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jarod0411
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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
COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1
O=C(Cc1ccccc1)c1ccccc1
[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.83068
7.122448
2.123061
0.821983
4.1416
0.767131
0.83068
7.122448
0.140306
[ -1, -1 ]
[ 6, 9 ]
O=CCc1ccc(Cl)cc1Cl
COc1cc(O)c(C(C)=O)c(OC)c1
COc1cc(O)cc(OC)c1
Clc1cccc(Cl)c1
O=C([O-])CSc1nnc(/C=C\c2ccccc2)[nH]1
C(=C\c1nnc[nH]1)\c1ccccc1
[O][=C][Branch1][C][O-1][C][S][C][=N][N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N]
[C][=Branch1][=Branch2][=C][\C][=N][N][=C][NH1][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
0.804685
10.19884
3.104163
0.541668
0.8171
0.359951
0.804685
10.19884
0.524855
[ -1, -1 ]
[ 3, 8 ]
Sc1nnc(/C=C\c2ccccc2)[nH]1
O=C([O-])CSc1nnc[nH]1
CC(=O)[O-]
C=Cc1ccccc1
CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1
O=C(Nc1ccccc1)N1CC[NH2+]CC1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
0.74782
7.607112
3.649874
0.38575
0.4712
0.317586
0.74782
7.607112
0.200889
[ 5, 14 ]
[ 7, 11 ]
O=C(Nc1ccc(F)cc1)N1CC[NH2+]CC1
CC(C)NC(=O)[C@@H](C)[NH+]1CCNCC1
CCC(=O)NC(C)C
O=CNc1ccc(F)cc1
CCOC(=O)C1CN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
O=S(=O)(c1ccccc1)N1CCC1
[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][P]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2]
0.452356
9.22369
2.242488
0.787861
1.4318
0.435238
0.452356
9.22369
0.402961
[ -1, -1 ]
[ 7, 17 ]
O=[N+]([O-])c1ccc(Cl)cc1[SH](=O)=O
CCOC(=O)C1CN(S(=O)(=O)c2cccc(Cl)c2)C1
CCOC(=O)C1CNC1
O=[NH+][O-]
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1I
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.671979
10.030034
1.868328
0.894763
4.606
0.82401
0.671979
10.030034
0.503754
[ 1, 8 ]
[ 1, 8 ]
Nc1ccccc1C(=O)NC1CCCCC1
O=C(Nc1ccccc1)c1ccccc1I
O=Cc1ccccc1I
O=CNC1CCCCC1
COc1ccc2c(c1)CCCN2C(=O)Cc1noc2ccccc12
O=C(Cc1noc2ccccc12)N1CCCc2ccccc21
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
[O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.741796
13.474735
2.22372
0.793223
3.3583
0.671193
0.741796
13.474735
0.934342
[ -1, -1 ]
[ 11, 14 ]
O=CCc1noc2ccccc12
COc1ccc2c(c1)CCCN2C(C)=O
COc1ccc2c(c1)CCCN2
c1ccc2oncc2c1
COc1ccccc1-c1noc(-c2cnc(C)nc2)n1
c1ccc(-c2noc(-c3cncnc3)n2)cc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][N]
[C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]
0.726237
8.760925
2.192749
0.802072
2.51062
0.567371
0.726237
8.760925
0.345116
[ -1, -1 ]
[ 7, 11 ]
Cc1ncc(-c2ncno2)cn1
COc1ccccc1-c1ncon1
COc1ccccc1
Cc1ncccn1
COc1cccc([C@H]2CCCN2C(=O)c2csc(Cc3ccccc3)n2)c1
O=C(c1csc(Cc2ccccc2)n1)N1CCC[C@@H]1c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.645091
8.959019
2.549156
0.700241
4.7198
0.837948
0.645091
8.959019
0.369877
[ 6, 17 ]
[ 6, 13 ]
O=C(c1csc(Cc2ccccc2)n1)N1CCCC1
COc1cccc([C@H]2CCCN2C=O)c1
COc1ccccc1
c1ccc(Cc2nccs2)cc1
N#CCc1ccc(/N=C/c2ccc(OC3CSC3)cc2)cc1
C(=N/c1ccccc1)\c1ccc(OC2CSC2)cc1
[N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=C][/C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]
[C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O]
0.784342
8.707687
2.545482
0.701291
3.99748
0.749479
0.784342
8.707687
0.338461
[ -1, -1 ]
[ 6, 12 ]
N=Cc1ccc(OC2CSC2)cc1
N#CCc1ccc(/N=C/c2ccccc2)cc1
N#CCc1ccccc1
OC1CSC1
COCC(=O)Nc1ccc(OC)cc1NC(=O)C[NH+]1CCCC1
O=C(C[NH+]1CCCC1)Nc1ccccc1
[C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.654649
6.170169
3.30039
0.485603
-0.1027
0.247295
0.654649
6.170169
0.021271
[ 5, 16 ]
[ 5, 14 ]
COc1cccc(NC(=O)C[NH+]2CCCC2)c1
COCC(=O)Nc1ccc(OC)cc1N
COCC(N)=O
O=CC[NH+]1CCCC1
O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1
O=C(NCc1ccccc1C[NH+]1CCCCCC1)c1cnn[nH]1
[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]
[O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=N][NH1][Ring1][Branch1]
0.760118
8.846592
3.823428
0.336163
0.6936
0.344825
0.760118
8.846592
0.355824
[ 1, 9 ]
[ 1, 10 ]
NCc1ccccc1C[NH+]1CCCCCC1
Cc1ccccc1CNC(=O)c1cnn[nH]1
O=Cc1cnn[nH]1
C1CCC[NH2+]CC1
C[C@@H](c1cccs1)[N@H+](C)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
c1ccc(Cc2noc(C[NH2+]Cc3cccs3)n2)cc1
[C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@H1+1][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][S]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][NH2+1][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
0.709506
7.5102
3.944484
0.301576
3.5166
0.690582
0.709506
7.5102
0.188775
[ 8, 12 ]
[ 6, 13 ]
C[NH2+]Cc1nc(Cc2cccc(C(F)(F)F)c2)no1
Cc1noc(C[N@@H+](C)[C@@H](C)c2cccs2)n1
CCc1cccs1
FC(F)(F)c1ccccc1
O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCC1
O=C(/C=C/c1ccccc1)N1CCCC1
[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
0.46644
8.926687
1.983242
0.861931
2.2304
0.53305
0.46644
8.926687
0.365836
[ -1, -1 ]
[ 1, 8 ]
C=Cc1cccc([N+](=O)[O-])c1
O=C(/C=C/c1ccccc1)N1CCCC1
O=CN1CCCC1
O=[NH+][O-]
CC(C)(C)NC(=O)NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1
c1csc(C[N@@H+]2CCc3ccccc3C2)c1
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[C][=C][S][C][Branch1][S][C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][S]
0.772687
6.577924
4.150077
0.242835
2.5281
0.569512
0.772687
6.577924
0.072241
[ 8, 14 ]
[ 6, 14 ]
NC[C@H](c1cccs1)[N@@H+]1CCc2ccccc2C1
CC(C)(C)NC(=O)NCCc1cccs1
CC(C)(C)NC=O
c1ccc2c(c1)CC[NH2+]C2
CCC(=O)NC(=S)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1
c1ccc(-c2ccco2)cc1
[C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2]
[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]
0.770719
7.395346
2.815298
0.624201
2.2956
0.541035
0.770719
7.395346
0.174418
[ 7, 14 ]
[ 6, 14 ]
Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1
CCC(=O)NC(=S)Nc1cccc(Br)c1
CCC(=O)NC=S
O=C([O-])c1ccco1
CN1CCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCCCC3)ccc21
O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCCC1)C1CC1
[C][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][=N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
0.855198
8.065305
3.980386
0.291318
1.315
0.420933
0.855198
8.065305
0.258163
[ 6, 14 ]
[ 6, 14 ]
O=C(NCC[NH+]1CCCCC1)C1CC1
CN1CCc2cc(CCNC(=O)C3CC3)ccc21
CN1CCc2ccccc21
C1CC[NH2+]CC1
Cn1ccnc1Sc1ccc(F)cc1NC(=O)CCOc1ccccc1
O=C(CCOc1ccccc1)Nc1ccccc1Sc1ncc[nH]1
[C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][=C][NH1][Ring1][Branch1]
0.678815
7.963102
2.17215
0.807957
4.118
0.76424
0.678815
7.963102
0.245388
[ 5, 19 ]
[ 6, 14 ]
O=C(CCOc1ccccc1)Nc1cccc(F)c1
Cn1ccnc1Sc1ccc(F)cc1N
Cn1ccnc1S
O=CCCOc1ccccc1
Cn1ccnc1C[N@@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1
c1c[nH]c(C[N@@H+]2CCC[C@@H](c3nnc(C[NH+]4CCCCC4)[nH]3)C2)n1
[C][N][C][=C][N][=C][Ring1][Branch1][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][Ring1][=N][C][C][Ring2][Ring1][Ring2]
[C][=C][NH1][C][Branch2][Ring1][S][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][NH1][Ring1][N][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]
0.567853
6.256122
5.442883
0
-1.9493
0.021126
0.567853
6.256122
0.032015
[ 6, 16 ]
[ 11, 16 ]
Cn1cnnc1C[NH+]1CCC(O)CC1
Cc1nnc([C@@H]2CCC[N@@H+](Cc3nccn3C)C2)n1C
Cn1ccnc1C[NH+]1CCCCC1
OC1CC[NH2+]CC1
CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1
O=C1NC=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N1
[C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2]
[O][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1]
0.825966
6.105186
2.554492
0.698717
3.50542
0.689212
0.825966
6.105186
0.013148
[ 2, 14 ]
[ 2, 14 ]
CC1=C[C@H](c2ccccc2F)NC(=O)N1
CC1=C(C(=O)OCc2ccc(C)cc2)CNC(=O)N1
Cc1ccc(COC=O)cc1
Fc1ccccc1
Cc1c[nH]c(CN(C)C(=O)CCn2cnc3ccccc32)[nH+]1
O=C(CCn1cnc2ccccc21)NCc1[nH]cc[nH+]1
[C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=NH1+1][Ring2][Ring1][Branch1]
[O][=C][Branch1][S][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1]
0.776003
6.239594
3.320673
0.479808
1.53562
0.447954
0.776003
6.239594
0.029949
[ 4, 10 ]
[ 4, 10 ]
CN(C)C(=O)CCn1cnc2ccccc21
CC(=O)N(C)Cc1[nH]cc(C)[nH+]1
Cc1c[nH]c[nH+]1
Cn1cnc2ccccc21
Cc1ccc(NC(=O)COc2cccc3ccccc23)c(C)c1
O=C(COc1cccc2ccccc12)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.771811
9.491327
1.629238
0.963075
4.47414
0.80786
0.771811
9.491327
0.436416
[ -1, -1 ]
[ 4, 9 ]
NC(=O)COc1cccc2ccccc12
Cc1ccc(NC(=O)CO)c(C)c1
Cc1cccc(C)c1
c1ccc2ccccc2c1
O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1
O=C(CCc1ccccc1)N1C[C@H]2CCCCN(C(=O)c3ccnc(-c4cncnc4)c3)[C@H]2C1
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C@H1][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2]
0.587111
7.613074
3.235052
0.504271
3.6245
0.703797
0.587111
7.613074
0.201634
[ 1, 17 ]
[ 9, 17 ]
O=C(c1ccnc(-c2cncnc2)c1)N1CCCC[C@@H]2CNC[C@@H]21
O=C(CCc1ccccc1)N1C[C@H]2CCCCN[C@H]2C1
O=CCCc1ccccc1
O=Cc1ccnc(-c2cncnc2)c1
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(Cl)cccc2s1
O=C(Nc1nc2ccccc2s1)c1cccs1
[C][NH1+1][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]
0.499187
6.66832
3.382914
0.462025
2.7107
0.591876
0.499187
6.66832
0.08354
[ 7, 15 ]
[ 7, 15 ]
C[NH+](C)CCN(C=O)c1nc2c(Cl)cccc2s1
C[NH+](C)CCNC(=O)c1ccc([N+](=O)[O-])s1
O=[N+]([O-])c1cccs1
Clc1cccc2scnc12
O=C(C1CC(O)C1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1
O=C(C1CCC1)N1C[C@H]2[C@H](C1)c1ccccc1[C@@H]2[NH+]1CCOCC1
[O][=C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]
[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]
0.792962
9.215668
4.644238
0.101646
-0.0307
0.256114
0.792962
9.215668
0.401958
[ 6, 18 ]
[ 6, 18 ]
c1ccc2c(c1)[C@H]1CNC[C@@H]1[C@H]2[NH+]1CCOCC1
O=C(C1CC(O)C1)N1C[C@@H]2Cc3ccccc3[C@H]2C1
O=CC1CC(O)C1
C1COCC[NH2+]1
Cc1cc(O)cc(C)c1NC(=O)c1ccccc1
O=C(Nc1ccccc1)c1ccccc1
[C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.792716
8.894472
1.663785
0.953204
3.26134
0.659318
0.792716
8.894472
0.361809
[ -1, -1 ]
[ 8, 11 ]
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CS(=O)(=O)c2ccccc2)cc1
O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.610839
6.226877
1.894253
0.887356
3.33742
0.668636
0.610839
6.226877
0.02836
[ 4, 21 ]
[ 8, 18 ]
O=C(CS(=O)(=O)c1ccccc1)Nc1ccccc1
CC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1
Cc1ccc(CNC=O)cc1
O=[SH](=O)c1ccccc1
Cc1ccccc1C(=O)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1
O=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3[nH]2)CC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S]
0.76042
8.772453
3.142072
0.530837
1.41222
0.43284
0.76042
8.772453
0.346557
[ 8, 13 ]
[ 8, 13 ]
c1ccc2[nH]c(C[NH+]3CCNCC3)nc2c1
Cc1ccccc1C(=O)N1CC[NH+](C)CC1
Cc1ccccc1C=O
c1ccc2[nH]cnc2c1
COC(=O)[C@@H](c1ccccc1F)[N@@H+]1CCC[C@H](Cc2[nH+]ccn2C)C1
c1ccc(C[N@@H+]2CCC[C@H](Cc3[nH]cc[nH+]3)C2)cc1
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][Ring1][=N]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C][C@H1][Branch1][=Branch2][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
0.811004
8.016364
5.263277
0
0.73
0.349283
0.811004
8.016364
0.252046
[ 11, 16 ]
[ 11, 16 ]
Cn1cc[nH+]c1C[C@H]1CCC[NH2+]C1
COC(=O)[C@@H](c1ccccc1F)[NH+]1CCCCC1
COC(=O)Cc1ccccc1F
Cc1[nH+]ccn1C
N#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
O=C(/C=C/c1ccccc1)c1ccccc1
[N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C]
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.605505
8.650594
2.001757
0.856641
4.76118
0.843016
0.605505
8.650594
0.331324
[ -1, -1 ]
[ 5, 9 ]
O=C/C=C/c1ccc(Cl)cc1Cl
C=CC(=O)c1ccc(C#N)cc1
N#Cc1ccccc1
Clc1cccc(Cl)c1
CCCCS(=O)(=O)N(C)Cc1cnn(CC)c1
c1cn[nH]c1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1]
[C][C][=N][NH1][C][=Ring1][Branch1]
0.744737
7.993162
2.442866
0.73061
1.4647
0.439268
0.744737
7.993162
0.249145
[ -1, -1 ]
[ 3, 8 ]
CCn1cc(CN(C)[SH](=O)=O)cn1
CCCCS(=O)(=O)NC
CCCC
CCn1cc(C)cn1
C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1
c1ccc(-c2noc([C@@H]3CCC[NH2+]3)n2)cc1
[C][N@H1+1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring1][S]
[C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S]
0.876858
9.773013
4.295766
0.20121
0.9556
0.376914
0.876858
9.773013
0.471627
[ -1, -1 ]
[ 6, 13 ]
FC(F)(F)Oc1ccc(-c2ncon2)cc1
C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)no1
C[N@@H+]1CC[C@@H](O)C1
OC(F)(F)F
CCN([C@H]1CCS(=O)(=O)C1)S(C)(=O)=O
O=S1(=O)CCCC1
[C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=S][=Branch1][C][=O][C][C][C][C][Ring1][=Branch1]
0.664758
8.378367
3.068511
0.551854
-0.545
0.193123
0.664758
8.378367
0.297296
[ -1, -1 ]
[ 2, 9 ]
COc1ccc(CN(C(=O)C(C)C)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1
O=C(CNCc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.724511
8.36743
2.503124
0.713393
4.0381
0.754454
0.724511
8.36743
0.295929
[ 5, 18 ]
[ 6, 14 ]
CC(C)C(=O)N[C@H](C)C(=O)NCc1ccc(Cl)cc1
CCN(Cc1ccc(OC)cc1)C(=O)C(C)C
COc1ccc(C)cc1
O=CNCc1ccc(Cl)cc1
O=[N+]([O-])c1cnn(-c2ccc(Cl)cn2)c1
c1ccc(-n2cccn2)nc1
[O][=N+1][Branch1][C][O-1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][N]
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O]
0.576175
8.627746
2.353561
0.756126
1.8289
0.483875
0.576175
8.627746
0.328468
[ -1, -1 ]
[ 2, 6 ]
Clc1ccc(-n2cccn2)nc1
O=[N+]([O-])c1cn[nH]c1
O=[NH+][O-]
Clc1cccnc1
O=C(Nc1cnc2ccccc2c1)c1cnccn1
O=C(Nc1cnc2ccccc2c1)c1cnccn1
[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1]
0.757209
8.817285
1.961369
0.86818
2.2771
0.53877
0.757209
8.817285
0.352161
[ -1, -1 ]
[ 2, 12 ]
NC(=O)c1cnccn1
O=CNc1cnc2ccccc2c1
c1ccc2ncccc2c1
c1cnccn1
Cc1cccc(N2CC[NH+](CC(=O)NCCn3cnc(C)c3C)CC2)c1
O=C(C[NH+]1CCN(c2ccccc2)CC1)NCCn1ccnc1
[C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C][NH1+1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][N][C][=C][N][=C][Ring1][Branch1]
0.784355
7.242184
3.437739
0.44636
0.32966
0.30025
0.784355
7.242184
0.155273
[ 5, 14 ]
[ 5, 12 ]
Cc1ncn(CCNC(=O)C[NH+]2CCNCC2)c1C
Cc1cccc(N2CC[NH+](CC=O)CC2)c1
Cc1ccccc1
Cc1ncn(CCN)c1C
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccn1)C2
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C]
0.861903
7.867098
4.890989
0.031146
1.0587
0.389542
0.861903
7.867098
0.233387
[ 11, 19 ]
[ 11, 19 ]
c1ccc(C[N@H+]2C[C@@H]3CC[C@H](C2)NC3)nc1
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2CC[C@@H]1C[NH2+]C2
O=CCc1ccc2c(c1)OCO2
Cc1ccccn1
COc1ccc(C)cc1-n1ccc(C(=O)N2CC(n3ccnc3)C2)n1
O=C(c1ccn(-c2ccccc2)n1)N1CC(n2ccnc2)C1
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][S]
[O][=C][Branch2][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2]
0.73108
7.099457
2.580073
0.691408
2.08292
0.514987
0.73108
7.099457
0.137432
[ 8, 14 ]
[ 8, 14 ]
O=C(c1cc[nH]n1)N1CC(n2ccnc2)C1
COc1ccc(C)cc1-n1ccc(C=O)n1
COc1ccc(C)cc1
c1cn(C2CNC2)cn1
COc1cccc(-c2nn3c(CCc4ccccc4)nnc3s2)c1OC
c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][S][Ring1][S][=C][Ring2][Ring1][=Branch1][O][C]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][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]
0.521144
11.898014
2.264741
0.781503
3.6552
0.707557
0.521144
11.898014
0.737252
[ 6, 10 ]
[ 6, 10 ]
c1ccc(CCc2nnc3scnn23)cc1
COc1cccc(-c2nn3cnnc3s2)c1OC
COc1ccccc1OC
CCc1ccccc1
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1
O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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]
0.653398
7.295974
2.111481
0.825291
3.07152
0.636069
0.653398
7.295974
0.161997
[ 6, 17 ]
[ 10, 17 ]
CCN(C(=O)C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1)c1cccc(C)c1
O=C(C[N@@H+]1CCC[C@H](Oc2ccccc2)C1)Nc1ccccc1
[C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N@@H1+1][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.778356
10.582588
4.292418
0.202166
1.97422
0.501673
0.778356
10.582588
0.572824
[ 5, 21 ]
[ 4, 12 ]
C[N@@H+]1CC[C@](C)(O)[C@H](Oc2cccc(F)c2)C1
CCN(C(=O)C[NH+]1CCC(C)(O)CC1)c1cccc(C)c1
CCN(C=O)c1cccc(C)c1
Oc1cccc(F)c1
CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1
c1cnc(N2CCNCC2)nc1
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
[C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N]
0.775852
8.454799
2.282377
0.776464
0.1852
0.282557
0.775852
8.454799
0.30685
[ 7, 11 ]
[ 7, 11 ]
c1cnc(N2CCNCC2)nc1
CCN(CC)S(=O)(=O)N1CCNCC1
CCN(CC)[SH](=O)=O
c1cncnc1
C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)C[C@H](c2ccc(F)cc2)O1
c1ccc([C@H]2C[N@H+](Cc3ncn[nH]3)CCO2)cc1
[C][C@H1][C][N@@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][NH1][Ring1][Branch1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C]
0.930116
9.529565
4.593731
0.116077
1.7171
0.470182
0.930116
9.529565
0.441196
[ 3, 15 ]
[ 3, 15 ]
C[C@H]1C[NH2+]C[C@H](c2ccc(F)cc2)O1
C[C@H]1C[N@@H+](Cc2ncnn2C(C)(C)C)CCO1
Cc1ncnn1C(C)(C)C
Fc1ccccc1
O=C([O-])c1cccc(S(=O)(=O)N2CCCCC2)c1
O=S(=O)(c1ccccc1)N1CCCCC1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
0.785622
10.079618
2.272219
0.779366
0.2247
0.287395
0.785622
10.079618
0.509952
[ -1, -1 ]
[ 2, 7 ]
O=S(=O)(c1ccccc1)N1CCCCC1
O=C([O-])c1ccccc1
O=C[O-]
O=[SH](=O)N1CCCCC1
COCC[NH+]1CCN(Cc2nnnn2-c2cc(C)ccc2F)CC1
c1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1
[C][O][C][C][NH1+1][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
0.768114
6.844592
3.572088
0.407975
-0.54328
0.193333
0.768114
6.844592
0.105574
[ 7, 13 ]
[ 7, 13 ]
Cc1ccc(F)c(-n2nnnc2C)c1
COCC[NH+]1CCN(Cc2nnn[nH]2)CC1
COCC[NH+]1CCNCC1
Cc1ccc(F)cc1
CC1(C)CC(=O)c2sc(NC(=O)c3cc(-c4ccccc4)on3)nc2C1
O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(-c2ccccc2)on1
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=N][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O]
0.74955
7.418529
2.482966
0.719152
4.2055
0.774957
0.74955
7.418529
0.177316
[ 8, 14 ]
[ 8, 14 ]
NC(=O)c1cc(-c2ccccc2)on1
CC1(C)CC(=O)c2sc(NC(=O)c3ccon3)nc2C1
CC1(C)CC(=O)c2scnc2C1
c1ccccc1
COc1ccc([C@H]2CN(C(=O)c3ccsc3)CC[N@H+]2C)cc1
O=C(c1ccsc1)N1CC[NH2+][C@@H](c2ccccc2)C1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][N@H1+1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
0.930062
12.873903
3.922713
0.307796
1.4685
0.439733
0.930062
12.873903
0.859238
[ 5, 8 ]
[ 5, 8 ]
C[NH+]1CCN(C(=O)c2ccsc2)CC1
COc1ccc([C@H]2CNCC[N@H+]2C)cc1
COc1ccccc1
O=Cc1ccsc1
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1
O=C(COc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N]
0.893723
6.420928
2.20047
0.799866
3.63702
0.705331
0.893723
6.420928
0.052616
[ 7, 16 ]
[ 9, 16 ]
O=CNc1ccc(C(=O)N2CCCC2)cc1
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1
CCOc1ccccc1C
O=CN1CCCC1
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)c2)CCN1
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)C3CC3)c2)CCN1
[O][=C][C][N][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][=C]
[O][=C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][C][C][N][Ring2][Ring1][N]
0.709375
8.597283
2.471163
0.722525
2.4044
0.554361
0.709375
8.597283
0.32466
[ 6, 13 ]
[ 6, 14 ]
O=C(c1ccccc1)N(Cc1c(F)cccc1Cl)C1CC1
O=C1CN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CCN1
O=C1CN([SH](=O)=O)CCN1
Cc1c(F)cccc1Cl
COc1cccc(C#N)c1OCC(=O)N1CCCCCC1
O=C(COc1ccccc1)N1CCCCCC1
[C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]
0.852861
7.726749
2.039213
0.845939
2.34828
0.547488
0.852861
7.726749
0.215844
[ -1, -1 ]
[ 9, 13 ]
O=C(CO)N1CCCCCC1
COc1cccc(C#N)c1OCC=O
COc1cccc(C#N)c1
C1CCCNCC1
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(-n2cccc2)c1
[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]
[O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]
0.584856
8.385871
2.101221
0.828223
4.2109
0.775619
0.584856
8.385871
0.298234
[ -1, -1 ]
[ 2, 16 ]
O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1
O=S(=O)(c1cccnc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#C][N@@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C]
0.881508
9.563075
4.049875
0.271464
0.4858
0.319374
0.881508
9.563075
0.445384
[ 2, 12 ]
[ 2, 12 ]
O=[SH](=O)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1
O=S(=O)(c1cccnc1)N1CCCC1
c1ccncc1
c1ccc2c(c1)CC[NH2+]C2
CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(C)cc1
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.760181
6.390963
3.038748
0.560358
4.03386
0.753935
0.760181
6.390963
0.04887
[ 2, 8 ]
[ 3, 8 ]
Cc1cc(C)cc(N([C@H](C)C=O)S(C)(=O)=O)c1
CC[C@@H](NC(=O)[C@@H](C)NS(C)(=O)=O)c1ccc(C)cc1
CC[C@@H](N)c1ccc(C)cc1
Cc1cccc(C)c1
NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12
O=C1[C@@H]2[C@H](C[N@@H+]3C=Cc4ccccc4[C@@H]23)C(=O)N1c1ccc2c(c1)OCO2
[N][C][=Branch1][C][=O][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][S][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][O][Ring1][#Branch2]
[O][=C][C@@H1][C@H1][Branch2][Ring1][C][C][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
0.686169
7.87376
4.603324
0.113336
-0.0011
0.259739
0.686169
7.87376
0.23422
[ -1, -1 ]
[ 2, 7 ]
C[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1
C(#CC1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C1)c1ccccc1
[C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][Branch1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring2][Branch1][C][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][#Branch2][Ring1][#C][#C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.627774
7.016132
4.44662
0.158109
4.0523
0.756193
0.627774
7.016132
0.127017
[ 2, 21 ]
[ 2, 21 ]
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c1
O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][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]
0.834065
6.713065
1.932285
0.87649
3.99624
0.749327
0.834065
6.713065
0.089133
[ 6, 15 ]
[ 6, 13 ]
O=C(Nc1ccccc1Cl)C1CCN([SH](=O)=O)CC1
Cc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
Cc1ccc(C)cc1
O=CNc1ccccc1Cl
CC[C@H](C(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[N@H+](C)CC
C1C2CC3CC1CC(C2)C3
[C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][N@H1+1][Branch1][C][C][C][C]
[C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1]
0.69171
9.286152
6.146764
0
0.4995
0.321052
0.69171
9.286152
0.410769
[ -1, -1 ]
[ 5, 16 ]
CC[C@H](C(N)=O)[N@H+](C)CC
CCCC(=O)NC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
OC12CC3C[C@H](C1)C[C@@H](C3)C2
CC[NH2+]C
COC(=O)c1ccc(S(=O)(=O)N(C)C)nc1
c1ccncc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][N]
[C][=C][C][=N][C][=C][Ring1][=Branch1]
0.705665
9.235927
2.148199
0.8148
0.1185
0.274387
0.705665
9.235927
0.404491
[ -1, -1 ]
[ 3, 7 ]
CN(C)S(=O)(=O)c1ccccn1
COC(=O)c1cccnc1
COC=O
CN(C)[SH](=O)=O
CCOC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F
c1cn[nH]c1
[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F]
[C][C][=N][NH1][C][=Ring1][Branch1]
0.771382
8.579735
2.509082
0.711691
2.8336
0.606929
0.771382
8.579735
0.322467
[ -1, -1 ]
[ 4, 13 ]
CC(C)(C)n1nccc1C(F)(F)F
CCOC(=O)c1cnn(C(C)(C)C)c1
CCOC=O
FC(F)F
Cc1ccc(NC(=O)c2nnn(-c3ccc(C)cc3)c2O)cc1
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1
[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][O][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]
0.779437
8.478684
2.029656
0.84867
2.84204
0.607963
0.779437
8.478684
0.309836
[ 4, 11 ]
[ 5, 11 ]
CCCC[N@H+](C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1
c1ccccc1
[C][C][C][C][N@H1+1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.807239
8.682933
3.808167
0.340524
1.20008
0.406858
0.807239
8.682933
0.335367
[ -1, -1 ]
[ 5, 10 ]
CCC(=O)Nc1ccc(C#N)cc1
CCCC[N@H+](C)[C@@H](C)C(N)=O
CCCC[NH2+]C
N#Cc1ccccc1
O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1
O=C(NCC[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnc[nH]1
[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]
[O][=C][Branch2][Ring1][=Branch1][N][C][C][C@@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][N][=C][NH1][Ring1][Branch1]
0.732688
6.172689
4.17987
0.234323
0.6346
0.337598
0.732688
6.172689
0.021586
[ 1, 8 ]
[ 4, 8 ]
c1ccc(C[NH+]2CCCC2)cc1
O=C(NCC[C@@H]1CC[NH2+]C1)c1cnc[nH]1
CCNC(=O)c1cnc[nH]1
Cc1ccccc1
Cc1ccc(C(=O)[O-])cc1-n1c(C)ccc1C
c1ccc(-n2cccc2)cc1
[C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C]
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O]
0.785897
8.801236
2.62088
0.679749
1.76606
0.476178
0.785897
8.801236
0.350155
[ -1, -1 ]
[ 4, 9 ]
Cc1ccccc1-n1c(C)ccc1C
Cc1ccc(C(=O)[O-])cc1
O=C[O-]
Cc1ccc(C)[nH]1
O=C(Nc1cccc(Cl)c1)c1cn(-c2ccccc2)nc1-c1cccnc1
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccnc1
[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.55565
8.474807
1.981758
0.862355
4.84
0.85267
0.55565
8.474807
0.309351
[ 9, 12 ]
[ 9, 20 ]
c1ccc(-n2ccc(-c3cccnc3)n2)cc1
O=C(Nc1cccc(Cl)c1)c1cnn(-c2ccccc2)c1
O=CNc1cccc(Cl)c1
c1ccncc1
Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CN(C(=O)c1ccncc1)C2
O=C(Nc1ccccc1)[C@H]1CN(C(=O)c2ccncc2)Cc2c[nH]nc21
[C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][P]
0.7575
6.619727
3.081305
0.548198
2.3325
0.545555
0.7575
6.619727
0.077466
[ 6, 18 ]
[ 6, 18 ]
Cn1cc2c(n1)CCN(C(=O)c1ccncc1)C2
Cn1cc2c(n1)[C@@H](C(=O)Nc1ccccc1F)CNC2
O=CNc1ccccc1F
O=Cc1ccncc1
COC[C@@]1(O)CCN(C(=O)Nc2ccc(SC)cc2)CC1(C)C
O=C(Nc1ccccc1)N1CCCCC1
[C][O][C][C@@][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][Branch1][C][C][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
0.828509
6.972551
3.107157
0.540812
3.0498
0.633409
0.828509
6.972551
0.121569
[ -1, -1 ]
[ 2, 7 ]
CSc1ccc(NC(=O)N2CC[C@H](O)C(C)(C)C2)cc1
COC[C@@]1(O)CCNCC1(C)C
COC
CSc1ccc(NC=O)cc1
CCN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1
O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1
[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.711864
9.010939
1.86165
0.896671
4.4768
0.808186
0.711864
9.010939
0.376367
[ 2, 13 ]
[ 2, 13 ]
CC(C)(C)c1csc(CNC(=O)c2ncoc2C2CC2)n1
O=C(NCc1nccs1)c1ncoc1C1CC1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1]
0.941286
7.400993
2.822191
0.622231
3.236
0.656214
0.941286
7.400993
0.175124
[ -1, -1 ]
[ 3, 11 ]
CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)c([N+](=O)[O-])c1C
O=C(Cn1cccn1)Nc1ccccc1
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C]
[O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.514403
7.414203
2.76167
0.639523
3.32974
0.667695
0.514403
7.414203
0.176775
[ -1, -1 ]
[ 10, 17 ]
CCn1nc(C)c([N+](=O)[O-])c1C
CSc1ccccc1NC(=O)[C@@H](C)n1nc(C)cc1C
CSc1ccccc1NC=O
O=[NH+][O-]
COc1cccc(CCC(=O)N2C[C@@H](C)[C@@](C)(O)C2)c1
O=C(CCc1ccccc1)N1CCCC1
[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][C]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
0.913591
9.241211
3.009244
0.568787
1.8571
0.487329
0.913591
9.241211
0.405151
[ -1, -1 ]
[ 6, 10 ]
CCC(=O)N1C[C@@H](C)[C@@](C)(O)C1
COc1cccc(CCC=O)c1
COc1ccccc1
C[C@@H]1CNC[C@]1(C)O
O=C(COc1cccc(Cl)c1)Nc1cccnc1
O=C(COc1ccccc1)Nc1cccnc1
[O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.921759
8.260854
1.67025
0.951357
2.7525
0.596996
0.921759
8.260854
0.282607
[ -1, -1 ]
[ 3, 11 ]
O=C(CO)Nc1cccnc1
NC(=O)COc1cccc(Cl)c1
Clc1ccccc1
c1ccncc1
N#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
O=C1S/C(=C/c2ccccc2)C(=O)N1Cc1ccccc1
[N][#C][C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]
[O][=C][S][/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][=C][Ring1][=Branch1]
0.415764
10.672056
2.291357
0.773898
3.73368
0.717169
0.415764
10.672056
0.584007
[ 8, 14 ]
[ 8, 14 ]
O=C1CSC(=O)N1Cc1ccc([N+](=O)[O-])cc1
CN1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O
Cc1ccc(OCC#N)cc1
O=[N+]([O-])c1ccccc1
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1
O=C(COc1ccccc1-n1cnnc1)Nc1cc2c(s1)CCCC2
[C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
0.71703
7.697971
2.625797
0.678344
3.4052
0.676938
0.71703
7.697971
0.212246
[ -1, -1 ]
[ 8, 21 ]
Cc1ccc(OCC=O)c(-n2cnnc2)c1
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
N#Cc1c(N)sc2c1CCCC2
c1nnc[nH]1
CN(C)C(=O)N1C[C@H]2C[N@H+](CCOc3ccccc3)C[C@@]2(C(=O)[O-])C1
c1ccc(OCC[N@@H+]2CC3CNC[C@H]3C2)cc1
[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N@H1+1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch1][S][O][C][C][N@@H1+1][C][C][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][=C][Ring1][P]
0.689835
8.355854
4.72131
0.079626
-1.6864
0.053326
0.689835
8.355854
0.294482
[ -1, -1 ]
[ 4, 9 ]
O=C([O-])[C@]12CNC[C@H]1C[N@H+](CCOc1ccccc1)C2
CN(C)C(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)[O-])C1
CN(C)C=O
CCOc1ccccc1
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.618004
10.283808
3.815532
0.338419
4.4219
0.801461
0.618004
10.283808
0.535476
[ 8, 15 ]
[ 8, 15 ]
CCCCN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O
O=C1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
[C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S][=O]
[O][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][S]
0.828626
8.868917
2.667957
0.666298
2.4309
0.557607
0.828626
8.868917
0.358615
[ -1, -1 ]
[ 3, 8 ]
Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)no1
O=C(Nc1ccccc1)Nc1ccon1
[C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]
0.878365
7.950727
1.936291
0.875345
3.93382
0.741682
0.878365
7.950727
0.243841
[ -1, -1 ]
[ 3, 7 ]
NC(=O)Nc1ccc(Cl)c(Cl)c1
Cc1cc(NC(N)=O)no1
Cc1ccno1
Clc1ccccc1Cl
COc1ccc(Cl)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Ring1][=N][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]
0.741189
6.703973
2.029031
0.848848
3.49862
0.68838
0.741189
6.703973
0.087997
[ 8, 15 ]
[ 9, 15 ]
C[C@@H](C[NH3+])N(C)C(=O)c1ccccc1Br
c1ccccc1
[C][C@@H1][Branch1][Ring1][C][NH3+1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.881264
7.429151
3.245614
0.501253
1.1515
0.400908
0.881264
7.429151
0.178644
[ -1, -1 ]
[ 3, 7 ]
CNC(=O)c1ccccc1Br
C[C@@H](C[NH3+])N(C)C=O
CCC[NH3+]
Brc1ccccc1
O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1
O=C(Nc1cccc(-c2cnc[nH]2)c1)N1CCC[C@H](Cn2ccnc2)C1
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][N]
0.758179
9.523103
2.999148
0.571672
3.2173
0.653924
0.758179
9.523103
0.440388
[ 1, 18 ]
[ 1, 19 ]
CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccccc4C)[C@@H]3C2=O)cc1
O=C(CN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21)Nc1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][N][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][=C][C][N][N][=N][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.79252
6.99235
3.113154
0.539099
2.48932
0.564762
0.79252
6.99235
0.124044
[ 5, 15 ]
[ 5, 12 ]
Cc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)NC(=O)[C@H]21
CCc1ccc(N2C(=O)[C@H]3N=NN[C@@H]3C2=O)cc1
CCc1ccccc1
CC(=O)Nc1ccccc1C
Cc1ccoc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1
O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccco1
[C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S]
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1]
0.898049
9.574498
2.106153
0.826813
2.07792
0.514374
0.898049
9.574498
0.446812
[ 5, 16 ]
[ 7, 14 ]
Nc1ccc(OCC(=O)N2CCOCC2)cc1
COc1ccc(NC(=O)c2occc2C)cc1
Cc1ccoc1C=O
O=CN1CCOCC1
Cc1cc(C)c2[nH]c(C(=O)NCC3(C(=O)[O-])CCCC3)c(C)c2c1
O=C(NCC1CCCC1)c1cc2ccccc2[nH]1
[C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][Ring1][Branch2][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
0.901937
8.317057
2.975158
0.578526
2.13326
0.521152
0.901937
8.317057
0.289632
[ -1, -1 ]
[ 7, 12 ]
O=CNCC1(C(=O)[O-])CCCC1
Cc1cc(C)c2[nH]c(C(=O)NCC3CCCC3)c(C)c2c1
Cc1cc(C)c2[nH]cc(C)c2c1
O=C[O-]
CCOc1cc(Br)c(CC(=O)NC(C)C)cc1OCC
c1ccccc1
[C][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.825544
7.284364
2.052959
0.842012
3.3136
0.665719
0.825544
7.284364
0.160546
[ -1, -1 ]
[ 2, 7 ]
S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
S=C(NCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
0.830254
7.38538
3.080513
0.548425
1.4618
0.438913
0.830254
7.38538
0.173172
[ 9, 13 ]
[ 9, 13 ]
CCN1CC[NH2+][C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
O=C1NCC[NH2+][C@@H]1Cc1ccc(-c2ccccc2)cc1
[C][C][N][C][C][NH2+1][C@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring1][=C][C][Ring2][Ring1][Branch1][=O]
[O][=C][N][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
0.909389
9.76126
3.369151
0.465957
1.6988
0.46794
0.909389
9.76126
0.470158
[ 6, 11 ]
[ 6, 11 ]
COc1cccc(-c2ccc(C)cc2)c1
CCN1CC[NH2+][C@H](Cc2ccccc2)C1=O
CCN1CC[NH2+]CC1=O
COc1ccccc1
CCc1[nH]nc(C(=O)N2C[C@@H](C(C)C)O[C@@H](c3ccccc3)C2)c1C
O=C(c1cc[nH]n1)N1CCO[C@@H](c2ccccc2)C1
[C][C][C][NH1][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=Ring2][Ring1][=Branch1][C]
[O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
0.925529
8.168728
3.434333
0.447333
3.51882
0.690854
0.925529
8.168728
0.271091
[ 5, 15 ]
[ 7, 15 ]
CC(C)[C@@H]1CNC[C@H](c2ccccc2)O1
CCc1[nH]nc(C(=O)N2CCO[C@H](C(C)C)C2)c1C
CCc1[nH]nc(C=O)c1C
c1ccccc1
COc1ccc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2[O-])cc1OC
O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][=Branch1][C][=O][/C][Ring1][=Branch1][=C][\C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O-1][C][=C][Ring2][Ring1][#Branch1][O][C]
[O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][Ring1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
0.341754
11.430234
2.958217
0.583367
2.0301
0.508517
0.341754
11.430234
0.678779
[ 5, 12 ]
[ 5, 12 ]
O=C1ON=C/C1=C/c1cccc([N+](=O)[O-])c1[O-]
C=C1C(=O)ON=C1c1ccc(OC)c(OC)c1
COc1ccccc1OC
O=[N+]([O-])c1ccccc1[O-]
Cc1ccc(/[NH+]=C(\N)Nc2ncccc2[N+](=O)[O-])cc1
C(Nc1ccccn1)=[NH+]c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][Ring2][/NH1+1][=C][Branch1][C][\N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1]
[C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.324973
7.559911
3.276805
0.492341
0.43712
0.313411
0.324973
7.559911
0.194989
[ -1, -1 ]
[ 5, 14 ]
Cc1ccc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1
O=C(CNc1ccc2c(c1)OCCO2)NCc1ccccc1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.779737
7.583261
2.785736
0.632647
2.71804
0.592775
0.779737
7.583261
0.197908
[ 8, 13 ]
[ 8, 13 ]
CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCCO2
Cc1ccc(C)c([C@H](C)NC(=O)CNS(C)(=O)=O)c1
CCc1cc(C)ccc1C
c1ccc2c(c1)OCCO2
CCCc1nnsc1C(=O)N1CCc2nc(NC(=O)OCC)sc2C1
O=C(c1cnns1)N1CCc2ncsc2C1
[C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][S][C][=Ring1][O][C][Ring1][#C]
[O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2]
0.855152
7.201421
2.744056
0.644555
2.714
0.59228
0.855152
7.201421
0.150178
[ 7, 15 ]
[ 9, 15 ]
CCOC(=O)Nc1nc2c(s1)CNCC2
CCCc1nnsc1C(=O)N1CCc2ncsc2C1
CCCc1nnsc1C=O
CCOC(N)=O
CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1SC
O=C(Nc1ccccc1)c1cccnc1
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.719368
7.752478
2.374038
0.750275
4.9208
0.862566
0.719368
7.752478
0.21906
[ -1, -1 ]
[ 8, 15 ]
CCN(CC)c1ccccc1NC(=O)c1cccnc1SC
CCN(CC)c1ccc(C(F)(F)F)cc1N
FC(F)F
CSc1ncccc1C=O
C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1
O=C1Nc2ccccc2[C@]12C[C@H](c1ccc(OCc3ccccc3)cc1)CN2
[C][C@@H1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@H1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][Ring1][P][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C]
[O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N][Ring2][Ring1][Ring1]
0.456025
7.557951
4.204627
0.22725
3.9729
0.746469
0.456025
7.557951
0.194744
[ 17, 21 ]
[ 13, 17 ]
C[C@@H]1N[C@@]2(C[C@@H]1c1ccc(OCc3cccc(F)c3)cc1)C(=O)Nc1ccccc12
C[C@H]1C[C@@H]([N+](=O)[O-])[C@]2(N1)C(=O)Nc1ccccc12
O=[NH+][O-]
Fc1cccc(COc2ccccc2)c1
CCC[C@H](n1nnc2ccccc21)[NH+]1CCOCC1
c1ccc2c(c1)nnn2C[NH+]1CCOCC1
[C][C][C][C@H1][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
0.87846
7.993569
4.14174
0.245217
0.6451
0.338885
0.87846
7.993569
0.249196
[ -1, -1 ]
[ 2, 12 ]
c1ccc2c(c1)nnn2C[NH+]1CCOCC1
CCCCn1nnc2ccccc21
CCC
C1COCC[NH2+]1
Cc1cc([C@@H]2CCCN(C(=O)N[C@H](C)c3ncc(C)s3)C2)[nH]n1
O=C(NCc1nccs1)N1CCC[C@@H](c2ccn[nH]2)C1
[C][C][C][=C][Branch2][Ring1][#C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][P][NH1][N][=Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O]
0.906039
6.81109
3.625822
0.392622
3.13324
0.643628
0.906039
6.81109
0.101386
[ 3, 11 ]
[ 3, 11 ]
Cc1cnc([C@@H](C)NC(=O)N2CCCCC2)s1
Cc1cc([C@@H]2CCCN(C(N)=O)C2)[nH]n1
Cc1cc[nH]n1
CCc1ncc(C)s1
COc1cccc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O
O=C(Nc1cccc(/N=C/c2ccccc2)c1)c1ccco1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][/C][=N][/C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1][O]
[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1]
0.689892
13.17137
2.280347
0.777044
3.9967
0.749384
0.689892
13.17137
0.896421
[ 6, 14 ]
[ 6, 13 ]
C=Nc1cccc(NC(=O)c2ccco2)c1
COc1cccc(/C=N/c2ccccc2)c1O
COc1ccccc1O
NC(=O)c1ccco1
Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@@H](c1ccc2c(c1)OCO2)[NH+](C)C
O=C(Cc1ccc2c(c1)OCO2)NCc1cn[nH]c1
[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1+1][Branch1][C][C][C]
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][=N][NH1][C][=Ring1][Branch1]
0.695329
7.341658
3.747951
0.357728
-0.02766
0.256486
0.695329
7.341658
0.167707
[ 8, 15 ]
[ 8, 15 ]
C[NH+](C)[C@@H](C(=O)NCCO)c1ccc2c(c1)OCO2
Cc1nn(C)c(C)c1CN(CCO)C(=O)C[NH+](C)C
Cc1nn(C)c(C)c1C
c1ccc2c(c1)OCO2
Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)c3ccccc3)c2c1
O=C(Nc1c[nH]c2ccccc12)c1ccccc1
[C][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#C][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.775084
8.920996
2.294927
0.772878
2.09212
0.516113
0.775084
8.920996
0.365124
[ -1, -1 ]
[ 6, 10 ]
Cc1ccc2[nH]cc(NC(=O)c3ccccc3)c2c1
Cc1ccc2[nH]c(C(=O)[O-])cc2c1
O=C[O-]
NC(=O)c1ccccc1
Cc1ccc(CS(=O)(=O)Nc2ccc(Cl)cc2)cc1
O=S(=O)(Cc1ccccc1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.936714
11.008068
1.670995
0.951144
3.59032
0.699611
0.936714
11.008068
0.626009
[ -1, -1 ]
[ 4, 9 ]
CS(=O)(=O)Nc1ccc(Cl)cc1
Cc1ccc(CS(N)(=O)=O)cc1
Cc1ccccc1
Clc1ccccc1
CCOc1cnc(-c2ccc(Cl)cc2)o1
c1ccc(-c2ncco2)cc1
[C][C][O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N]
[C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]
0.800179
9.26477
2.237483
0.789291
3.3937
0.675529
0.800179
9.26477
0.408096
[ -1, -1 ]
[ 2, 6 ]
Clc1ccc(-c2ncco2)cc1
CCOc1cnco1
CCO
Clc1ccccc1
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Size of the auto-converted Parquet files:
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Number of rows:
1,280