
O=C(COc1ccccc1)NCCCc1nc2ccccc2[nH]1
[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
2.088588
0.831832
4.1066
0.762844
0.56321
9.438986
0.429873
[ 3, 15 ]
[ 3, 15 ]
O=C(CO)NCCCc1nc2ccccc2[nH]1
CCCNC(=O)COc1ccc(Br)cc1Cl
Clc1cccc(Br)c1
c1ccc2[nH]cnc2c1
11.436514
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
c1ccc(CC[NH2+][C@@H]2CCCc3c2[nH]c2ccccc32)cc1
[C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C@H1][Ring1][Branch2][NH2+1][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][NH2+1][C@@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
4.135646
0.246958
2.41982
0.55625
0.37815
11.436514
0.679564
[ 13, 19 ]
[ 13, 19 ]
[NH3+][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C(CO)CO
Cc1ccc2[nH]c3c(c2c1)CCCC3
O=[N+]([O-])c1ccccc1
10.262272
Cc1cc(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)no1
O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccon1
[C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][=N][O][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][N][C][C][=C][O][N][=Ring1][Branch1]
4.116698
0.252372
1.99372
0.504062
0.749042
10.262272
0.532784
[ 6, 12 ]
[ 6, 12 ]
C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1
Cc1cc(NC(=O)C[NH+]2CCCCC2)no1
Cc1cc(NC=O)no1
c1ccc2scnc2c1
9.151043
COc1ccc(C[NH+]2[C@H]3CCC[C@H]2CC(NC(=O)Nc2cccc(C)c2)C3)cc1
O=C(Nc1ccccc1)NC1C[C@@H]2CCC[C@@H](C1)[NH+]2Cc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.533672
0.133237
3.29372
0.663284
0.728904
9.151043
0.39388
[ 5, 18 ]
[ 6, 14 ]
Cc1cccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)[NH2+]3)c1
COc1ccc(C[NH+]2[C@H]3CCC[C@H]2CCC3)cc1
COc1ccc(C)cc1
Cc1cccc(NC(N)=O)c1
7.090178
CCOC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)c(C)c1-c1ccc(OC)c(OC)c1
c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
[C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][Ring1][P]
2.314497
0.767287
4.12302
0.764855
0.463034
7.090178
0.136272
[ 5, 8 ]
[ 8, 21 ]
10.865639
CC(C)C[N@@H+]1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1
c1cc([C@@H]2CCC[NH2+]C2)n[nH]1
[C][C][Branch1][C][C][C][N@@H1+1][C][C][C][C@@H1][Branch1][#C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][NH1][N][=Ring1][Branch2][C][Ring1][=C]
[C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][NH1][Ring1][O]
4.970417
0.008452
-0.0731
0.25092
0.700243
10.865639
0.608205
[ -1, -1 ]
[ 3, 8 ]
10.290792
CSc1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)s1
O=C(CSc1nncs1)NCC12CC3CC(CC(C3)C1)C2
[C][S][C][=N][N][=C][Branch2][Ring1][S][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][S][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
4.286031
0.203991
4.0732
0.758753
0.750472
10.290792
0.536349
[ 6, 12 ]
[ 6, 12 ]
CC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
CCNC(=O)CSc1nnc(SC)s1
CSc1nnc(S)s1
C1C2CC3CC1CC(C2)C3
7.640519
Cc1ccc(-c2noc([C@@H](C)N3CC[NH+]([C@@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1
O=C(C[NH+]1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Branch1][Branch1][C][=N][O][C][Branch2][Ring2][#Branch2][C@@H1][Branch1][C][C][N][C][C][NH1+1][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][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]
3.955376
0.298464
2.93512
0.619363
0.509493
7.640519
0.205065
[ 8, 16 ]
[ 8, 16 ]
CCN1CC[NH+]([C@@H](C)C(=O)Nc2ccc(OC(F)F)cc2)CC1
CC[NH+]1CCN([C@H](C)c2nc(-c3ccc(C)cc3)no2)CC1
Cc1ccc(-c2ncon2)cc1
O=CNc1ccc(OC(F)F)cc1
9.431781
Cc1cccc(CNC(=O)CSCc2c(F)cccc2Cl)c1
O=C(CSCc1ccccc1)NCc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.949193
0.871659
4.33712
0.791078
0.849302
9.431781
0.428973
[ 6, 12 ]
[ 5, 12 ]
6.833199
Cc1ccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C(O)=NC2=S)cc1
O=C1/C(=C\c2ccc(N3CCOCC3)cc2)C=NC(=S)N1c1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][O][=N][C][Ring2][Ring1][Branch1][=S][C][=C][Ring2][Ring1][N]
[O][=C][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.43915
0.731672
3.50322
0.688943
0.623183
6.833199
0.10415
[ 4, 13 ]
[ 4, 8 ]
6.828581
COC[C@@H](C)NC(=O)CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
O=S(=O)(NCc1ccccc1)c1ccccc1
[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.543514
0.701853
2.7505
0.596751
0.596076
6.828581
0.103573
[ 5, 16 ]
[ 9, 16 ]
CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
COC[C@@H](C)NC(=O)CSc1ccc([SH](=O)=O)cc1
COC[C@@H](C)NC(=O)CS
CNCc1ccccc1
8.329325
CCOC(=O)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1
O=C(c1ccccc1)N1CCCCC1
[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
1.866188
0.895375
2.71874
0.592861
0.803798
8.329325
0.291166
[ -1, -1 ]
[ 4, 10 ]
Cc1cc(C)cc(C(=O)N2CCCCC2)c1
CCOC(=O)C1CCN(C=O)CC1
CCOC=O
Cc1cccc(C)c1
8.79188
COCCNC(=O)C[NH+]1CCN(C)CC1
C1C[NH2+]CCN1
[C][O][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1]
[C][C][NH2+1][C][C][N][Ring1][=Branch1]
3.932939
0.304875
-2.4207
0
0.502839
8.79188
0.348985
[ -1, -1 ]
[ 3, 7 ]
CN1CC[NH+](CC(N)=O)CC1
COCCNC(C)=O
CCOC
CN1CC[NH2+]CC1
7.307676
Cc1nc(N(C)C)ncc1C(=O)N(CC1CCC1)C[C@@H]1CCCO1
O=C(c1cncnc1)N(CC1CCC1)C[C@@H]1CCCO1
[C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1]
3.030988
0.562575
2.27232
0.538184
0.799701
7.307676
0.163459
[ 9, 17 ]
[ 9, 17 ]
O=CN(CC1CCC1)C[C@@H]1CCCO1
Cc1nc(N(C)C)ncc1C(=O)NCC1CCC1
Cc1ccnc(N(C)C)n1
C[C@@H]1CCCO1
9.496778
COc1ccc(/C=N/CC[C@]2(O)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1
C(=N/CCC1CC[NH2+]CC1)\c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=N][/C][C][C@][Branch1][C][O][C][C@H1][Branch1][C][C][N@H1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2]
[C][=Branch1][N][=N][/C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
4.659975
0.09715
1.1783
0.40419
0.802574
9.496778
0.437097
[ -1, -1 ]
[ 5, 9 ]
C=NCC[C@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C
CC/N=C/c1ccc(OC)cc1
COc1ccccc1
C[C@H]1C[N@@H+](C)[C@@H](C)C[C@H]1O
9.309921
COc1ccc([C@@H]2CC3=NC(=O)C[C@H](C(=O)Nc4cccc(C)c4)C3=C(O)C2)cc1
O=C1C[C@H](C(=O)Nc2ccccc2)C2=CC[C@H](c3ccccc3)CC2=N1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][C][=N][C][=Branch1][C][=O][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][P][=C][Branch1][C][O][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[O][=C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch2]
3.360359
0.468469
4.31932
0.788898
0.7944
9.309921
0.41374
[ 5, 16 ]
[ 5, 13 ]
Cc1cccc(NC(=O)[C@H]2CC(=O)N=C3CCCC(O)=C32)c1
COc1ccc([C@@H]2CC3=NC(=O)CCC3=C(O)C2)cc1
COc1ccccc1
Cc1cccc(NC=O)c1
7.351491
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(Cl)cc2C)cc1
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C]
[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][S][C][C][C][C][C][Ring1][Branch1]
2.433836
0.73319
4.94414
0.865425
0.515782
7.351491
0.168936
[ 4, 13 ]
[ 7, 8 ]
Cc1cc(Cl)ccc1NCC(=O)NCCSC1CCCC1
Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1
Cc1ccc([SH](=O)=O)cc1
CC(=O)NCCSC1CCCC1
7.264138
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1
[O][=C][Branch2][Ring1][#Branch2][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][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][#Branch2][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][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
1.983111
0.861968
2.6722
0.587161
0.817525
7.264138
0.158017
[ 1, 5 ]
[ 5, 16 ]
O=C(C1CCNCC1)N1CCc2ccccc2C1
O=CC1CCN(S(=O)(=O)c2ccccc2)CC1
O=[SH](=O)c1ccccc1
c1ccc2c(c1)CCNC2
8.950466
COCc1noc(CCNC(=O)[C@H]2CCC(=O)N(C3CCCC3)C2)n1
O=C(NCCc1ncno1)[C@H]1CCC(=O)N(C2CCCC2)C1
[C][O][C][C][=N][O][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][C][=N][C][=N][O][Ring1][Branch1][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N]
2.956939
0.583732
1.0559
0.389199
0.789463
8.950466
0.368808
[ -1, -1 ]
[ 6, 11 ]
9.666329
O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
O=S(=O)(c1ccccc1)c1cnn2ccc(-c3ccccc3)nc12
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Ring1][Ring1][S]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][#C][Ring1][N]
2.361996
0.753715
4.2479
0.78015
0.513124
9.666329
0.458291
[ 8, 19 ]
[ 8, 19 ]
9.443676
COc1ccc(-n2cc(C[N@@H+](C)CCN3CCOCC3)c(-c3cccc(F)c3)n2)cc1
c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCN2CCOCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=C][Branch1][S][C][N@@H1+1][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N]
[C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][NH2+1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O]
3.437399
0.446457
2.0339
0.508983
0.599997
9.443676
0.43046
[ 5, 11 ]
[ 8, 20 ]
COc1ccc(-n2ccc(-c3cccc(F)c3)n2)cc1
COc1ccc(-n2cc(C[N@@H+](C)CCN3CCOCC3)cn2)cc1
C[NH+](C)CCN1CCOCC1
Fc1ccccc1
7.414672
COc1ncnc(C)c1-c1ccc(N2CCOCC2)cc1
c1ncc(-c2ccc(N3CCOCC3)cc2)cn1
[C][O][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
[C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][Ring2][Ring1][C]
2.217588
0.794975
2.29722
0.541234
0.865697
7.414672
0.176834
[ 8, 12 ]
[ 8, 12 ]
c1ccc(N2CCOCC2)cc1
COc1ncnc(C)c1-c1ccccc1
COc1cc(C)ncn1
C1COCCN1
8.408591
COc1ccc(Br)cc1C(=O)CCC(=O)N1c2ccccc2C[C@@H]1C
O=C(CCC(=O)N1CCc2ccccc21)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C]
[O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.579723
0.691508
4.3984
0.798583
0.697007
8.408591
0.301074
[ 8, 14 ]
[ 8, 14 ]
C[C@H]1Cc2ccccc2N1C(=O)CCC=O
COc1ccc(Br)cc1C(=O)CCC=O
COc1ccc(Br)cc1
C[C@H]1Cc2ccccc2N1
8.26573
C[C@H]1Cc2cc(-n3ccnc3-c3c(F)cc(F)cc3F)ccc2O1
c1ccc(-c2nccn2-c2ccc3c(c2)CCO3)cc1
[C][C@H1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
3.014935
0.567161
4.28
0.784082
0.701152
8.26573
0.283216
[ -1, -1 ]
[ 5, 10 ]
Fc1cc(F)c(-c2ncc[nH]2)c(F)c1
C[C@H]1Cc2cc(-n3ccnc3)ccc2O1
C[C@H]1Cc2ccccc2O1
Fc1cc(F)cc(F)c1
7.10414
CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)C1CCC(OC)CC1
O=C(NCc1ccccc1)C1CCCCC1
[C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
2.751233
0.642505
4.2
0.774284
0.750465
7.10414
0.138017
[ 2, 15 ]
[ 2, 15 ]
CCCN(CC)C(=O)C1CCC(OC)CC1
CC[C@@H](c1ccc(OC)cc1)N(C=O)CC
COc1ccccc1
COC1CCCCC1
10.59428
C=CCN1C(=O)/C(=C\c2c(C)[nH]c3ccc(C)cc23)SC1=S
O=C1NC(=S)S/C1=C/c1c[nH]c2ccccc12
[C][=C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][\C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1][S][C][Ring2][Ring1][C][=S]
[O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
2.588825
0.688907
4.17194
0.770847
0.521701
10.59428
0.574285
[ -1, -1 ]
[ 2, 7 ]
9.661469
C[NH2+][C@H](CC(C)C)C(=O)N1CCC(c2ccnc(O)c2)CC1
c1cc(C2CCNCC2)ccn1
[C][NH2+1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=N]
[C][=C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=N][Ring1][N]
3.82972
0.334366
1.1011
0.394735
0.855693
9.661469
0.457684
[ 6, 12 ]
[ 6, 12 ]
O=CN1CCC(c2ccnc(O)c2)CC1
C[NH2+][C@H](CC(C)C)C(=O)N1CCCCC1
C[NH2+]CCC(C)C
Oc1ccccn1
6.192956
COc1ccc(-n2c(N)c(C#N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc32)cc1
c1ccc(-n2ccc3nc4ccccc4nc32)cc1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N][=C][Ring1][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
2.741205
0.64537
2.85258
0.609253
0.394765
6.192956
0.024119
[ -1, -1 ]
[ 16, 20 ]
11.467032
Nc1nnc(S[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1
O=C(NC[C@H]1CCCO1)[C@H](Sc1nncs1)c1ccccc1
[N][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.092961
0.544868
2.2489
0.535316
0.776759
11.467032
0.683379
[ 4, 15 ]
[ 5, 8 ]
O=C(Cc1ccccc1)NC[C@H]1CCCO1
Nc1nnc(S[C@@H](C=O)c2ccccc2)s1
Nc1nnc(S)s1
NC[C@H]1CCCO1
7.51926
Cn1ncc(C[NH+]2CCC3(CC2)CN(CCOc2ccccc2)C(=O)O3)c1C1CC1
O=C1OC2(CC[NH+](Cc3cn[nH]c3C3CC3)CC2)CN1CCOc1ccccc1
[C][N][N][=C][C][Branch2][Ring2][C][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][P][=C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring1]
[O][=C][O][C][Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][=C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#C][C][N][Ring2][Ring1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.090825
0.259764
1.7462
0.473746
0.754168
7.51926
0.189908
[ 4, 13 ]
[ 5, 13 ]
O=C1OC2(CC[NH2+]CC2)CN1CCOc1ccccc1
Cn1ncc(C[NH+]2CCC3(CC2)CNC(=O)O3)c1C1CC1
Cc1cnn(C)c1C1CC1
CCOc1ccccc1
9.84338
O=C(CCCCCNC(=O)c1cnccn1)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21
O=C(CCCCCNC(=O)c1cnccn1)N[C@H]1CCCc2c1[nH]c1ccccc21
[O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
3.053811
0.556054
4.0953
0.76146
0.459916
9.84338
0.480423
[ 9, 16 ]
[ 6, 16 ]
CCCCCC(=O)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21
NC(=O)CCCCCNC(=O)c1cnccn1
NC(=O)c1cnccn1
Clc1cccc2c3c([nH]c12)CCCC3
7.081098
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)C[NH+]3CCOCC3)C2)n1
O=C(C[NH+]1CCOCC1)N1CCC[C@H](c2ncncc2-c2ccccc2)C1
[C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][P][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
3.943859
0.301755
1.4841
0.441644
0.756543
7.081098
0.135137
[ 6, 19 ]
[ 14, 22 ]
O=C(C[NH+]1CCOCC1)N1CCCCC1
CC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1
CN(C)c1ncc(-c2ccc(Cl)cc2)cn1
C1COCC[NH2+]1
7.900711
COc1ccc(F)cc1C[S@](=O)Cc1ccc(-n2cccn2)cc1
O=[S@@](Cc1ccccc1)Cc1ccc(-n2cccn2)cc1
[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
[O][=S@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
2.795274
0.629922
3.4689
0.684739
0.687688
7.900711
0.237589
[ -1, -1 ]
[ 9, 16 ]
O=[SH]Cc1ccc(-n2cccn2)cc1
COc1ccc(F)cc1C[S@](=O)Cc1ccccc1
COc1ccc(F)cc1C
c1cn[nH]c1
10.999545
CCOC(=O)CSC1=[NH+]c2ccccc2C2=[NH+][C@@H](Cc3ccccc3)C(=O)N12
O=C1[C@H](Cc2ccccc2)[NH+]=C2c3ccccc3[NH+]=CN12
[C][C][O][C][=Branch1][C][=O][C][S][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring1][=N]
[O][=C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][N][Ring2][Ring1][Ring2][Ring1][#Branch2]
4.195316
0.22991
-0.6547
0.179687
0.659927
10.999545
0.624943
[ 5, 17 ]
[ 6, 17 ]
9.747543
c1ccc(C[N@H+]2CCC3(CC[NH+](Cc4nccs4)CC3)C2)nc1
c1ccc(C[N@H+]2CCC3(CC[NH+](Cc4nccs4)CC3)C2)nc1
[C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1]
5.630932
0
0.192
0.283389
0.839483
9.747543
0.468443
[ 3, 11 ]
[ 4, 11 ]
c1csc(C[NH+]2CCC3(CC[NH2+]C3)CC2)n1
c1ccc(C[N@H+]2CCC3(CC[NH2+]CC3)C2)nc1
Cc1ccccn1
Cc1nccs1
9.908335
O=C(Nc1ccccn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
O=C(Nc1ccccn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][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][=N][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]
2.468447
0.723301
2.9276
0.618442
0.699608
9.908335
0.488542
[ 2, 16 ]
[ 8, 16 ]
O=C1c2ccccc2C(=O)N1CCc1ccccc1
O=C(CCc1ccccc1)Nc1ccccn1
O=CNc1ccccn1
O=C1NC(=O)c2ccccc21
10.315521
O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1
O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2)C(=O)N1Cc1ccccc1
[O][=C][C@@H1][C@H1][Branch2][Ring2][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][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][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][C@@H1][C@H1][Branch2][Ring1][Branch2][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.271734
0.49379
4.7521
0.841904
0.536345
10.315521
0.53944
[ 5, 12 ]
[ 12, 25 ]
6.860858
O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1
S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1Cc1ccncc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Ring1][Branch1][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Ring1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C]
[S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
3.86359
0.324689
2.8035
0.603242
0.448514
6.860858
0.107607
[ 6, 23 ]
[ 11, 13 ]
7.943833
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(Br)cn1)C2
C=C1C[C@H]2CC[C@]1(C(=O)Nc1ccccn1)C2
[C][=C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][#C]
[C][=C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]
4.194096
0.230258
4.1651
0.770009
0.824623
7.943833
0.242979
[ -1, -1 ]
[ 8, 11 ]
O=CNc1ccc(Br)cn1
C=C1C(C)(C)[C@H]2CC[C@]1(C(N)=O)C2
C=C1[C@@H]2CC[C@@H](C2)C1(C)C
Brc1cccnc1
11.177621
O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1
O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1
[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.010315
0.854196
2.2494
0.535377
0.732249
11.177621
0.647203
[ 3, 14 ]
[ 3, 14 ]
CCC(=O)NCCc1cccnc1
CNC(=O)CCc1nc2ccccc2[nH]1
c1ccc2[nH]cnc2c1
Cc1cccnc1
9.143687
CCS[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)CCC(=O)N3)C1
O=C1CCc2cc(C(=O)NC3CCCCC3)ccc2N1
[C][C][S][C@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][Ring2]
[O][=C][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1]
3.21288
0.510606
3.3654
0.672063
0.888652
9.143687
0.392961
[ -1, -1 ]
[ 7, 10 ]
6.079465
O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1
O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N]
1.999433
0.857305
3.901
0.737662
0.798554
6.079465
0.009933
[ 1, 8 ]
[ 1, 8 ]
O=CC1(c2ccccc2)CCCCC1
O=C(C1CCCCC1)N1CCCCC1
C1CCNCC1
c1ccccc1
8.922067
COc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CCCC2)c(C)c1
O=C(Nc1ccccc1)[C@@H]1CSCN1C(=O)C1CCCC1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1]
2.636473
0.675293
3.03382
0.631451
0.90855
8.922067
0.365258
[ 5, 13 ]
[ 6, 13 ]
O=C[C@@H]1CSCN1C(=O)C1CCCC1
COc1ccc(NC(=O)[C@@H]2CSCN2)c(C)c1
COc1ccc(N)c(C)c1
O=CC1CCCC1
10.871284
C[C@@H]1C[C@H]([N@@H+]2CCC[C@H](c3ccn[nH]3)C2)C(=O)O1
O=C1OCC[C@@H]1[N@@H+]1CCC[C@H](c2ccn[nH]2)C1
[C][C@@H1][C][C@H1][Branch2][Ring1][C][N@@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][C][=Branch1][C][=O][O][Ring1][P]
[O][=C][O][C][C][C@@H1][Ring1][Branch1][N@@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O]
5.340518
0
-0.124
0.244686
0.719265
10.871284
0.60891
[ -1, -1 ]
[ 3, 8 ]
c1cc([C@H]2CCC[NH2+]C2)[nH]n1
C[C@@H]1C[C@H]([NH+]2CCCCC2)C(=O)O1
C[C@@H]1CCC(=O)O1
c1cn[nH]c1
7.430765
Cc1cccc(CNC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)c1
O=C(NCc1ccccc1)c1cnc(Nc2ccccn2)s1
[C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][=Ring1][=N][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][N]
2.17621
0.806797
4.48194
0.808815
0.692407
7.430765
0.178846
[ 7, 12 ]
[ 6, 12 ]
Cc1nc(Nc2ccc(Cl)cn2)sc1C(N)=O
Cc1cccc(CNC(=O)c2scnc2C)c1
Cc1cccc(C)c1
Nc1ccc(Cl)cn1
7.61194
CCc1nnsc1C(=O)N1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1
O=C(c1cnns1)N1CCc2ncnc(C(=O)N3CCCC3)c2C1
[C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][Ring1][N][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][Ring2][Ring1][Ring1]
[O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][Ring1][P]
2.881846
0.605187
1.3667
0.427265
0.824865
7.61194
0.201492
[ 6, 18 ]
[ 8, 18 ]
CNc1nc2c(c(C(=O)N3CCCC3)n1)CNCC2
CCc1nnsc1C(=O)N1CCc2nc(NC)ncc2C1
CCc1nnsc1C=O
O=CN1CCCC1
6.441188
O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc([N+](=O)[O-])cc1
O=C(Nc1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.527151
0.706528
3.4457
0.681898
0.614066
6.441188
0.055149
[ -1, -1 ]
[ 2, 15 ]
NC(=O)c1ccc([N+](=O)[O-])cc1
O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccccc1
[O-]c1c(Br)cccc1Br
O=[NH+][O-]
9.370959
O=C(Cn1ccc2ccc(Br)cc21)NCCCn1ccnc1
O=C(Cn1ccc2ccccc21)NCCCn1ccnc1
[O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1]
[O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1]
2.335174
0.761379
2.8068
0.603646
0.686797
9.370959
0.42137
[ 2, 15 ]
[ 2, 16 ]
CC(=O)NCCCn1ccnc1
CCCNC(=O)Cn1ccc2ccc(Br)cc21
Brc1ccc2cc[nH]c2c1
c1c[nH]cn1
8.958958
Cc1ccc(C[C@H](C(=O)[O-])[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1
O=C(CCCc1ccccc1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.092831
0.544905
3.14024
0.644486
0.861979
8.958958
0.36987
[ 5, 14 ]
[ 5, 11 ]
Cc1c(Cl)cccc1NC(=O)[C@@H](C)CC(=O)[O-]
CC[C@H](Cc1ccc(C)cc1)C(=O)[O-]
Cc1ccc(C)cc1
Cc1c(Cl)cccc1NC=O
7.151896
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)cc1C
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(C[NH+]2CCOCC2)c1
[C][C][=C][C][=C][Branch2][Ring2][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][S][C]
[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N]
2.999939
0.571446
2.77164
0.59934
0.485278
7.151896
0.143987
[ 5, 20 ]
[ 8, 20 ]
O=C(Nc1ccccc1)c1cccc(C[NH+]2CCOCC2)c1
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1C
Cc1ccc(N[SH](=O)=O)cc1C
C[NH+]1CCOCC1
6.175136
CN1CC[C@@H]2CN(S(=O)(=O)c3cccnc3C(F)(F)F)C[C@@H]2C1=O
O=C1NCC[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]12
[C][N][C][C][C@@H1][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O]
[O][=C][N][C][C][C@@H1][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][Ring1][=C]
3.569138
0.408818
1.1992
0.40675
0.791724
6.175136
0.021892
[ -1, -1 ]
[ 6, 15 ]
O=[SH](=O)c1cccnc1C(F)(F)F
CN1CC[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1=O
CN1CC[C@@H]2CNC[C@@H]2C1=O
FC(F)F
8.188277
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCSc1cccc2ccccc12
O=C1NC(=S)NC(=O)C1=Cc1ccc(OCCSc2cccc3ccccc23)cc1
[C][C][O][C][=C][C][Branch1][P][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][=O][=C][C][=C][Ring1][S][O][C][C][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
[O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
2.567122
0.695108
4.3239
0.789459
0.165091
8.188277
0.273535
[ 6, 20 ]
[ 6, 20 ]
CCOc1cc(C)ccc1OCCSc1cccc2ccccc12
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC
O=C1CC(=O)NC(=S)N1
CSc1cccc2ccccc12
8.23251
O=C1NC2(CC[NH+](Cc3ccco3)CC2)C[C@H]1c1cccnc1
O=C1NC2(CC[NH+](Cc3ccco3)CC2)C[C@H]1c1cccnc1
[O][=C][N][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][N][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1]
4.818946
0.05173
0.8958
0.36959
0.885031
8.23251
0.279064
[ 6, 16 ]
[ 6, 16 ]
O=C1NC2(CC[NH2+]CC2)C[C@H]1c1cccnc1
O=C1CCC2(CC[NH+](Cc3ccco3)CC2)N1
Cc1ccco1
c1ccncc1
6.924853
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)cc1)S(C)(=O)=O
O=C(CNc1ccccc1)Nc1ccccc1
[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.159591
0.811546
2.7706
0.599213
0.503624
6.924853
0.115607
[ 10, 12 ]
[ 5, 11 ]
COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(C)(=O)=O
COc1ccc([N+](=O)[O-])cc1NS(C)(=O)=O
O=[NH+][O-]
CC(=O)Nc1ccc(Br)cc1
7.374083
O=C(Nc1nnc(-c2ccccn2)s1)[C@@H]1CC(=O)N(CCc2ccccc2)C1
O=C(Nc1nnc(-c2ccccn2)s1)[C@@H]1CC(=O)N(CCc2ccccc2)C1
[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
2.701158
0.656812
2.6298
0.581968
0.695523
7.374083
0.17176
[ 1, 18 ]
[ 1, 18 ]
O=C[C@@H]1CC(=O)N(CCc2ccccc2)C1
O=C1C[C@@H](C(=O)Nc2nnc(-c3ccccn3)s2)CN1
Nc1nnc(-c2ccccn2)s1
CCc1ccccc1
9.127633
O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2
[O][=C][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][/C][Ring1][#C][=C][\C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2]
[O][=C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2]
2.52772
0.706366
4.4231
0.801608
0.380431
9.127633
0.390954
[ 5, 16 ]
[ 5, 15 ]
O=C1NC(=S)NC(=O)C1=Cc1ccc2c3c(cccc13)CC2
O=C1CC(=O)N(c2ccccc2Cl)C(=S)N1
Clc1ccccc1
Cc1ccc2c3c(cccc13)CC2
8.674454
OCCn1ccnc1-c1ccc2c(c1)Cc1ccccc1-2
c1ccc2c(c1)Cc1cc(-c3ncc[nH]3)ccc1-2
[O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][O][Ring1][#C]
2.266587
0.780975
3.1136
0.641223
0.624102
8.674454
0.334307
[ -1, -1 ]
[ 2, 7 ]
c1ccc2c(c1)Cc1cc(-c3ncc[nH]3)ccc1-2
OCCn1ccnc1
CCO
c1ccc2c(c1)Cc1ccccc1-2
9.62455
CC[C@H](C)NC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
c1ccc(-n2ccc3nc4ccccc4nc32)cc1
[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
2.729347
0.648758
3.6928
0.712162
0.542708
9.62455
0.453069
[ 6, 10 ]
[ 6, 10 ]
COc1cccc(-n2c(N)cc3nc4ccccc4nc32)c1
CC[C@H](C)NC(=O)c1c(N)[nH]c2nc3ccccc3nc12
CC[C@H](C)NC=O
COc1ccccc1
10.639061
Nc1ccc(O)cc1C(=O)N[C@@H]1CCC[N@H+](Cc2ccccc2F)C1
O=C(N[C@@H]1CCC[N@H+](Cc2ccccc2)C1)c1ccccc1
[N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N@H1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C]
[O][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.967382
0.295034
1.0908
0.393473
0.495183
10.639061
0.579883
[ 7, 15 ]
[ 10, 15 ]
Fc1ccccc1C[NH+]1CCCCC1
Nc1ccc(O)cc1C(=O)N[C@@H]1CCC[NH2+]C1
NC(=O)c1cc(O)ccc1N
Cc1ccccc1F
9.571989
COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1
O=C(Cc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.631691
0.67666
3.79644
0.724856
0.738407
9.571989
0.446499
[ 6, 11 ]
[ 8, 19 ]
COc1cccc(CN[C@@H](C)C(=O)NC(C)C)c1
COc1cccc(CNC(=O)Cc2ccc(C)c(C)c2)c1
Cc1ccc(CC=O)cc1C
CCC(=O)NC(C)C
8.739473
O=C(NC1CC1)c1cccc(-n2ccc3ccccc32)c1
O=C(NC1CC1)c1cccc(-n2ccc3ccccc32)c1
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C]
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C]
1.896443
0.886731
3.5227
0.691329
0.779939
8.739473
0.342434
[ 5, 10 ]
[ 5, 10 ]
8.878301
Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])ccc2Cl)n1
O=C(Nc1ccccn1)c1cccc(NC(=O)C2CCCCC2)c1
[C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][C][Cl][=N][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]
3.212876
0.510607
2.79052
0.601652
0.780904
8.878301
0.359788
[ 8, 14 ]
[ 8, 14 ]
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1
Cc1cccc(NC(=O)c2cc(NC=O)ccc2Cl)n1
Cc1cccc(NC=O)n1
O=C([O-])C1CCCCC1
10.646252
Cc1nn(CCO)c(C)c1-c1nc2c(cnn2Cc2cccc(Cl)c2)[nH]1
c1ccc(Cn2ncc3[nH]c(-c4cn[nH]c4)nc32)cc1
[C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][=N][C][=C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][Ring1][S]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=C][C][NH1][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
2.724778
0.650063
2.93374
0.619194
0.565337
10.646252
0.580782
[ 9, 16 ]
[ 9, 16 ]
Clc1cccc(Cn2ncc3[nH]cnc32)c1
Cc1nn(CCO)c(C)c1-c1nc2[nH]ncc2[nH]1
Cc1cc(C)n(CCO)n1
Cc1cccc(Cl)c1
10.773505
N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccco4)C3)C2)n1
c1ccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccco4)C3)C2)nc1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C@@H1][C][O][C@][Branch1][P][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][O][N][C@@H1][C][O][C@][Branch1][P][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][C][Ring1][#C][N][=C][Ring2][Ring1][=Branch1]
5.272201
0
0.97468
0.379251
0.876174
10.773505
0.596688
[ 6, 14 ]
[ 7, 14 ]
c1coc(C[N@H+]2CC[C@@]3(CCCO3)C2)c1
N#Cc1cccc(N[C@@H]2CO[C@]3(CC[NH2+]C3)C2)n1
N#Cc1cccc(N)n1
Cc1ccco1
11.770813
[NH3+][C@@H](C(=O)N1CCN(C(=O)CCC2CCCC2)CC1)c1ccccc1
O=C(CCC1CCCC1)N1CCN(C(=O)Cc2ccccc2)CC1
[NH3+1][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
2.952754
0.584927
1.6108
0.457162
0.881635
11.770813
0.721352
[ 1, 7 ]
[ 1, 7 ]
O=CN1CCN(C(=O)CCC2CCCC2)CC1
[NH3+][C@@H](C(=O)N1CCNCC1)c1ccccc1
[NH3+]Cc1ccccc1
O=CCCC1CCCC1
9.15703
CCn1ncc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@H]2C3)c1C
O=C(NC[C@H]1C[C@@H]2CC[C@H]1C2)c1cn[nH]c1
[C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][P][C]
[O][=C][Branch1][=C][N][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
4.211441
0.225303
2.76592
0.598639
0.918152
9.15703
0.394629
[ -1, -1 ]
[ 5, 10 ]
C[C@@H](NC=O)[C@H]1C[C@@H]2CC[C@H]1C2
CCNC(=O)c1cnn(CC)c1C
CCn1nccc1C
C1C[C@H]2CC[C@@H]1C2
9.363247
Cn1ccnc1SCC(=O)Nc1cccc(O)c1
O=C(CSc1ncc[nH]1)Nc1ccccc1
[C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][S][C][=N][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.994044
0.858844
1.8565
0.487255
0.826183
9.363247
0.420406
[ -1, -1 ]
[ 5, 10 ]
O=C(CS)Nc1cccc(O)c1
Cn1ccnc1SCC(N)=O
Cn1ccnc1
Oc1ccccc1
7.993205
Cc1ccccc1-n1c(C)cc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c1C
O=C(COC(=O)c1ccn(-c2ccccc2)c1)NCC(=O)Nc1ccccc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][Branch2][C]
[O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.184765
0.804353
4.07676
0.759189
0.480934
7.993205
0.249151
[ 6, 22 ]
[ 11, 19 ]
O=COCC(=O)NCC(=O)Nc1ccccc1Br
CNC(=O)COC(=O)c1cc(C)n(-c2ccccc2C)c1C
Cc1ccccc1-n1c(C)ccc1C
O=CNc1ccccc1Br
11.124061
O=C(NCCc1cnn[nH]1)c1cc(Cl)c[nH]1
O=C(NCCc1cnn[nH]1)c1ccc[nH]1
[O][=C][Branch1][O][N][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1]
3.179929
0.52002
0.7587
0.352798
0.73624
11.124061
0.640508
[ -1, -1 ]
[ 4, 9 ]
CCNC(=O)c1cc(Cl)c[nH]1
O=CNCCc1cnn[nH]1
c1c[nH]nn1
Clc1cc[nH]c1
9.318089
COc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
O=C(NCc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.782927
0.63345
1.52292
0.446399
0.592145
9.318089
0.414761
[ 5, 13 ]
[ 5, 13 ]
Cc1ccc(C(=O)NCCC(=O)[O-])cc1[N+](=O)[O-]
COc1ccc([C@H](CC(=O)[O-])NC=O)cc1
COc1ccccc1
Cc1ccccc1[N+](=O)[O-]
8.146818
CCCOC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1
O=C([C@H]1CCC[N@@H+](C2CCNCC2)C1)N1CCOCC1
[C][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N@@H1+1][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Ring1][C@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1]
4.155608
0.241255
0.1511
0.27838
0.767416
8.146818
0.268352
[ 5, 16 ]
[ 9, 14 ]
O=C([C@H]1CCC[NH2+]C1)N1CCOCC1
CCCOC(=O)N1CCC([NH+]2CCCCC2)CC1
CCCOC(=O)N1CCCCC1
O=CN1CCOCC1
8.778307
CCOc1ccc(/[NH+]=C2\S[C@H](Cc3ccccc3OCC)C(=O)N2CC)cc1
O=C1N/C(=[NH+]/c2ccccc2)S[C@@H]1Cc1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][N][/NH1+1][=C][\S][C@H1][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][C][=C][Ring2][Ring1][=Branch2]
[O][=C][N][/C][=Branch1][#Branch2][=NH1+1][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.562326
0.410764
2.7587
0.597755
0.741688
8.778307
0.347288
[ 6, 11 ]
[ 7, 10 ]
6.769718
COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC)c(OC)c3)CO2)cc1
O=C(Nc1ccccc1)C1COC(c2ccccc2)OC1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][O][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][N]
2.327712
0.763511
3.4028
0.676644
0.818822
6.769718
0.096215
[ 5, 13 ]
[ 5, 12 ]
7.480833
O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CC[NH+](Cc2ccncc2)CC1
O=C(CN1CCN(c2ccccc2)C1=O)N1CC[NH+](Cc2ccncc2)CC1
[O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
[O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
3.332052
0.476556
0.9043
0.370631
0.790552
7.480833
0.185104
[ 1, 19 ]
[ 2, 19 ]
CC(=O)N1CC[NH+](Cc2ccncc2)CC1
O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CC[NH2+]CC1
O=C1NCCN1c1ccc(Cl)cc1
Cc1ccncc1
9.514552
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nccs1
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nccs1
[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1]
[O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1]
2.043509
0.844712
4.1216
0.764681
0.49896
9.514552
0.439319
[ 1, 7 ]
[ 2, 7 ]
7.410938
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)[O-]
c1ccc2c(c1)OCCO2
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
2.995973
0.572579
-0.4894
0.199933
0.786169
7.410938
0.176367
[ -1, -1 ]
[ 3, 7 ]
NS(=O)(=O)c1ccc2c(c1)OCCO2
CC(C)[C@@H](N[SH](=O)=O)C(=O)[O-]
CC(C)CC(=O)[O-]
c1ccc2c(c1)OCCO2
7.335618
O=C([C@@H]1CCOC1)N1CCC[C@@]2(CCC(=O)N2Cc2ccncc2)CC1
O=C([C@@H]1CCOC1)N1CCC[C@@]2(CCC(=O)N2Cc2ccncc2)CC1
[O][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]
[O][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]
3.826847
0.335187
1.9918
0.503826
0.829963
7.335618
0.166952
[ 6, 16 ]
[ 6, 16 ]
O=C1CC[C@@]2(CCCNCC2)N1Cc1ccncc1
O=C1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)N1
O=C[C@@H]1CCOC1
Cc1ccncc1
6.004687
COCC(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
O=S1(=O)Cc2c[nH]nc2C1
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=N]
[O][=S][=Branch1][C][=O][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2]
2.951254
0.585356
0.6514
0.339656
0.885033
6.004687
0.000586
[ -1, -1 ]
[ 5, 10 ]
CC(C)(C)n1cc2c(n1)CS(=O)(=O)C2
COCC(=O)Nc1[nH]nc2c1CS(=O)(=O)C2
COCC(N)=O
CC(C)C
11.34053
COc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccccc3O)C2)c1
c1ccc(C2=NN[C@H](c3ccccc3)C2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][C][C][=N][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][Ring1][P]
3.068778
0.551778
1.6086
0.456893
0.835572
11.34053
0.667566
[ 6, 17 ]
[ 9, 17 ]
10.740213
CCCn1c(C)c(CC(=O)NC[C@]2(C)CC[N@H+](C)C2)c2c1CC(C)(C)CC2=O
O=C(Cc1c[nH]c2c1C(=O)CCC2)NCC1CC[NH2+]C1
[C][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N@H1+1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O]
[O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][N][C][C][C][C][NH2+1][C][Ring1][Branch1]
4.447757
0.157784
1.94502
0.498097
0.782587
10.740213
0.592527
[ -1, -1 ]
[ 6, 11 ]
CC(=O)NC[C@]1(C)CC[N@H+](C)C1
CCCn1c(C)c(CC(=O)NC)c2c1CC(C)(C)CC2=O
CCCn1c(C)cc2c1CC(C)(C)CC2=O
C[C@@H]1CC[N@H+](C)C1
8.890976
CCCCCC(=O)Nc1noc2ccccc12
c1ccc2oncc2c1
[C][C][C][C][C][C][=Branch1][C][=O][N][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
[C][=C][C][=C][O][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
1.982017
0.862281
3.3466
0.66976
0.804138
8.890976
0.361372
[ -1, -1 ]
[ 3, 7 ]
CC(=O)Nc1noc2ccccc12
CCCCCC(N)=O
CCCC
c1ccc2oncc2c1
8.08362
COc1ccccc1OCC(=O)Nc1nc(-c2cccs2)ns1
O=C(COc1ccccc1)Nc1nc(-c2cccs2)ns1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring1][#Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring1][#Branch2]
2.168846
0.808901
3.2927
0.663159
0.740557
8.08362
0.260453
[ -1, -1 ]
[ 9, 15 ]
O=CNc1nc(-c2cccs2)ns1
COc1ccccc1OCC(=O)Nc1ncns1
COc1ccccc1OC
c1ccsc1
10.155869
O=C([O-])[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1cccc(F)c1
O=C(c1ccccc1)N1CC[C@H](c2ccccc2)C1
[O][=C][Branch1][C][O-1][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O]
3.080524
0.548422
2.0848
0.515217
0.854618
10.155869
0.519484
[ 5, 16 ]
[ 5, 16 ]
O=C([O-])[C@@H]1CNC[C@H]1c1cccc(F)c1
O=C([O-])[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1
O=Cc1ccc(Cl)cc1
Fc1ccccc1
8.748916
CCOC(=O)N1CC[NH+](C[C@@H](O)COC2CCC(C(C)(C)C)CC2)CC1
C1CCC(OCCC[NH+]2CCNCC2)CC1
[C][C][O][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C][O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1]
[C][C][C][C][Branch1][=N][O][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][S]
4.099184
0.257376
1.3258
0.422256
0.739333
8.748916
0.343614
[ -1, -1 ]
[ 8, 13 ]
C[C@@H](O)COC1CCC(C(C)(C)C)CC1
CCOC(=O)N1CC[NH+](C[C@@H](O)CO)CC1
CCOC(=O)N1CC[NH2+]CC1
CC(C)(C)C1CCCCC1
7.250685
CN(C)C(=O)N1CC[C@@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2
O=S1(=O)c2ccccc2O[C@@]2(CCNC2)CN1Cc1ccccn1
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1]
[O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][N][Ring1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
3.85414
0.327388
1.791
0.479233
0.745462
7.250685
0.156336
[ -1, -1 ]
[ 4, 11 ]
O=S1(=O)c2ccccc2O[C@@]2(CCNC2)CN1Cc1ccccn1
CN(C)C(=O)N1CC[C@]2(CNS(=O)(=O)c3ccccc3O2)C1
CN(C)C=O
Cc1ccccn1
9.674623
O[C@@]1(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)CCC[NH2+]C1
C1=C(c2ccccc2)CC[N@@H+](CC2CCC[NH2+]C2)C1
[O][C@@][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][C][NH2+1][C][Ring2][Ring1][Ring2]
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N@@H1+1][Branch1][#Branch2][C][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
5.16843
0
-0.414
0.209167
0.696242
9.674623
0.459328
[ 1, 6 ]
[ 1, 6 ]
C[N@H+]1CC=C(c2ccc(F)cc2)CC1
O[C@@]1(C[N@H+]2CC=CCC2)CCC[NH2+]C1
O[C@H]1CCC[NH2+]C1
Fc1ccccc1
9.615788
COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
O=S(=O)(NC1CCCCC1)c1ccccc1
[C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.152798
0.813486
2.47112
0.562533
0.665895
9.615788
0.451974
[ 7, 18 ]
[ 8, 18 ]
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1
COCCCNC(=O)CN(C1CCCCC1)[SH](=O)=O
COCCCNC(C)=O
Cc1ccccc1
6.161421
COc1ccc(CN(C)C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC
O=C(CNc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O][O][C]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.218284
0.794776
2.1456
0.522664
0.545102
6.161421
0.020178
[ 5, 12 ]
[ 6, 12 ]
8.45525
COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@H]3[C@H](c4ccc(F)cc4Cl)OCC[C@@]31C2
c1ccc([C@@H]2OCC[C@]34CC[C@H](C[C@@H]23)C4)cc1
[C][O][C][C][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@H1][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][O][C][C][C@@][Ring1][=C][Ring2][Ring1][Ring2][C][Ring1][P]
[C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][O][C][C][C@][C][C][C@H1][Branch1][#Branch1][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#Branch1][C][=C][Ring1][P]
5.387786
0
4.5142
0.812766
0.777597
8.45525
0.306906
[ 6, 14 ]
[ 6, 14 ]
CC1(C)C[C@@]23CCO[C@@H](c4ccc(F)cc4Cl)[C@@H]2C[C@@H]1C3
COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@H]3COCC[C@@]31C2
COCCC(N)=O
Fc1cccc(Cl)c1
9.564789
Clc1cccc([C@H](C[NH2+]Cc2cccnc2)N2CCOCC2)c1
c1ccc([C@H](C[NH2+]Cc2cccnc2)N2CCOCC2)cc1
[Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][N][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][N][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
3.421023
0.451136
1.8719
0.489141
0.877842
9.564789
0.445599
[ 5, 8 ]
[ 5, 7 ]
c1cncc(C[NH2+]CCN2CCOCC2)c1
C[C@@H](c1cccc(Cl)c1)N1CCOCC1
Clc1ccccc1
[NH3+]Cc1cccnc1
7.024983
COC(=O)Nc1cccc(NC(=O)OC)c1
c1ccccc1
[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Ring1][O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.719036
0.937418
2.0432
0.510122
0.805439
7.024983
0.128123
[ -1, -1 ]
[ 4, 9 ]
8.922585
O=[S@](c1ccccc1)C(c1ccccc1)c1ccccc1
O=[S@](c1ccccc1)C(c1ccccc1)c1ccccc1
[O][=S@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=S@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.482063
0.71941
4.5838
0.821291
0.68743
8.922585
0.365323
[ 7, 8 ]
[ 7, 8 ]
7.961284
COc1cc2c(cc1NC(=O)Cc1ccc(-n3cnnn3)cc1)oc1ccccc12
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc2c(c1)oc1ccccc12
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
2.286422
0.775308
3.7515
0.719352
0.483607
7.961284
0.245161
[ -1, -1 ]
[ 7, 15 ]
NC(=O)Cc1ccc(-n2cnnn2)cc1
COc1cc2c(cc1NC(=O)Cc1ccccc1)oc1ccccc12
COc1ccc2oc3ccccc3c2c1
c1nnn[nH]1
7.383577
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(C(C)(C)C)n2ncnc2n1
O=C(c1ccn2ncnc2n1)N1CCc2ccccc21
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=N]
[O][=C][Branch1][=C][C][C][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
2.84734
0.615046
1.5328
0.447609
0.696099
7.383577
0.172947
[ -1, -1 ]
[ 4, 15 ]
CC(C)(C)c1cc(C(=O)N2CCc3ccccc32)nc2ncnn12
CNS(=O)(=O)c1ccc2c(c1)CCN2C=O
CN[SH](=O)=O
CC(C)(C)c1ccnc2ncnn12
9.612543
O=C(C[N@H+]1CCc2ccccc2C1)N1CCCCC1
O=C(C[N@H+]1CCc2ccccc2C1)N1CCCCC1
[O][=C][Branch1][S][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][S][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1]
3.707539
0.369275
0.6401
0.338272
0.828165
9.612543
0.451568
[ -1, -1 ]
[ 2, 12 ]
CC(=O)N1CCCCC1
O=CC[N@H+]1CCc2ccccc2C1
c1ccc2c(c1)CC[NH2+]C2
C1CCNCC1
9.256102
Cc1cc(-c2ccc(C(=O)N(C)CCC[NH+](C)C)cc2)ccc1Cl
c1ccc(-c2ccccc2)cc1
[C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][Cl]
[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
2.809755
0.625784
2.92202
0.617758
0.855095
9.256102
0.407013
[ 3, 11 ]
[ 3, 9 ]
CN(CCC[NH+](C)C)C(=O)c1ccccc1
Cc1cc(-c2ccc(C=O)cc2)ccc1Cl
Cc1ccccc1Cl
CNCCC[NH+](C)C