Datasets:
jarod0411
/
cancer_linker

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smiles
stringlengths
17
80
scaffold_smiles
stringlengths
6
74
selfies
stringlengths
70
336
scaffold_selfies
stringlengths
26
283
QED
float64
0.2
0.94
DockingScore
float64
6.01
13.5
sa
float64
1.5
6.51
norm_sa
float64
0
1
sol
float64
-2.31
6.12
norm_sol
float64
0
1
qed
float64
0.2
0.94
dock
float64
6.01
13.5
norm_dock
float64
0
0.93
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
63
overlap_p2
stringlengths
0
60
seperate_p1
stringlengths
0
33
seperate_p2
stringlengths
0
34
O=C(c1cnccn1)N1C[C@H]2CC[C@@H](Cc3cccc(F)c3)[C@H]2C1
O=C(c1cnccn1)N1C[C@H]2CC[C@@H](Cc3ccccc3)[C@H]2C1
[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Ring1][=N][C][Ring1][S]
[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C]
0.871466
7.191245
3.377731
0.463505
2.9566
0.621994
0.871466
7.191245
0.148906
[ 7, 13 ]
[ 7, 13 ]
Fc1cccc(C[C@@H]2CC[C@@H]3CNC[C@@H]32)c1
O=C(c1cnccn1)N1C[C@H]2CCC[C@H]2C1
O=Cc1cnccn1
Cc1cccc(F)c1
CSc1[nH+]cc(CNC(=O)c2ccccc2[C@H]2CC[NH2+]C2)n1C
O=C(NCc1c[nH+]c[nH]1)c1ccccc1[C@H]1CC[NH2+]C1
[C][S][C][=NH1+1][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][NH2+1][C][Ring1][Branch1][N][Ring2][Ring1][Ring2][C]
[O][=C][Branch1][#Branch2][N][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][NH2+1][C][Ring1][Branch1]
0.785217
8.948134
4.676325
0.092478
0.5418
0.326232
0.785217
8.948134
0.368517
[ -1, -1 ]
[ 5, 15 ]
CNC(=O)c1ccccc1[C@H]1CC[NH2+]C1
CSc1[nH+]cc(CNC(=O)c2ccccc2)n1C
CSc1[nH+]ccn1C
C1CC[NH2+]C1
CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccccn1
c1ccc(-n2ccc3c2ccn3Cc2ccccn2)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
0.499666
9.061196
2.361903
0.753742
4.1911
0.773193
0.499666
9.061196
0.38265
[ 11, 20 ]
[ 11, 20 ]
CCOC(=O)c1cc2[nH]ccc2n1Cc1ccccn1
CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1C
Fc1ccccc1
c1ccncc1
Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cc(C(=O)[O-])ccc21
c1ccc(N2CC[NH+](Cc3c[nH]c4ccccc34)CC2)nc1
[C][N][C][=C][Branch2][Ring2][=Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][S]
[C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][NH1+1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1]
0.53099
6.097514
4.436491
0.161003
-0.8483
0.155975
0.53099
6.097514
0.012189
[ 3, 11 ]
[ 3, 11 ]
O=C([O-])C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1
Cn1cc([C@H](C(=O)[O-])[NH+]2CCNCC2)c2cc(C(=O)[O-])ccc21
Cn1ccc2cc(C(=O)[O-])ccc21
FC(F)(F)c1cccnc1
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cc1
O=S(=O)([N-]c1ccccc1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.863829
9.19585
3.465231
0.438506
2.40602
0.554559
0.863829
9.19585
0.399481
[ -1, -1 ]
[ 4, 8 ]
C[C@H](c1cccs1)S(=O)(=O)CCO
c1ccsc1
[C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O]
[C][C][=C][S][C][=Ring1][Branch1]
0.829647
8.575589
3.295671
0.486951
1.2162
0.408832
0.829647
8.575589
0.321949
[ -1, -1 ]
[ 6, 9 ]
O=[SH](=O)CCO
C[C@H](c1cccs1)[SH](=O)=O
CCc1cccs1
CCO
O=C([O-])[C@H]1Cc2[nH]cnc2CN1C(=O)c1cnc2c(c1)CCCC2
O=C(c1cnc2c(c1)CCCC2)N1CCc2[nH]cnc2C1
[O][=C][Branch1][C][O-1][C@H1][C][C][NH1][C][=N][C][=Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch1][P][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2]
0.8372
10.993303
3.702325
0.370764
0.0005
0.259935
0.8372
10.993303
0.624163
[ -1, -1 ]
[ 2, 13 ]
O=C(c1cnc2c(c1)CCCC2)N1CCc2[nH]cnc2C1
O=CN1Cc2nc[nH]c2C[C@@H]1C(=O)[O-]
O=C[O-]
c1cnc2c(c1)CCCC2
CCC1CCC(C(=O)NCC(=O)N2CCO[C@@]3(C[NH2+]CCOC3)C2)CC1
O=C(NCC(=O)N1CCO[C@@]2(C[NH2+]CCOC2)C1)C1CCCCC1
[C][C][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch1][=Branch2][C][NH2+1][C][C][O][C][Ring1][#Branch1][C][Ring1][N][C][C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch1][=Branch2][C][NH2+1][C][C][O][C][Ring1][#Branch1][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1]
0.701389
8.533677
4.334458
0.190155
-0.4898
0.199884
0.701389
8.533677
0.31671
[ 5, 11 ]
[ 5, 11 ]
O=CNCC(=O)N1CCO[C@@]2(C[NH2+]CCOC2)C1
CCC1CCC(C(=O)NCC=O)CC1
CCC1CCCCC1
C1CO[C@]2(CN1)C[NH2+]CCOC2
Cc1cccc(C(=O)/C=C/c2cccc(Cl)c2)c1
O=C(/C=C/c1ccccc1)c1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][P]
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.58185
9.822577
1.764062
0.924554
4.54452
0.81648
0.58185
9.822577
0.477822
[ -1, -1 ]
[ 5, 9 ]
COc1ccc(CN(Cc2ccccn2)C(=O)[C@H]2CCC[N@H+]2C)cc1
O=C([C@H]1CCC[NH2+]1)N(Cc1ccccc1)Cc1ccccn1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N@H1+1][Ring1][Branch1][C][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][Branch2][C@H1][C][C][C][NH2+1][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
0.862141
7.467663
3.757729
0.354935
1.2961
0.418618
0.862141
7.467663
0.183458
[ 5, 7 ]
[ 6, 16 ]
C[N@@H+]1CCC[C@@H]1C(=O)NCc1ccccn1
COc1ccc(CN(C=O)Cc2ccccn2)cc1
COc1ccc(C)cc1
C[NH+]1CCCC1
O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1cccc(Cl)c1
O=C1N/C(=C\c2ccccc2)C(=O)N1c1ccccc1
[O][=C][N][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
[O][=C][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.630031
8.858697
2.215906
0.795455
4.4561
0.80565
0.630031
8.858697
0.357337
[ 3, 17 ]
[ 4, 17 ]
C=C1NC(=O)N(c2cccc(Cl)c2)C1=O
O=C1NC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)N1
FC(F)(F)c1ccccc1
Clc1ccccc1
COCC[NH2+]CCOc1cc(C)cc(C)c1
c1ccccc1
[C][O][C][C][NH2+1][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.698179
9.745469
3.261115
0.496824
0.89204
0.369129
0.698179
9.745469
0.468184
[ -1, -1 ]
[ 3, 7 ]
COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1
O=C(CNc1ccccc1)Nc1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.400536
7.732891
2.285738
0.775504
2.40294
0.554182
0.400536
7.732891
0.216611
[ 10, 14 ]
[ 9, 14 ]
Cc1c(N(CC(N)=O)S(C)(=O)=O)cccc1[N+](=O)[O-]
COC(=O)c1ccc(C)c(NC(=O)CNS(C)(=O)=O)c1
COC(=O)c1ccc(C)cc1
Cc1ccccc1[N+](=O)[O-]
Cc1ccc(-c2nn(-c3cccc(F)c3)cc2C[NH2+]Cc2ccco2)o1
c1ccc(-n2cc(C[NH2+]Cc3ccco3)c(-c3ccco3)n2)cc1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][N][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][Branch1][O][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
0.578222
9.039625
3.205937
0.51259
3.43642
0.680761
0.578222
9.039625
0.379953
[ 4, 18 ]
[ 4, 16 ]
Cc1cc([N+](=O)[O-])cc(Cl)c1N1CCCCC1
c1ccc(N2CCCCC2)cc1
[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N]
0.598964
9.71641
2.128688
0.820375
3.54692
0.694295
0.598964
9.71641
0.464551
[ -1, -1 ]
[ 3, 10 ]
Cc1cccc(Cl)c1N1CCCCC1
Cc1cc(Cl)cc([N+](=O)[O-])c1
O=[NH+][O-]
C1CCNCC1
CC(=O)N(CCC(=O)N1C[C@H](F)C[C@H]1C(N)=O)Cc1ccccc1
O=C(CCNCc1ccccc1)N1CCCC1
[C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][=N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
0.83637
6.0867
3.099108
0.543112
0.8495
0.363919
0.83637
6.0867
0.010837
[ 5, 16 ]
[ 5, 13 ]
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1C
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch1][C]
[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.841085
9.154828
2.003895
0.85603
2.87966
0.61257
0.841085
9.154828
0.394354
[ 5, 14 ]
[ 5, 11 ]
Cc1cccc(C)c1NC(=O)CN(C)[SH](=O)=O
COc1ccc(S(=O)(=O)N(C)C)cc1C
COc1ccccc1C
Cc1cccc(C)c1NC=O
COc1cc2c(cc1OC)C[N@H+](Cc1c(O)ccc3occ(C(=O)c4ccco4)c13)CC2
O=C(c1ccco1)c1coc2cccc(C[N@@H+]3CCc4ccccc4C3)c12
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N@H1+1][Branch2][Ring1][#C][C][C][=C][Branch1][C][O][C][=C][C][O][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=Ring1][N][C][C][Ring2][Ring1][N]
[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][O][C][=C][C][=C][C][Branch1][S][C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][Ring1][P]
0.453733
12.414865
3.966611
0.295254
3.1208
0.642105
0.453733
12.414865
0.801858
[ 11, 21 ]
[ 11, 21 ]
Cc1c(O)ccc2occ(C(=O)c3ccco3)c12
COc1cc2c(cc1OC)C[N@H+](Cc1c(O)ccc3occc13)CC2
COc1cc2c(cc1OC)C[NH2+]CC2
O=Cc1ccco1
Cc1cccc(C[N@H+](CC(=O)Nc2cnn(C)c2C)Cc2ccccc2)n1
O=C(C[N@H+](Cc1ccccc1)Cc1ccccn1)Nc1cn[nH]c1
[C][C][=C][C][=C][C][Branch2][Ring1][S][C][N@H1+1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][#Branch1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1]
0.670127
7.465014
3.644597
0.387258
1.65574
0.462666
0.670127
7.465014
0.183127
[ 5, 11 ]
[ 6, 8 ]
Cc1c(NC(=O)C[NH2+]Cc2ccccc2)cnn1C
Cc1cccc(C[N@H+](C)Cc2ccccc2)n1
Cc1cccc(C)n1
Cc1c(NC=O)cnn1C
O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2)CC1
O=C(Nc1ccccc1)N1CCC(c2ccccc2)CC1
[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
0.883479
9.003758
1.750948
0.928301
4.2372
0.77884
0.883479
9.003758
0.37547
[ 1, 13 ]
[ 1, 13 ]
C[NH+]1CCC(C(=O)N2CC[C@@H](Oc3cccc(F)c3)[C@](C)(O)C2)CC1
O=C(C1CC[NH2+]CC1)N1CCC(Oc2ccccc2)CC1
[C][NH1+1][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@][Branch1][C][C][Branch1][C][O][C][Ring1][S][C][C][Ring2][Ring1][Branch2]
[O][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
0.833024
8.23352
4.310484
0.197004
0.4811
0.318798
0.833024
8.23352
0.27919
[ 4, 10 ]
[ 6, 10 ]
C[C@@]1(O)CNCC[C@H]1Oc1cccc(F)c1
C[NH+]1CCC(C(=O)N2CCC[C@](C)(O)C2)CC1
C[NH+]1CCC(C=O)CC1
Oc1cccc(F)c1
CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCN(C(=O)C4CC4)C3)cc2N1
O=C(C1CC1)N1CC[C@H](c2cc3n(n2)CCCN3)C1
[C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][Branch2][Ring1][Ring1][C@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][Ring1][#C][N][Ring2][Ring1][#Branch1]
[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C@H1][Branch1][S][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Ring1][#Branch1][C][Ring1][=C]
0.840245
9.278195
4.227705
0.220656
3.9427
0.74277
0.840245
9.278195
0.409774
[ -1, -1 ]
[ 3, 13 ]
COCCn1cc[nH+]c1C1CCN(C(=O)c2cncc(Cl)c2)CC1
O=C(c1cccnc1)N1CCC(c2[nH]cc[nH+]2)CC1
[C][O][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C]
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][C][Ring1][O]
0.829255
7.931186
3.319293
0.480202
2.0168
0.506888
0.829255
7.931186
0.241398
[ 8, 12 ]
[ 8, 14 ]
O=C(c1cncc(Cl)c1)N1CCCCC1
COCCn1cc[nH+]c1C1CCN(C=O)CC1
COCCn1cc[nH+]c1
Clc1cccnc1
C[C@@H](c1nc(C(C)(C)C)no1)S(=O)(=O)c1ccc([O-])cc1
O=S(=O)(Cc1ncno1)c1ccccc1
[C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][C][=N][C][=N][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.859729
7.768155
3.626461
0.39244
1.9756
0.501842
0.859729
7.768155
0.221019
[ -1, -1 ]
[ 1, 13 ]
CCS(=O)(=O)c1ccc([O-])cc1
C[C@@H](c1nc(C(C)(C)C)no1)[SH](=O)=O
CC(C)(C)c1ncon1
[O-]c1ccccc1
C[C@@]1(c2ccc(Cl)s2)NC(=O)N(CC(N)=O)C1=O
O=C1NC(=O)C(c2cccs2)N1
[C][C@@][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][S][=O]
[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O]
0.799703
9.354509
3.016625
0.566679
0.6538
0.33995
0.799703
9.354509
0.419314
[ -1, -1 ]
[ 1, 11 ]
C=CCN(CC(OC)OC)S(=O)(=O)c1ccc(C)cc1
c1ccccc1
[C][=C][C][N][Branch1][=Branch2][C][C][Branch1][Ring1][O][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.542306
6.853742
2.417795
0.737773
1.79062
0.479186
0.542306
6.853742
0.106718
[ 3, 12 ]
[ 3, 12 ]
C=CCNS(=O)(=O)c1ccc(C)cc1
C=CCN(CC(OC)OC)[SH](=O)=O
COC(C)OC
Cc1ccccc1
Cc1ccc(NC(=O)CSc2[nH+]cc(-c3ccc(C)cc3)n2C)cc1
O=C(CSc1[nH]c(-c2ccccc2)c[nH+]1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=NH1+1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Ring2][C][S][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.70908
8.479769
2.80135
0.628186
3.85384
0.731886
0.70908
8.479769
0.309971
[ 4, 13 ]
[ 7, 13 ]
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccco1
O=C1C=C(C(=O)c2cn[nH]c2)[C@@H](c2ccco2)N1
[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][N][C][=C][C][=C][O][Ring1][Branch1]
[O][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][P]
0.71318
9.943452
3.947556
0.300698
0.35274
0.303077
0.71318
9.943452
0.492931
[ -1, -1 ]
[ 9, 15 ]
C[NH+](C)CCN1C(=O)C(O)=C[C@H]1c1ccco1
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N[C@@H]1c1ccco1
Cc1nn(C)c(C)c1C=O
CC[NH+](C)C
CCSc1nc(C)cc(C(F)(F)F)c1C#N
c1ccncc1
[C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][#N]
[C][=C][C][=N][C][=C][Ring1][=Branch1]
0.750342
8.976751
2.529446
0.705872
3.3925
0.675382
0.750342
8.976751
0.372094
[ -1, -1 ]
[ 2, 8 ]
Cc1cc(C(F)(F)F)c(C#N)cn1
CCSc1nc(C)ccc1C#N
CCS
FC(F)F
c1ncc(CCNc2nc(C3CCCC3)nc3c2CC[NH2+]CC3)[nH]1
c1ncc(CCNc2nc(C3CCCC3)nc3c2CC[NH2+]CC3)[nH]1
[C][=N][C][=C][Branch2][Ring1][N][C][C][N][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][C][NH2+1][C][C][Ring1][#Branch1][NH1][Ring2][Ring1][Branch2]
[C][=N][C][=C][Branch2][Ring1][N][C][C][N][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][C][NH2+1][C][C][Ring1][#Branch1][NH1][Ring2][Ring1][Branch2]
0.769808
7.155538
3.587985
0.403433
1.1739
0.403651
0.769808
7.155538
0.144442
[ -1, -1 ]
[ 5, 9 ]
Nc1nc(C2CCCC2)nc2c1CC[NH2+]CC2
c1nc2c(c(NCCc3cnc[nH]3)n1)CC[NH2+]CC2
CCc1cnc[nH]1
C1CCCC1
CC(C)Cc1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)nc(O)n1
O=C(c1ccncn1)N1CCC[C@@H]1c1nc2ccccc2s1
[C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch1][C][O][=N][Ring2][Ring1][#Branch1]
[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
0.738562
8.799935
3.124917
0.535738
3.9677
0.745832
0.738562
8.799935
0.349992
[ 6, 13 ]
[ 6, 13 ]
O=CN1CCC[C@@H]1c1nc2ccccc2s1
CC(C)Cc1cc(C(=O)N2CCCC2)nc(O)n1
CC(C)Cc1ccnc(O)n1
c1ccc2scnc2c1
CCOc1ncc(C2(O)CCN(C(=O)c3cccc(F)c3)CC2)c(OCC)n1
O=C(c1ccccc1)N1CCC(c2cncnc2)CC1
[C][C][O][C][=N][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][C][Branch1][Ring2][O][C][C][=N][Ring2][Ring1][=Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N]
0.817341
8.205761
2.592638
0.687818
2.5369
0.570589
0.817341
8.205761
0.27572
[ 6, 11 ]
[ 6, 11 ]
O=C(c1cccc(F)c1)N1CCC(O)CC1
CCOc1ncc(C2(O)CCNCC2)c(OCC)n1
CCOc1ccnc(OCC)n1
O=Cc1cccc(F)c1
COc1cccc(NC(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)c1
O=C(Nc1ccccc1)c1cccc(N2CCCCS2(=O)=O)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=C][Cl][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C]
0.860168
11.072935
2.182169
0.805095
3.5309
0.692333
0.860168
11.072935
0.634117
[ 7, 12 ]
[ 7, 12 ]
O=Cc1cc(N2CCCCS2(=O)=O)ccc1Cl
COc1cccc(NC(=O)c2ccccc2Cl)c1
COc1cccc(N)c1
O=S1(=O)CCCCN1
CCc1nc(S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)[O-])n[nH]1
C(=C\c1ccc(N2CCOCC2)o1)\Sc1nc[nH]n1
[C][C][C][=N][C][Branch2][Ring1][S][S][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][Branch1][C][Br][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][N][C][=Branch1][C][=O][O-1][=N][NH1][Ring2][Ring1][#Branch1]
[C][=Branch2][Ring1][Ring1][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][\S][C][N][=C][NH1][N][=Ring1][Branch1]
0.54433
8.740795
3.526229
0.421077
1.4423
0.436524
0.54433
8.740795
0.342599
[ 4, 12 ]
[ 4, 7 ]
O=C([O-])/C(S)=C/c1cc(Br)c(N2CCOCC2)o1
C=C(Sc1n[nH]c(CC)n1)C(=O)[O-]
CCc1ncn[nH]1
Brc1ccoc1N1CCOCC1
CNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1
O=S(=O)([N-]c1ccccc1)c1ccccc1
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.938668
8.895634
2.877922
0.606308
2.4403
0.558758
0.938668
8.895634
0.361954
[ -1, -1 ]
[ 7, 11 ]
CC[C@H]1CCc2nc(NC(=O)CCNC(C)=O)sc2C1
c1nc2c(s1)CCCC2
[C][C][C@H1][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=O][S][C][=Ring1][=C][C][Ring2][Ring1][C]
[C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
0.873824
8.611952
2.804727
0.627221
2.1227
0.519859
0.873824
8.611952
0.326494
[ -1, -1 ]
[ 7, 11 ]
CC1=NCCN1S(=O)(=O)c1ccc(C)cc1
O=S(=O)(c1ccccc1)N1C=NCC1
[C][C][=N][C][C][N][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][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][C][Ring1][Branch1]
0.782016
9.389217
2.365752
0.752642
1.41772
0.433514
0.782016
9.389217
0.423652
[ -1, -1 ]
[ 5, 8 ]
Cc1ccc([SH](=O)=O)cc1
CC1=NCCN1[SH](=O)=O
CC1=NCCN1
Cc1ccccc1
CS(=O)(=O)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
c1ccccc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.58314
7.666602
2.387585
0.746404
0.3204
0.299116
0.58314
7.666602
0.208325
[ -1, -1 ]
[ 3, 9 ]
O=[N+]([O-])c1cc(F)c(Br)cc1OC(F)F
c1ccccc1
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.633369
8.390087
2.364701
0.752943
3.0978
0.639288
0.633369
8.390087
0.298761
[ -1, -1 ]
[ 2, 10 ]
Fc1ccc(OC(F)F)cc1Br
O=[N+]([O-])c1ccc(Br)c(F)c1
O=[NH+][O-]
OC(F)F
Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(S(=O)(=O)c2cccs2)n1
O=S(=O)(c1cccs1)n1nc(-c2cn[nH]c2)cc1-c1cn[nH]c1
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=Ring2][Ring1][Ring2]
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][#Branch2][C][C][=N][NH1][C][=Ring1][Branch1]
0.523559
7.524714
3.002379
0.570749
2.59944
0.578249
0.523559
7.524714
0.190589
[ 6, 9 ]
[ 6, 17 ]
COc1ccc(S(=O)(=O)N2CCC(CCC(=O)Nc3cccc(C)c3)CC2)cc1
O=C(CCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][N][C][C][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][Ring1][=Branch1]
0.744423
8.423779
1.96039
0.86846
3.82322
0.728136
0.744423
8.423779
0.302972
[ 5, 17 ]
[ 5, 12 ]
Cc1cccc(NC(=O)CCC2CCN([SH](=O)=O)CC2)c1
COc1ccc(S(=O)(=O)N2CCCCC2)cc1
COc1ccccc1
CCC(=O)Nc1cccc(C)c1
CN(CC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1F)O2
c1ccc(CC2Cc3ccccc3O2)cc1
[C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][#C]
[C][=C][C][=C][Branch1][#C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][S]
0.815711
8.623277
3.317092
0.480831
1.5839
0.453867
0.815711
8.623277
0.32791
[ 5, 16 ]
[ 7, 17 ]
C[C@@]1(Cc2ccccc2F)Cc2ccccc2O1
CN(CC(=O)[O-])C(=O)c1ccc2c(c1)CC(C)(C)O2
CN(C=O)CC(=O)[O-]
Fc1ccccc1
O=C(NCc1ccc(N2CCOCC2)nc1)Nc1cccc([N+](=O)[O-])c1
O=C(NCc1ccc(N2CCOCC2)nc1)Nc1ccccc1
[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.626675
8.66007
2.109222
0.825937
2.1481
0.52297
0.626675
8.66007
0.332509
[ 7, 16 ]
[ 3, 21 ]
CNC(=O)Nc1cccc([N+](=O)[O-])c1
O=C(NCc1ccc(N2CCOCC2)nc1)Nc1ccccc1
c1ccc(N2CCOCC2)nc1
O=[NH+][O-]
c1ccc(Oc2cncc([C@@H]3CCC[N@H+](Cc4c[nH]cn4)C3)n2)cc1
c1ccc(Oc2cncc([C@@H]3CCC[N@H+](Cc4c[nH]cn4)C3)n2)cc1
[C][=C][C][=C][Branch2][Ring1][S][O][C][=C][N][=C][C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][S][O][C][=C][N][=C][C][Branch2][Ring1][Ring1][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2]
0.747265
11.543647
4.403499
0.170429
1.9545
0.499258
0.747265
11.543647
0.692956
[ 4, 14 ]
[ 9, 14 ]
c1nc(C[NH+]2CCCCC2)c[nH]1
c1ccc(Oc2cncc([C@@H]3CCC[NH2+]C3)n2)cc1
c1ccc(Oc2cnccn2)cc1
Cc1c[nH]cn1
COc1cccc(OCC(=O)N[C@@H](CC(C)C)c2ccccc2)c1
O=C(COc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.797647
7.161691
2.238816
0.78891
3.9776
0.747044
0.797647
7.161691
0.145211
[ 6, 16 ]
[ 8, 16 ]
CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.751087
9.780997
2.082268
0.833638
3.9378
0.74217
0.751087
9.780997
0.472625
[ 2, 15 ]
[ 2, 15 ]
CCNS(=O)(=O)c1ccc(OC)c(OC)c1
CCN(c1cccc(C(F)(F)F)c1)[SH](=O)=O
FC(F)(F)c1ccccc1
COc1ccccc1OC
COCCOc1cc(Br)ccc1[N+](=O)[O-]
c1ccccc1
[C][O][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.470319
7.38788
1.992428
0.859306
2.3825
0.551679
0.470319
7.38788
0.173485
[ -1, -1 ]
[ 4, 11 ]
O=[N+]([O-])c1ccc(Br)cc1
COCCOc1cccc(Br)c1
COCCO
O=[NH+][O-]
CC[C@H](c1ccccc1)[N@H+](C)Cc1cncn1CC
c1ccc(C[NH2+]Cc2cnc[nH]2)cc1
[C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N@H1+1][Branch1][C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C]
[C][=C][C][=C][Branch1][O][C][NH2+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][=C]
0.841704
7.542902
4.081876
0.262321
2.069
0.513282
0.841704
7.542902
0.192863
[ 2, 11 ]
[ 2, 10 ]
CCC[N@H+](C)Cc1cncn1CC
CC[C@@H]([NH2+]C)c1ccccc1
c1ccccc1
CCn1cncc1C
CC(=O)NCc1c[nH+]c([C@H]2C[N@@H+](Cc3cc[nH]n3)CCO2)[nH]1
c1cc(C[N@H+]2CCO[C@@H](c3[nH]cc[nH+]3)C2)n[nH]1
[C][C][=Branch1][C][=O][N][C][C][=C][NH1+1][=C][Branch2][Ring1][Ring1][C@H1][C][N@@H1+1][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][C][O][Ring1][N][NH1][Ring1][P]
[C][=C][C][Branch2][Ring1][Ring1][C][N@H1+1][C][C][O][C@@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O][=N][NH1][Ring1][P]
0.531915
7.10466
5.81388
0
-1.6556
0.057098
0.531915
7.10466
0.138082
[ 8, 11 ]
[ 8, 11 ]
c1cc(C[NH+]2CCOCC2)n[nH]1
CC(=O)NCc1c[nH+]c([C@H]2C[NH2+]CCO2)[nH]1
CC(=O)NCc1c[nH+]c[nH]1
Cc1cc[nH]n1
CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(F)cc3)c2C)SC1=S
O=C1NC(=S)S/C1=C\c1ccn(-c2ccccc2)c1
[C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch2][=C][/C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][S][C][Ring2][Ring1][Branch1][=S]
[O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O]
0.597034
8.269157
2.285693
0.775516
4.45434
0.805435
0.597034
8.269157
0.283645
[ 5, 11 ]
[ 5, 11 ]
Cc1cc(C)n(-c2ccc(F)cc2)c1C
CCN1C(=O)/C(=C/c2cc(C)[nH]c2C)SC1=S
CCN1C(=O)CSC1=S
Fc1ccccc1
NC(=S)CS(=O)(=O)Cc1ccco1
c1ccoc1
[N][C][=Branch1][C][=S][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1]
[C][C][=C][O][C][=Ring1][Branch1]
0.745561
8.872009
2.711037
0.653989
0.4805
0.318725
0.745561
8.872009
0.359001
[ -1, -1 ]
[ 3, 6 ]
O=[SH](=O)Cc1ccco1
NC(=S)C[SH](=O)=O
CC(N)=S
Cc1ccco1
Nc1nc(COC(=O)c2c(F)cccc2Cl)nc2sc3c(c12)CCCC3
O=C(OCc1ncc2c3c(sc2n1)CCCC3)c1ccccc1
[N][C][=N][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][S][C][=C][Branch1][#Branch1][C][Ring2][Ring1][Branch1][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Branch2][O][C][C][=N][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.673182
9.6922
2.47766
0.720669
4.3018
0.786752
0.673182
9.6922
0.461525
[ -1, -1 ]
[ 3, 7 ]
COC(=O)c1c(F)cccc1Cl
Nc1nc(COC=O)nc2sc3c(c12)CCCC3
Nc1ncnc2sc3c(c12)CCCC3
Fc1cccc(Cl)c1
O=C(NCc1ccco1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1
O=C(NCc1ccco1)c1cc2cnn(-c3ccccc3)c2s1
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][S][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][S][Ring1][=C]
0.551871
9.594056
2.429543
0.734416
4.6288
0.826802
0.551871
9.594056
0.449257
[ 8, 18 ]
[ 8, 18 ]
FC(F)(F)c1nn(-c2ccccc2)c2sccc12
O=C(NCc1ccco1)c1cc2c(C(F)(F)F)n[nH]c2s1
O=CNCc1ccco1
c1ccccc1
COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1
O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.482979
7.624575
2.775803
0.635485
2.8892
0.613739
0.482979
7.624575
0.203072
[ 6, 23 ]
[ 8, 20 ]
O=CC(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1
COc1cccc(CNC(=O)C(=O)NCCc2ccco2)c1
COc1cccc(CN)c1
O=[SH](=O)c1ccc(Cl)cc1
O=C(c1ccnnc1)N1CC[C@@]2(CCC[N@@H+](Cc3ccccn3)C2)C1
O=C(c1ccnnc1)N1CC[C@@]2(CCC[N@@H+](Cc3ccccn3)C2)C1
[O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P]
[O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P]
0.889373
9.983127
4.763728
0.067506
0.5828
0.331254
0.889373
9.983127
0.497891
[ 7, 15 ]
[ 7, 15 ]
c1ccc(C[N@@H+]2CCC[C@@]3(CCNC3)C2)nc1
O=C(c1ccnnc1)N1CC[C@@]2(CCC[NH2+]C2)C1
O=Cc1ccnnc1
Cc1ccccn1
O=C([O-])c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1Cl
O=C(Nc1ccccc1)[C@@H]1CC=CCC1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][Cl]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][=C][C][C][Ring1][=Branch1]
0.783367
6.933362
3.800017
0.342852
-0.0257
0.256726
0.783367
6.933362
0.11667
[ -1, -1 ]
[ 6, 15 ]
CSc1ccc(CC(=O)N[C@@H](c2nccn2C)C2CC2)cc1
O=C(Cc1ccccc1)N[C@@H](c1ncc[nH]1)C1CC1
[C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1]
0.833793
6.887519
2.816124
0.623965
2.952
0.62143
0.833793
6.887519
0.11094
[ 5, 10 ]
[ 5, 10 ]
CC(=O)N[C@@H](c1nccn1C)C1CC1
CSc1ccc(CC(=O)NCC2CC2)cc1
CSc1ccccc1
Cn1ccnc1
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCCO2
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1]
0.927837
6.921489
2.143747
0.816072
3.89942
0.737469
0.927837
6.921489
0.115186
[ -1, -1 ]
[ 6, 10 ]
Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccccc2C#N)n1
O=C(CSc1ncccn1)Nc1ccccc1
[C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][#Branch1]
[O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.673842
9.004051
2.305715
0.769796
3.4063
0.677072
0.673842
9.004051
0.375506
[ -1, -1 ]
[ 3, 11 ]
Cc1ccnc(SCC(=O)Nc2ccccc2C#N)n1
CSc1nc(C)cc(C(F)(F)F)n1
FC(F)F
N#Cc1ccccc1NC=O
CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(C)c1
O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)OCCO2
[C][C][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
0.623409
7.935266
2.188264
0.803353
3.77542
0.722282
0.623409
7.935266
0.241908
[ 3, 21 ]
[ 7, 21 ]
CCn1c(SCC=O)nnc1-c1cccc(C)c1
CCn1cnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
Nc1ccc2c(c1)OCCO2
Cc1ccccc1
COC(=O)c1c(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)sc(C)c1C
O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1cccs1
[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][C]
[O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][S][Ring1][Branch1]
0.51995
9.98089
2.105085
0.827119
4.69064
0.834376
0.51995
9.98089
0.497611
[ 5, 12 ]
[ 5, 12 ]
NC(=O)COC(=O)c1ccccc1Nc1ccccc1
COC(=O)c1c(NC(=O)COC=O)sc(C)c1C
COC(=O)c1csc(C)c1C
c1ccc(Nc2ccccc2)cc1
Cc1[nH+]cc(C[N@@H+]2CCO[C@@H](CC3CCCCC3)C2)n1C
c1[nH]c(C[N@@H+]2CCO[C@@H](CC3CCCCC3)C2)c[nH+]1
[C][C][=NH1+1][C][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][O][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][N][Ring2][Ring1][Ring1][C]
[C][NH1][C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][O][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=C][NH1+1][=Ring2][Ring1][Ring1]
0.878983
7.967001
5.290866
0
0.90172
0.370315
0.878983
7.967001
0.245875
[ 4, 10 ]
[ 4, 10 ]
C[N@@H+]1CCO[C@@H](CC2CCCCC2)C1
Cc1[nH+]cc(C[NH+]2CCOCC2)n1C
Cc1[nH+]ccn1C
CC1CCCCC1
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc(F)cc1
O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N1
[C][C][O][C][=C][C][Branch2][Ring1][Branch1][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=O][=C][Branch1][C][Br][C][=C][Ring2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][Branch1]
0.447512
9.152725
2.786233
0.632505
2.2085
0.530367
0.447512
9.152725
0.394091
[ 5, 21 ]
[ 6, 21 ]
CCOc1cc(C)c(Br)cc1OCc1ccc(F)cc1
CCOc1ccc(Br)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c1
O=C([O-])CN1C(=O)CNC1=O
OCc1ccc(F)cc1
CC(C)C[C@@H]1C(=O)NCCN1C(=O)c1cccc([C@@H]2CCOC2)c1
O=C1CN(C(=O)c2cccc([C@@H]3CCOC3)c2)CCN1
[C][C][Branch1][C][C][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][O]
[O][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][N][Ring2][Ring1][Ring1]
0.920405
6.614391
3.222815
0.507767
2.1772
0.526534
0.920405
6.614391
0.076799
[ -1, -1 ]
[ 10, 17 ]
O=Cc1cccc([C@@H]2CCOC2)c1
CC(C)C[C@@H]1C(=O)NCCN1C(=O)c1ccccc1
CC(C)C[C@H]1NCCNC1=O
C1CCOC1
O=C(NCc1nc(-c2cnccn2)n[nH]1)c1ccccc1-n1cnnc1
O=C(NCc1nc(-c2cnccn2)n[nH]1)c1ccccc1-n1cnnc1
[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1]
[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1]
0.545671
7.451389
2.725798
0.649772
0.7724
0.354476
0.545671
7.451389
0.181424
[ 6, 14 ]
[ 6, 14 ]
O=C(NCc1ncn[nH]1)c1ccccc1-n1cnnc1
O=CNCc1nc(-c2cnccn2)n[nH]1
c1cnccn1
c1ccc(-n2cnnc2)cc1
O=C(N[C@H]1CCC[C@H]1O)C1(c2cc(F)cc(F)c2)CCCC1
O=C(NC1CCCC1)C1(c2ccccc2)CCCC1
[O][=C][Branch1][#Branch2][N][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][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][Ring1][O]
0.901831
6.360798
3.234761
0.504354
2.8062
0.603573
0.901831
6.360798
0.0451
[ 2, 9 ]
[ 2, 9 ]
NC(=O)C1(c2cc(F)cc(F)c2)CCCC1
O=C(N[C@H]1CCC[C@H]1O)C1CCCC1
OC1CCCC1
Fc1cccc(F)c1
CCCSc1ccc(NC(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
O=C(Nc1ccccc1)N1CCCN(C(=O)C2CCC2)CC1
[C][C][C][S][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N]
0.789943
7.247328
2.10787
0.826323
4.055
0.756524
0.789943
7.247328
0.155916
[ 7, 15 ]
[ 7, 15 ]
NC(=O)N1CCCN(C(=O)C2CCC2)CC1
CCCSc1ccc(NC(=O)N2CCCNCC2)cc1
CCCSc1ccccc1
O=CC1CCC1
Cc1nn(Cc2c(C(=O)[O-])noc2C)c(C)c1Cl
c1cnn(Cc2cnoc2)c1
[C][C][=N][N][Branch1][P][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][O][C][=Ring1][Branch2][C][C][Branch1][C][C][=C][Ring1][S][Cl]
[C][C][=N][N][Branch1][=Branch2][C][C][C][=N][O][C][=Ring1][Branch1][C][=Ring1][O]
0.824307
6.900786
2.987051
0.575128
0.86156
0.365396
0.824307
6.900786
0.112598
[ -1, -1 ]
[ 3, 6 ]
Cc1onc(C(=O)[O-])c1C
Cc1nn(Cc2cnoc2C)c(C)c1Cl
Cc1n[nH]c(C)c1Cl
O=C[O-]
C[C@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@@H]3[N@@H+]2Cc2ccccc2)C1
c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2c2cnc(N4CCCCC4)nc2C3)cc1
[C][C@H1][C][C][C][N][Branch2][Ring1][=C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C@H1][C][C][C@@H1][Ring1][Branch2][N@@H1+1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][=C][C][N@@H1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2]
0.924564
8.668757
5.193798
0
2.5576
0.573125
0.924564
8.668757
0.333595
[ 5, 17 ]
[ 5, 17 ]
c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2c2cncnc2C3)cc1
C[C@H]1CCCN(c2ncc3c(n2)C[C@H]2CC[C@@H]3[NH2+]2)C1
C[C@H]1CCCNC1
Cc1ccccc1
C=C(C)C[NH2+]Cc1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1
c1ccc(OCCC[NH+]2CCOCC2)cc1
[C][=C][Branch1][C][C][C][NH2+1][C][C][=C][C][=C][C][Branch1][S][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P]
[C][=C][C][=C][Branch1][=N][O][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S]
0.510291
8.250461
4.868474
0.037579
-1.0191
0.135056
0.510291
8.250461
0.281308
[ 5, 12 ]
[ 5, 14 ]
O[C@H](COc1ccccc1)C[NH+]1CCOCC1
C=C(C)C[NH2+]Cc1cccc(OCCO)c1
C=C(C)C[NH2+]C
C[NH+]1CCOCC1
C#CCOc1ccc(N(C)C(=O)c2cnc(-c3ccoc3)s2)cc1
O=C(Nc1ccccc1)c1cnc(-c2ccoc2)s1
[C][#C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][#Branch2]
0.665866
8.367176
2.744882
0.644319
3.6917
0.712028
0.665866
8.367176
0.295897
[ -1, -1 ]
[ 7, 15 ]
CNC(=O)c1cnc(-c2ccoc2)s1
C#CCOc1ccc(N(C)C(=O)c2cncs2)cc1
C#CCOc1ccccc1
c1ccoc1
CC(C)c1nc(C[N@@H+]2Cc3ccccc3C[C@H]2C(N)=O)co1
c1ccc2c(c1)CC[N@H+](Cc1cocn1)C2
[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][N][=O][=C][O][Ring2][Ring1][Ring1]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][Ring1][=N]
0.876681
9.505972
4.442816
0.159195
0.7931
0.357011
0.876681
9.505972
0.438246
[ -1, -1 ]
[ 5, 16 ]
C[N@@H+]1Cc2ccccc2C[C@H]1C(N)=O
CC(C)c1nc(C[N@H+]2CCc3ccccc3C2)co1
CC(C)c1ncco1
NC=O
O=C(CCNC(=O)N1CC[NH+](C2CCCCC2)CC1)Nc1ccccc1
O=C(CCNC(=O)N1CC[NH+](C2CCCCC2)CC1)Nc1ccccc1
[O][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.740979
6.322223
3.16395
0.524586
1.258
0.413952
0.740979
6.322223
0.040278
[ 6, 18 ]
[ 4, 10 ]
O=CN1CC[NH+](C2CCCCC2)CC1
O=C(CCNC(=O)N1CC[NH2+]CC1)Nc1ccccc1
NCCC(=O)Nc1ccccc1
C1CCCCC1
COCCCSCc1nc(C)no1
c1ncon1
[C][O][C][C][C][S][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1]
[C][N][=C][O][N][=Ring1][Branch1]
0.656315
8.174161
2.476264
0.721067
1.64772
0.461684
0.656315
8.174161
0.27177
[ -1, -1 ]
[ 2, 6 ]
CCSCc1nc(C)no1
COCCCSC
COC
Cc1ncon1
Cc1ccc(-c2cc(C(F)(F)F)nc(N(C)Cc3ccn(C)n3)n2)cc1
c1ccc(-c2ccnc(NCc3cc[nH]n3)n2)cc1
[C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][S][N][Branch1][C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
0.708373
8.803458
2.567295
0.695059
3.84072
0.730279
0.708373
8.803458
0.350432
[ 4, 16 ]
[ 4, 13 ]
CN(Cc1ccn(C)n1)c1nccc(C(F)(F)F)n1
Cc1ccc(-c2cc(C(F)(F)F)ncn2)cc1
Cc1ccccc1
CNCc1ccn(C)n1
CN1CC[NH+](CCCNC(=O)C(=O)Nc2ccc3[nH]ccc3c2)CC1
O=C(NCCC[NH+]1CCNCC1)C(=O)Nc1ccc2[nH]ccc2c1
[C][N][C][C][NH1+1][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2]
[O][=C][Branch1][=N][N][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.433683
8.24894
3.463078
0.439121
-0.557
0.191653
0.433683
8.24894
0.281118
[ 5, 13 ]
[ 4, 13 ]
CCCNC(=O)C(=O)Nc1ccc2[nH]ccc2c1
CN1CC[NH+](CCCNC(=O)C(N)=O)CC1
CN1CC[NH2+]CC1
c1ccc2[nH]ccc2c1
CCOc1ccccc1NC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N
O=C(NCCNc1ccc2ccccc2n1)Nc1ccccc1
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring1][N][C][#N]
[O][=C][Branch2][Ring1][Ring1][N][C][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.509315
9.085394
2.369814
0.751482
4.35562
0.793344
0.509315
9.085394
0.385674
[ 9, 15 ]
[ 8, 15 ]
Cc1cc2cc(C#N)c(NCCNC(N)=O)nc2cc1C
CCOc1ccccc1NC(=O)NCCN
CCOc1ccccc1
Cc1cc2cc(C#N)cnc2cc1C
COc1ccccc1-c1nn2c(Cc3ccc(F)cc3)nnc2s1
c1ccc(Cc2nnc3sc(-c4ccccc4)nn23)cc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=N][S][Ring1][S]
[C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1]
0.569602
10.317135
2.187504
0.80357
3.5913
0.699731
0.569602
10.317135
0.539642
[ 7, 12 ]
[ 7, 11 ]
Fc1ccc(Cc2nnc3scnn23)cc1
COc1ccccc1-c1nn2cnnc2s1
COc1ccccc1
Cc1ccc(F)cc1
CCn1ncc(CNC(=O)c2c(C)[nH]c(C(=O)[O-])c2C)c1C
O=C(NCc1cn[nH]c1)c1cc[nH]c1
[C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C]
[O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=C][NH1][C][=Ring1][Branch1]
0.836649
11.99066
2.855687
0.612661
0.44986
0.314972
0.836649
11.99066
0.748832
[ -1, -1 ]
[ 7, 14 ]
Cc1[nH]c(C(=O)[O-])c(C)c1C=O
CCn1ncc(CNC(=O)c2c(C)c[nH]c2C)c1C
CCn1ncc(CN)c1C
O=C[O-]
CC(C)n1ncc2c(C(=O)Nc3c(F)cccc3F)cc(C3CC3)nc21
O=C(Nc1ccccc1)c1cc(C2CC2)nc2[nH]ncc12
[C][C][Branch1][C][C][N][N][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][NH1][N][=C][C][Ring1][N][=Ring1][Branch1]
0.7527
11.253987
2.397339
0.743617
4.4201
0.801241
0.7527
11.253987
0.656748
[ -1, -1 ]
[ 7, 20 ]
CC(C)n1ncc2ccc(C3CC3)nc21
CC(C)n1ncc2c(C(=O)Nc3c(F)cccc3F)ccnc21
O=CNc1c(F)cccc1F
C1CC1
C[C@@H](Nc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1
O=C(CNc1ccccc1)Nc1ccccc1
[C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.876807
10.139852
2.197759
0.80064
4.4325
0.80276
0.876807
10.139852
0.517481
[ 2, 11 ]
[ 1, 11 ]
COc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=S)N=C2O)c(OC)c1OC
O=C1/C(=C\c2ccccc2)C=NC(=S)N1c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][\C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=S][N][=C][Ring1][#C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C]
[O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=S][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.595936
9.952302
2.51096
0.711154
3.69242
0.712116
0.595936
9.952302
0.494038
[ 5, 10 ]
[ 6, 10 ]
COc1ccc(C[N@H+]2CCC[C@@](O)(CC(N)=O)C2)cc1F
c1ccc(C[NH+]2CCCCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N@H1+1][C][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][O][C][=C][Ring2][Ring1][C][F]
[C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
0.693218
8.869003
4.359194
0.183087
-0.3805
0.213271
0.693218
8.869003
0.358625
[ -1, -1 ]
[ 6, 12 ]
NC(=O)C[C@]1(O)CCC[NH2+]C1
COc1ccc(C[N@H+]2CCC[C@@H](O)C2)cc1F
COc1ccc(C)cc1F
CC(N)=O
COc1cc(/C=C/C(=O)c2cccc(O)c2)cc2c1OCCO2
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
[C][O][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][C][C][O][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Ring1][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.694093
9.36695
2.282353
0.776471
3.0681
0.63565
0.694093
9.36695
0.420869
[ -1, -1 ]
[ 4, 8 ]
O=C([O-])c1ccc(-c2ccc(Br)cc2Cl)o1
c1ccc(-c2ccco2)cc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N]
[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]
0.856649
8.602448
2.598307
0.686198
2.726
0.59375
0.856649
8.602448
0.325306
[ -1, -1 ]
[ 2, 6 ]
Clc1cc(Br)ccc1-c1ccco1
O=C([O-])c1ccco1
O=C[O-]
Clc1cccc(Br)c1
O=C(NC1CCCCC1)N(C(=O)c1cc2ccccc2[nH]1)C1CCCCC1
O=C(NC1CCCCC1)N(C(=O)c1cc2ccccc2[nH]1)C1CCCCC1
[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1]
0.8029
7.916087
2.45902
0.725994
4.9851
0.870441
0.8029
7.916087
0.239511
[ 1, 11 ]
[ 8, 11 ]
Cc1ccccc1-n1nnnc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.30004
7.01122
2.756746
0.64093
5.16832
0.892882
0.30004
7.01122
0.126402
[ 6, 24 ]
[ 11, 15 ]
O=C(c1c[nH]c2ccccc12)[C@H](S)c1ccccc1
Cc1ccccc1-n1nnnc1S[C@@H](C=O)c1ccccc1
Cc1ccccc1-n1cnnn1
c1ccc2[nH]ccc2c1
c1ccc(-c2cc(C[N@@H+]3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)on2)cc1
c1ccc(-c2cc(C[N@@H+]3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)on2)cc1
[C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][=N][O][N][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
[C][=C][C][=C][Branch2][Ring2][Ring2][C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][=N][O][N][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
0.737614
8.394006
5.121691
0
2.4774
0.563302
0.737614
8.394006
0.299251
[ 3, 15 ]
[ 7, 15 ]
c1nc(CN2C[C@H]3CC[C@@H](C2)[NH2+]C3)cs1
c1ccc(-c2cc(C[N@@H+]3C[C@@H]4CC[C@H]3CNC4)on2)cc1
Cc1cc(-c2ccccc2)no1
Cc1cscn1
Cc1nc(-c2cccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2)cs1
O=C(Nc1cccc(-c2cscn2)c1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
[C][C][=N][C][Branch2][Ring2][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2][=C][S][Ring2][Ring1][=N]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.642647
8.295567
2.60715
0.683671
4.04942
0.755841
0.642647
8.295567
0.286946
[ 3, 19 ]
[ 8, 16 ]
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
Cc1nc(-c2cccc(NC(=O)[C@H]3CCCN3)c2)cs1
Cc1nc(-c2ccccc2)cs1
O=[SH](=O)c1ccc(F)cc1
Cc1ccc2nc(C)cc(C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)c2c1
O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccnc2ccccc12
[C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0.57264
9.352015
2.298341
0.771903
4.09234
0.761097
0.57264
9.352015
0.419002
[ 9, 17 ]
[ 9, 17 ]
O=CNc1cccc(-c2nnnn2C2CC2)c1
Cc1ccc2nc(C)cc(C(=O)Nc3ccccc3)c2c1
Cc1ccc2nc(C)ccc2c1
c1nnnn1C1CC1
CCn1c(C[NH2+]C2(c3ccc(OC)cc3)CCCC2)nc2ccccc21
c1ccc(C2([NH2+]Cc3nc4ccccc4[nH]3)CCCC2)cc1
[C][C][N][C][Branch2][Ring1][Branch2][C][NH2+1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][S][NH2+1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
0.738113
9.349746
3.038405
0.560456
3.5977
0.700515
0.738113
9.349746
0.418718
[ 3, 6 ]
[ 3, 6 ]
C[NH2+]C1(c2ccc(OC)cc2)CCCC1
CCn1c(C[NH2+]C2CCCC2)nc2ccccc21
CCn1cnc2ccccc21
COc1ccccc1
COC(=O)CS(=O)(=O)Cc1ccccc1
c1ccccc1
[C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.714233
8.425454
1.853308
0.899055
0.7744
0.354721
0.714233
8.425454
0.303182
[ -1, -1 ]
[ 4, 8 ]
O=[SH](=O)Cc1ccccc1
COC(=O)CS(C)(=O)=O
COC(C)=O
c1ccccc1
NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
c1ccc(-c2nncn2-c2ccccc2)cc1
[N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]
0.721348
10.678145
1.943697
0.873229
3.1651
0.64753
0.721348
10.678145
0.584768
[ 8, 16 ]
[ 3, 8 ]
Sc1nnc(-c2ccccc2Cl)n1-c1ccccc1
NC(=O)CSc1nncn1-c1ccccc1
CC(N)=O
Clc1ccccc1
Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1F
O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O][F]
[O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.427126
6.709811
2.30804
0.769131
4.82622
0.850982
0.427126
6.709811
0.088726
[ 4, 19 ]
[ 7, 13 ]
CSc1nnc(-c2cccs2)n1Cc1ccco1
Cc1ccc(NC(=O)CSc2nncn2Cc2ccco2)cc1F
Cc1ccc(NC=O)cc1F
c1ccsc1
NC(=O)Cc1nc([C@H](O)Cc2ccccc2)n[nH]1
c1ccc(CCc2nc[nH]n2)cc1
[N][C][=Branch1][C][=O][C][C][=N][C][Branch1][=C][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=C]
[C][=C][C][=C][Branch1][#Branch2][C][C][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=N]
0.695809
9.666539
2.911141
0.596817
0.1086
0.273175
0.695809
9.666539
0.458317
[ -1, -1 ]
[ 3, 6 ]
O[C@H](Cc1ccccc1)c1nc[nH]n1
NC(=O)Cc1ncn[nH]1
CC(N)=O
OCCc1ccccc1
N#Cc1cccc([C@@H]2CN(c3cnc(C#N)cn3)CCO2)c1
c1ccc([C@@H]2CN(c3cnccn3)CCO2)cc1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][O][Ring1][=C][=C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C]
0.838242
9.470717
3.110262
0.539925
1.79786
0.480073
0.838242
9.470717
0.43384
[ 6, 9 ]
[ 6, 9 ]
N#Cc1cnc(N2CCOCC2)cn1
N#Cc1cccc([C@@H]2CNCCO2)c1
N#Cc1ccccc1
N#Cc1cnccn1
O=C(c1cc2cc(Cl)ccc2[nH]1)N(Cc1ccccc1F)C1CC1
O=C(c1cc2ccccc2[nH]1)N(Cc1ccccc1)C1CC1
[O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1]
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
0.728358
8.44572
2.188453
0.803299
4.7652
0.843508
0.728358
8.44572
0.305715
[ 1, 12 ]
[ 1, 13 ]
O=CN(Cc1ccccc1F)C1CC1
CN(C(=O)c1cc2cc(Cl)ccc2[nH]1)C1CC1
Clc1ccc2[nH]ccc2c1
Fc1ccccc1
CC(C)=CCC/C(C)=C\CNC(=O)c1cc(-c2ccccc2O)n[nH]1
c1ccc(-c2cc[nH]n2)cc1
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][NH1][Ring1][N]
[C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O]
0.66143
7.866416
2.704865
0.655753
4.2048
0.774871
0.66143
7.866416
0.233302
[ 5, 15 ]
[ 8, 15 ]
CNC(=O)c1cc(-c2ccccc2O)n[nH]1
CC(C)=CCC/C(C)=C\CNC(=O)c1ccn[nH]1
C=C(C)CCC=C(C)C
Oc1ccccc1
COC(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1
S=C(Nc1ccccc1)N1CCc2ccccc2C1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1]
[S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
0.677759
12.212068
1.932385
0.876461
3.2283
0.655271
0.677759
12.212068
0.776508
[ -1, -1 ]
[ 3, 10 ]
S=C(Nc1ccccc1)N1CCc2ccccc2C1
COC(=O)c1ccc(NC=S)cc1
COC=O
c1ccc2c(c1)CCNC2
O=C(CSc1ccc2ccccc2c1)N1CCN(c2ncccn2)CC1
O=C(CSc1ccc2ccccc2c1)N1CCN(c2ncccn2)CC1
[O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
[O][=C][Branch1][P][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
0.666105
9.728087
2.108029
0.826277
3.0707
0.635968
0.666105
9.728087
0.466011
[ 1, 17 ]
[ 2, 17 ]
CC(=O)N1CCN(c2ncccn2)CC1
O=C(CSc1ccc2ccccc2c1)N1CCNCC1
Sc1ccc2ccccc2c1
c1cncnc1