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([C@H]1CCOC1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
O=C([C@H]1CCOC1)N(Cc1ccccc1)c1ccccc1
[O][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.624752
6.775687
2.561615
0.696681
3.1645
0.647457
0.624752
6.775687
0.096961
[ 6, 8 ]
[ 6, 12 ]
O=[N+]([O-])c1ccc(CNc2ccccc2)cc1
O=C([C@H]1CCOC1)N(Cc1ccccc1)c1ccccc1
O=C[C@H]1CCOC1
O=[NH+][O-]
O=C(CCc1nc(C2CC2)no1)N1CCCN(c2nccs2)CC1
O=C(CCc1nc(C2CC2)no1)N1CCCN(c2nccs2)CC1
[O][=C][Branch1][P][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N]
[O][=C][Branch1][P][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N]
0.824166
6.75718
2.494913
0.715739
2.075
0.514017
0.824166
6.75718
0.094648
[ -1, -1 ]
[ 1, 16 ]
O=CN1CCCN(c2nccs2)CC1
O=C(CCc1nc(C2CC2)no1)N1CCCNCC1
CCc1nc(C2CC2)no1
c1cscn1
COc1nn(C)c2c1CCCN(C(=O)Nc1ccccc1C)C2
O=C(Nc1ccccc1)N1CCCc2cn[nH]c2C1
[C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][#Branch2]
0.926967
7.838123
2.423156
0.736241
2.71742
0.592699
0.926967
7.838123
0.229765
[ -1, -1 ]
[ 11, 14 ]
Cc1ccccc1NC=O
COc1nn(C)c2c1CCCN(C(N)=O)C2
COc1nn(C)c2c1CCCNC2
Cc1ccccc1
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
O=C(Nc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]
0.712022
7.484547
2.144035
0.81599
4.5393
0.81584
0.712022
7.484547
0.185568
[ 2, 17 ]
[ 2, 17 ]
NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCNCC1
FC(F)(F)c1ccc(Cl)cc1
O=[SH](=O)Cc1ccccc1
O=C(c1cn(-c2ccc(Cl)cc2)nn1)N1CC[N@H+]2CCCC[C@H]2C1
O=C(c1cn(-c2ccccc2)nn1)N1CC[N@H+]2CCCC[C@H]2C1
[O][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][N][N][C][C][N@H1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][N][C][C][N@H1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2]
0.875399
8.18907
4.204293
0.227345
0.8139
0.359559
0.875399
8.18907
0.273634
[ 4, 13 ]
[ 4, 13 ]
O=C(c1c[nH]nn1)N1CC[N@H+]2CCCC[C@H]2C1
O=Cc1cn(-c2ccc(Cl)cc2)nn1
Clc1ccccc1
C1CC[N@@H+]2CCNC[C@@H]2C1
CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)c(Cl)c1
O=C(COc1ccccc1)NCc1ccccn1
[C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
0.585246
6.851111
2.097542
0.829274
2.5086
0.567123
0.585246
6.851111
0.106389
[ 7, 12 ]
[ 7, 13 ]
O=C(COc1ccccc1Cl)NCc1ccccn1
CCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1
CCCCN[SH](=O)=O
O=CNCc1ccccn1
CO[C@@H]1CN(C(=O)N2CCC(C)CC2)C[C@H]1c1c[nH]nn1
O=C(N1CCCCC1)N1CC[C@H](c2c[nH]nn2)C1
[C][O][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C@H1][Ring1][=C][C][=C][NH1][N][=N][Ring1][Branch1]
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@H1][Branch1][Branch2][C][=C][NH1][N][=N][Ring1][Branch1][C][Ring1][#Branch2]
0.88489
9.307899
3.916587
0.309547
1.0708
0.391024
0.88489
9.307899
0.413487
[ -1, -1 ]
[ 4, 15 ]
CO[C@@H]1CNC[C@H]1c1c[nH]nn1
CO[C@H]1CCN(C(=O)N2CCC(C)CC2)C1
CC1CCN(C=O)CC1
c1c[nH]nn1
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccccc3)CC2)cc1
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccccc1
[C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.684082
7.518291
2.538836
0.70319
4.5744
0.820139
0.684082
7.518291
0.189786
[ 9, 13 ]
[ 6, 13 ]
O=C(C1CCN([SH](=O)=O)CC1)N1CCC[C@@H]1c1ccccc1
CC(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1
CC(C)c1ccccc1
O=CN1CCC[C@@H]1c1ccccc1
Cc1ccccc1NC(=O)c1c(C)nn(C)c1C
O=C(Nc1ccccc1)c1cn[nH]c1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
0.880883
9.092691
1.789253
0.917356
2.59766
0.578031
0.880883
9.092691
0.386586
[ -1, -1 ]
[ 6, 9 ]
Cc1nn(C)c(C)c1C(N)=O
Cc1ccccc1NC=O
Cc1ccccc1
Cc1cc(C)n(C)n1
Cc1ccccc1NC(=O)C(=O)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
O=C(C[C@H]1OC(=O)c2ccccc21)C(=O)Nc1ccccc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][Branch1][P][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]
[O][=C][Branch2][Ring1][C][C][C@H1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.380208
7.77543
3.355195
0.469944
2.05962
0.512133
0.380208
7.77543
0.221929
[ 9, 12 ]
[ 9, 12 ]
O=C[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
Cc1ccccc1NC(=O)C(=O)C[N+](=O)[O-]
Cc1ccccc1NC=O
O=C1OCc2ccccc21
CS(=O)(=O)N(CC(=O)NCCCc1ccc(F)cc1)c1ccccc1Cl
O=C(CNc1ccccc1)NCCCc1ccccc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.694957
7.056807
2.032035
0.84799
2.9941
0.626587
0.694957
7.056807
0.132101
[ 5, 18 ]
[ 3, 7 ]
O=C(CNc1ccccc1Cl)NCCCc1ccc(F)cc1
CS(=O)(=O)N(CC=O)c1ccccc1Cl
C[SH](=O)=O
NCCCc1ccc(F)cc1
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(N)c1
O=C(COc1ccccc1)Nc1ccccc1
[C][C][C@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=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]
0.827291
9.40228
2.271079
0.779692
3.37332
0.673033
0.827291
9.40228
0.425285
[ 2, 13 ]
[ 2, 13 ]
CCCC(=O)Nc1cccc(N)c1
CC[C@H](Oc1ccc(C)cc1)C(N)=O
Cc1ccc(O)cc1
Nc1ccccc1
Cc1noc(C)c1CO[C@@H]1CN(C(=O)Cc2cccnc2)CC(=O)N(CC(C)C)C1
O=C1CN(C(=O)Cc2cccnc2)C[C@@H](OCc2cnoc2)CN1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1]
[O][=C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][#Branch2][O][C][C][C][=N][O][C][=Ring1][Branch1][C][N][Ring2][Ring1][#Branch1]
0.689714
6.514513
3.175103
0.521399
2.14114
0.522117
0.689714
6.514513
0.064314
[ 7, 11 ]
[ 8, 11 ]
CC(C)CN1CCCN(C(=O)Cc2cccnc2)CC1=O
Cc1noc(C)c1CO[C@@H]1CNCC(=O)N(CC(C)C)C1
Cc1noc(C)c1CO
O=CCc1cccnc1
CC(C)(C)CC(=O)N1CCC2(CC1)C[NH2+]CCO2
C1CC2(CCN1)C[NH2+]CCO2
[C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][NH2+1][C][C][O][Ring1][Branch2]
[C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][NH2+1][C][C][O][Ring1][=Branch2]
0.736022
7.901772
4.155835
0.24119
0.3774
0.306097
0.736022
7.901772
0.237722
[ -1, -1 ]
[ 3, 6 ]
Cc1ccncc1[C@@H]1CCCCN1C(=O)c1ccccc1
O=C(c1ccccc1)N1CCCC[C@H]1c1cccnc1
[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.838908
8.14581
2.423549
0.736129
3.75742
0.720077
0.838908
8.14581
0.268226
[ 6, 14 ]
[ 6, 12 ]
O=C(c1ccccc1)N1CCCCC1
Cc1ccncc1[C@@H]1CCCCN1
Cc1ccncc1
O=Cc1ccccc1
O=C([O-])[C@@H](Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
c1ccc(COc2ccccc2)cc1
[O][=C][Branch1][C][O-1][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.871351
9.951854
2.6142
0.681657
2.8634
0.610579
0.871351
9.951854
0.493982
[ -1, -1 ]
[ 4, 11 ]
Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2
O=C(C(=O)N1CCN(c2cc3c(cn2)COCC3)CC1)N1CCCC1
[C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][#Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2]
[O][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][O][C][C][Ring1][Branch2][C][C][Ring1][S][N][C][C][C][C][Ring1][Branch1]
0.648909
6.790647
2.865138
0.60996
1.384
0.429384
0.648909
6.790647
0.098831
[ 3, 7 ]
[ 3, 9 ]
O=C(C(=O)N1CCNCC1)N1CCCC1
Cc1nc(N2CCN(C=O)CC2)c(C#N)c2c1COC(C)(C)C2
Cc1ncc(C#N)c2c1COC(C)(C)C2
O=CN1CCCC1
COc1ncc(C[N@H+]2CCCC[C@@H]2CCc2cccc(O)c2)cn1
c1ccc(CC[C@H]2CCCC[N@@H+]2Cc2cncnc2)cc1
[C][O][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C@H1][C][C][C][C][N@@H1+1][Ring1][=Branch1][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
0.84827
11.412591
4.239023
0.217422
1.761
0.475558
0.84827
11.412591
0.676574
[ 6, 12 ]
[ 6, 12 ]
Oc1cccc(CC[C@H]2CCCC[NH2+]2)c1
COc1ncc(C[NH+]2CCCCC2)cn1
COc1ncc(C)cn1
CCc1cccc(O)c1
COc1cncc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2cccc(O)c2)c1
O=C(c1ccccc1)N1CC2(CCOCC2)c2cc(-c3cccnc3)ccc21
[C][O][C][=C][N][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][=N]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][Ring2][Ring1][Ring2]
0.693839
9.149874
3.087804
0.546342
4.1714
0.770781
0.693839
9.149874
0.393734
[ 6, 22 ]
[ 6, 20 ]
O=C(c1cccc(O)c1)N1CC2(CCOCC2)c2ccccc21
COc1cncc(-c2ccc3c(c2)C2(CCOCC2)CN3)c1
COc1cccnc1
O=Cc1cccc(O)c1
CN(C)S(=O)(=O)c1ccc(Oc2ncccc2C(F)(F)F)cc1
c1ccc(Oc2ccccn2)cc1
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P]
[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N]
0.853317
8.33788
2.138273
0.817636
3.143
0.644824
0.853317
8.33788
0.292235
[ 5, 10 ]
[ 5, 10 ]
FC(F)(F)c1cccnc1Oc1ccccc1
CN(C)S(=O)(=O)c1ccc(O)cc1
CN(C)[SH](=O)=O
FC(F)(F)c1cccnc1
O=C(COc1ccccc1)N[C@@H]1CCS(=O)(=O)C1
O=C(COc1ccccc1)N[C@@H]1CCS(=O)(=O)C1
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
0.856802
7.965563
2.342385
0.759319
0.3687
0.305031
0.856802
7.965563
0.245695
[ -1, -1 ]
[ 3, 10 ]
O=C(CO)N[C@@H]1CCS(=O)(=O)C1
NC(=O)COc1ccccc1
c1ccccc1
O=S1(=O)CCCC1
CCC(=O)NCCC(c1ccccc1)c1ccccc1
c1ccc(Cc2ccccc2)cc1
[C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
0.848513
8.539953
1.714973
0.938579
3.7348
0.717306
0.848513
8.539953
0.317494
[ 5, 7 ]
[ 5, 7 ]
CC[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(F)c(F)c1
O=C(Nc1ccccc1)C(=O)N1CC[N@H+]2CCC[C@H]2C1
[C][C][C@H1][C][N@H1+1][C][C][C][C@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N@H1+1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2]
0.775033
8.24564
4.513064
0.139125
0.5714
0.329858
0.775033
8.24564
0.280705
[ -1, -1 ]
[ 10, 15 ]
O=CC(=O)Nc1ccc(F)c(F)c1
CC[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)C(N)=O
CC[C@H]1C[N@H+]2CCC[C@H]2CN1
Fc1ccccc1F
CC(C)(C)OCc1ccc([N+](=O)[O-])cc1
c1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.567738
9.332833
1.915282
0.881348
2.9099
0.616274
0.567738
9.332833
0.416604
[ -1, -1 ]
[ 4, 9 ]
Cc1ccc([N+](=O)[O-])cc1
CC(C)(C)OCc1ccccc1
CC(C)(C)O
O=[NH+][O-]
Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)NC(C)C)C2
O=C1OC[C@@H]2CCNCc3ccccc3N12
[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1]
[O][=C][O][C][C@@H1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][N]
0.865936
9.343065
2.952075
0.585122
2.64392
0.583697
0.865936
9.343065
0.417883
[ -1, -1 ]
[ 15, 18 ]
CC(=O)NC1=[NH+]C(=O)/C(=C\c2ccccc2)S1
O=C1[NH+]=CS/C1=C/c1ccccc1
[C][C][=Branch1][C][=O][N][C][=NH1+1][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N]
[O][=C][NH1+1][=C][S][/C][Ring1][Branch1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
0.679854
10.230269
3.244679
0.50152
-0.1264
0.244392
0.679854
10.230269
0.528784
[ -1, -1 ]
[ 3, 8 ]
CCc1cccc(CC)c1NC(=O)C[C@H]([NH2+]CCc1ccccc1)C(=O)[O-]
O=C(CC[NH2+]CCc1ccccc1)Nc1ccccc1
[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C@H1][Branch1][N][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
[O][=C][Branch1][=C][C][C][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.657605
9.090961
3.530607
0.419827
1.0646
0.390264
0.657605
9.090961
0.38637
[ 10, 14 ]
[ 10, 14 ]
O=CC[C@H]([NH2+]CCc1ccccc1)C(=O)[O-]
CCc1cccc(CC)c1NC(=O)CCC(=O)[O-]
CCc1cccc(CC)c1N
[NH3+]CCc1ccccc1
Cc1noc(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
O=S(=O)(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnoc1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C]
[O][=S][=Branch1][C][=O][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][=N][O][C][=Ring1][Branch1]
0.797021
8.156714
2.227379
0.792177
1.11314
0.396209
0.797021
8.156714
0.269589
[ 6, 17 ]
[ 6, 14 ]
O=[SH](=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
Cc1noc(C)c1S(=O)(=O)Nc1ccccc1
Cc1cc(C)on1
O=[SH](=O)N1CCOCC1
OCC#Cc1csc(CNc2ccc3nccnc3c2)c1
c1csc(CNc2ccc3nccnc3c2)c1
[O][C][C][#C][C][=C][S][C][Branch1][P][C][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][P]
[C][=C][S][C][Branch1][P][C][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring1][P]
0.72938
12.051445
2.599808
0.685769
2.6472
0.584099
0.72938
12.051445
0.756431
[ -1, -1 ]
[ 3, 9 ]
c1csc(CNc2ccc3nccnc3c2)c1
NCc1cc(C#CCO)cs1
C#CCO
c1ccc2nccnc2c1
Cc1csc(SCC(=O)N2CC[C@@H](Cc3cccc(C(N)=O)c3)C2)n1
O=C(CSc1nccs1)N1CC[C@@H](Cc2ccccc2)C1
[C][C][=C][S][C][Branch2][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring1][#C][=N][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][C][S][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
0.787835
9.206924
2.781908
0.633741
2.73372
0.594696
0.787835
9.206924
0.400866
[ 8, 13 ]
[ 8, 13 ]
NC(=O)c1cccc(C[C@@H]2CCNC2)c1
Cc1csc(SCC(=O)N2CC[C@@H](C)C2)n1
Cc1csc(SCC=O)n1
NC(=O)c1ccccc1
COc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2c1
O=S(=O)(c1ccccc1)c1c[nH+]c2ccccc2c1NCc1ccccc1
[C][O][C][=C][C][=C][NH1+1][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1+1][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.524173
6.808582
2.839004
0.617427
4.1074
0.762942
0.524173
6.808582
0.101073
[ 8, 18 ]
[ 8, 18 ]
COc1ccc2[nH+]ccc(NCc3ccccc3)c2c1
COc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)cc2c1
O=[SH](=O)c1ccccc1
NCc1ccccc1
COC(=O)c1ccc(SC(F)(F)F)cc1
c1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.582701
9.936778
1.94628
0.872491
3.0851
0.637732
0.582701
9.936778
0.492097
[ -1, -1 ]
[ 3, 7 ]
FC(F)(F)Sc1ccccc1
COC(=O)c1ccccc1
COC=O
FC(F)(F)S
CCCn1nc(-c2ccc(Cl)cc2)nc1CCO
c1ccc(-c2nc[nH]n2)cc1
[C][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][C][O]
[C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O]
0.903897
9.306725
2.209105
0.797399
2.5433
0.571373
0.903897
9.306725
0.413341
[ -1, -1 ]
[ 5, 14 ]
CCCn1ncnc1CCO
CCCn1cnc(-c2ccc(Cl)cc2)n1
Clc1ccccc1
CCO
O=C([O-])c1ccc(OCc2cccc(F)c2)c(Cl)c1
c1ccc(COc2ccccc2)cc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S]
[C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.863495
8.34399
2.197541
0.800703
2.4216
0.556468
0.863495
8.34399
0.292999
[ -1, -1 ]
[ 2, 8 ]
Fc1cccc(COc2ccccc2Cl)c1
COc1ccc(C(=O)[O-])cc1Cl
O=C[O-]
Fc1ccccc1
Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2ccc(F)cc21
O=C(c1cc2ccccc2[nH]1)N1CCCCC1
[C][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1]
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1]
0.916387
8.71294
2.183323
0.804765
1.6549
0.462563
0.916387
8.71294
0.339118
[ -1, -1 ]
[ 2, 8 ]
Cc1cc2ccccn2c1C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
O=C(c1cc2cnn(-c3ccccc3)c2s1)c1ccc2ccccn12
[C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][S][Ring1][#C]
[O][=C][Branch2][Ring1][#Branch1][C][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][S][Ring1][=C][C][=C][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]
0.409611
11.847823
2.591928
0.68802
5.18754
0.895236
0.409611
11.847823
0.730978
[ 9, 18 ]
[ 11, 18 ]
Cc1nn(-c2ccccc2)c2sccc12
Cc1cc2ccccn2c1C(=O)c1cc2c(C)n[nH]c2s1
Cc1cc2ccccn2c1C=O
c1ccccc1
CCCCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21
c1ccc2nc3[nH]ccc3nc2c1
[C][C][C][C][N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][Branch1]
[C][=C][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=N][C][Ring1][=Branch2][=C][Ring1][=N]
0.727791
7.759619
2.336364
0.761039
3.9221
0.740247
0.727791
7.759619
0.219952
[ -1, -1 ]
[ 3, 7 ]
CC(C)(C)OC(=O)c1c(N)[nH]c2nc3ccccc3nc12
CCCCn1c(N)cc2nc3ccccc3nc21
CCCC
CC(C)(C)OC=O
COC(=O)c1ccccc1NC(=O)CNC(=O)c1cccc(C)c1
O=C(CNC(=O)c1ccccc1)Nc1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.824665
6.74917
1.682812
0.947768
2.15012
0.523217
0.824665
6.74917
0.093646
[ 9, 16 ]
[ 9, 16 ]
O=C(CSc1ncnc2c1nnn2Cc1ccccc1)NC1CCCC1
O=C(CSc1ncnc2c1nnn2Cc1ccccc1)NC1CCCC1
[O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1]
0.531186
7.631368
2.29776
0.772069
2.4205
0.556333
0.531186
7.631368
0.203921
[ 1, 12 ]
[ 3, 12 ]
c1ccc(Cn2nnc3cncnc32)cc1
O=C(CSc1ncnc2[nH]nnc12)NC1CCCC1
O=C(CS)NC1CCCC1
Cc1ccccc1
Cc1nc(-c2cccnc2)ncc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
O=C(NCc1nc2ccccc2[nH]1)c1cnc(-c2cccnc2)nc1
[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
[O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N]
0.583801
6.769
2.76351
0.638997
3.21432
0.653559
0.583801
6.769
0.096125
[ 3, 17 ]
[ 3, 17 ]
Cc1ncncc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
CCNC(=O)c1cnc(-c2cccnc2)nc1C
c1ccncc1
c1ccc2[nH]cnc2c1
C[C@]1(C(=O)NC2CCCC2)CC(c2ccc(F)cc2)=NO1
O=C(NC1CCCC1)C1CC(c2ccccc2)=NO1
[C][C@][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring2]
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]
0.930289
9.941625
2.852134
0.613676
2.7676
0.598845
0.930289
9.941625
0.492703
[ 1, 11 ]
[ 1, 11 ]
C[C@@H]1CC(c2ccc(F)cc2)=NO1
C[C@]1(C(=O)NC2CCCC2)CC=NO1
O=CNC1CCCC1
Fc1ccccc1
CC(=O)Nc1ccc(S(=O)(=O)NCCSC2CCCCC2)cc1
O=S(=O)(NCCSC1CCCCC1)c1ccccc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
[O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][S][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.736606
8.551891
2.181327
0.805335
2.9892
0.625986
0.736606
8.551891
0.318986
[ 7, 13 ]
[ 7, 11 ]
O=[SH](=O)NCCSC1CCCCC1
CC(=O)Nc1ccc(S(N)(=O)=O)cc1
CC(=O)Nc1ccccc1
CCSC1CCCCC1
Cc1ccc(Cl)cc1S(=O)(=O)N1CC[N@H+](C)Cc2ccccc21
O=S(=O)(c1ccccc1)N1CC[NH2+]Cc2ccccc21
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N@H1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
0.897153
8.806481
3.544653
0.415813
1.87202
0.489156
0.897153
8.806481
0.35081
[ -1, -1 ]
[ 7, 10 ]
C[N@H+]1CCN([SH](=O)=O)c2ccccc2C1
Cc1ccc(Cl)cc1[SH](=O)=O
Cc1ccc(Cl)cc1
C[N@H+]1CCNc2ccccc2C1
O=C(c1ccc(Cn2ccnc2)o1)N1CCC[C@H](CCc2ccccc2F)C1
O=C(c1ccc(Cn2ccnc2)o1)N1CCC[C@H](CCc2ccccc2)C1
[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][Ring1][O][N][C][C][C][C@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C]
[O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][Ring1][O][N][C][C][C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
0.644559
7.888076
2.871425
0.608164
4.1485
0.767976
0.644559
7.888076
0.23601
[ 1, 17 ]
[ 1, 17 ]
O=CN1CCC[C@H](CCc2ccccc2F)C1
O=C(c1ccc(Cn2ccnc2)o1)N1CCCCC1
c1coc(Cn2ccnc2)c1
CCc1ccccc1F
CCc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1
O=C(Oc1ccccc1)c1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1]
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.359679
10.703603
1.968714
0.866082
4.1389
0.7668
0.359679
10.703603
0.58795
[ -1, -1 ]
[ 5, 14 ]
O=C(O)c1ccccc1[N+](=O)[O-]
CCc1ccc(OC(=O)c2ccccc2)c(Br)c1
CCc1cccc(Br)c1
O=[NH+][O-]
CCOc1ccccc1NC(=O)[C@@H](NC(=O)C1CCC(C)CC1)C(C)C
O=C(CNC(=O)C1CCCCC1)Nc1ccccc1
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C]
[O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.772421
7.924088
2.398719
0.743223
3.9909
0.748673
0.772421
7.924088
0.240511
[ 8, 15 ]
[ 9, 13 ]
CC1CCC(C(=O)N[C@H](C=O)C(C)C)CC1
CCOc1ccccc1NC(=O)[C@@H](N)C(C)C
CCOc1ccccc1N
CC1CCC(C=O)CC1
N#Cc1c(SCc2cn3cccnc3[nH+]2)nc(-c2cccs2)c2c1CCCC2
c1csc(-c2nc(SCc3cn4cccnc4[nH+]3)cc3c2CCCC3)c1
[N][#C][C][=C][Branch1][S][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1]
[C][=C][S][C][Branch2][Ring1][S][C][=N][C][Branch1][S][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][=C][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
0.475291
6.467613
3.676996
0.378001
4.31468
0.788329
0.475291
6.467613
0.058452
[ -1, -1 ]
[ 3, 16 ]
N#Cc1cnc(-c2cccs2)c2c1CCCC2
N#Cc1c(SCc2cn3cccnc3[nH+]2)ncc2c1CCCC2
SCc1cn2cccnc2[nH+]1
c1ccsc1
CC(C)CS(=O)(=O)c1cccs1
c1ccsc1
[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1]
[C][C][=C][S][C][=Ring1][Branch1]
0.755931
6.538486
2.330684
0.762662
2.1778
0.526607
0.755931
6.538486
0.067311
[ -1, -1 ]
[ 3, 6 ]
O=[SH](=O)c1cccs1
CC(C)C[SH](=O)=O
CC(C)C
c1ccsc1
CC(C)C(NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C
c1ccccc1
[C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Branch1][C][C][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.618689
8.738744
2.457203
0.726513
2.6948
0.589929
0.618689
8.738744
0.342343
[ -1, -1 ]
[ 4, 13 ]
O=[N+]([O-])c1cccc(C[SH](=O)=O)c1
CC(C)C(NS(=O)(=O)Cc1ccccc1)C(C)C
CC(C)C(N)C(C)C
O=[NH+][O-]
CCc1cccc(NC(=O)C[NH2+]Cc2c(C)nn(C)c2C)c1
O=C(C[NH2+]Cc1cn[nH]c1)Nc1ccccc1
[C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH2+1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][O][C][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.844582
7.441437
3.007374
0.569322
1.30144
0.419272
0.844582
7.441437
0.18018
[ 6, 12 ]
[ 7, 12 ]
Cc1nn(C)c(C)c1C[NH2+]CC=O
CCc1cccc(NC(=O)C[NH2+]C)c1
CCc1cccc(N)c1
Cc1cc(C)n(C)n1
O=C(CCc1cc(Cl)no1)Nc1ccc2c(c1)OCO2
O=C(CCc1ccno1)Nc1ccc2c(c1)OCO2
[O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][C][C][=C][C][=N][O][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
0.93808
9.00628
2.29326
0.773354
2.628
0.581747
0.93808
9.00628
0.375785
[ -1, -1 ]
[ 3, 10 ]
CCC(=O)Nc1ccc2c(c1)OCO2
NC(=O)CCc1cc(Cl)no1
Clc1ccon1
c1ccc2c(c1)OCO2
CN(c1ccccc1)S(=O)(=O)c1c[nH+]ccc1N1CC[NH2+]CC1
O=S(=O)(Nc1ccccc1)c1c[nH+]ccc1N1CC[NH2+]CC1
[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1+1][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
0.835129
7.543616
4.081896
0.262316
-0.2908
0.224257
0.835129
7.543616
0.192952
[ 7, 16 ]
[ 10, 16 ]
c1cc(N2CC[NH2+]CC2)cc[nH+]1
CN(c1ccccc1)S(=O)(=O)c1ccc[nH+]c1
CN(c1ccccc1)[SH](=O)=O
C1C[NH2+]CCN1
Cc1cc(C)cc(O[C@@H](C)c2nc3ccccc3[nH]2)c1
c1ccc(OCc2nc3ccccc3[nH]2)cc1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][O][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P]
0.766282
10.300574
2.521803
0.708056
4.31974
0.788949
0.766282
10.300574
0.537572
[ -1, -1 ]
[ 6, 9 ]
C[C@H](O)c1nc2ccccc2[nH]1
CCOc1cc(C)cc(C)c1
Cc1cccc(C)c1
c1ccc2[nH]cnc2c1
COc1ccc(/C=C\C(=O)NCCSCc2cccc(C)c2)cc1OC
O=C(/C=C\c1ccccc1)NCCSCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][\C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][O][C]
[O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.533044
6.823431
2.098453
0.829013
4.07502
0.758976
0.533044
6.823431
0.102929
[ 5, 13 ]
[ 5, 13 ]
C=CC(=O)NCCSCc1cccc(C)c1
COc1ccc(/C=C\C(=O)NCCS)cc1OC
COc1ccccc1OC
Cc1cccc(C)c1
CS(=O)(=O)N(CC(N)=O)c1cc(Cl)c(Cl)cc1Cl
c1ccccc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.855629
8.61884
2.346627
0.758107
1.8981
0.49235
0.855629
8.61884
0.327355
[ -1, -1 ]
[ 3, 8 ]
NC(=O)CNc1cc(Cl)c(Cl)cc1Cl
CS(=O)(=O)NCC(N)=O
C[SH](=O)=O
Clc1ccc(Cl)c(Cl)c1
CC(C)(C)P(=O)(NC1CCCC1)C(C)(C)C
C1CCCC1
[C][C][Branch1][C][C][Branch1][C][C][P][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C]
[C][C][C][C][C][Ring1][Branch1]
0.730754
7.180621
3.093843
0.544616
4.3937
0.798008
0.730754
7.180621
0.147578
[ -1, -1 ]
[ 3, 5 ]
Oc1cccc([C@H]2C[N@H+](Cc3cccnc3)[C@H]3C4CCN(CC4)[C@@H]23)c1
c1ccc([C@H]2C[N@H+](Cc3cccnc3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
[O][C][=C][C][=C][C][Branch2][Ring1][S][C@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][Ring1][Branch2][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][S][C@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2]
0.890963
9.19481
5.169206
0
1.4323
0.4353
0.890963
9.19481
0.399351
[ 5, 8 ]
[ 5, 9 ]
c1cncc(C[N@H+]2CC[C@H]3[C@@H]2C2CCN3CC2)c1
C[N@H+]1C[C@H](c2cccc(O)c2)[C@H]2[C@@H]1C1CCN2CC1
Oc1ccccc1
c1ccncc1
COCCOc1ccc(NC(=O)C2(C)COC(c3cccs3)OC2)cn1
O=C(Nc1cccnc1)C1COC(c2cccs2)OC1
[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][N][C][=N][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][O]
0.746637
6.101575
2.820682
0.622662
2.8587
0.610003
0.746637
6.101575
0.012697
[ -1, -1 ]
[ 9, 16 ]
CC1(C=O)COC(c2cccs2)OC1
COCCOc1ccc(NC(=O)C2(C)COCOC2)cn1
COCCOc1ccc(N)cn1
c1ccsc1
O=C(OCc1cc2c(cc1Br)OCCO2)C1CCN(C(=O)c2cccs2)CC1
O=C(OCc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cccs2)CC1
[O][=C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N]
[O][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N]
0.640531
8.189535
2.418158
0.737669
3.8774
0.734772
0.640531
8.189535
0.273692
[ 1, 18 ]
[ 3, 18 ]
COC(=O)C1CCN(C(=O)c2cccs2)CC1
O=C(OCc1cc2c(cc1Br)OCCO2)C1CCNCC1
Brc1ccc2c(c1)OCCO2
O=Cc1cccs1
CCOc1cccc(NC(=O)c2ccc(N3CCCCC3)cc2)c1
O=C(Nc1ccccc1)c1ccc(N2CCCCC2)cc1
[C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=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]
0.889935
7.776956
1.667666
0.952095
4.3279
0.789949
0.889935
7.776956
0.222119
[ 7, 14 ]
[ 7, 14 ]
NC(=O)c1ccc(N2CCCCC2)cc1
CCOc1cccc(NC(=O)c2ccccc2)c1
CCOc1ccccc1
C1CCNCC1
Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc(N)c1
O=C(CSc1nnc(-c2ccccc2)[nH]1)N1CCN(c2ccccc2)CC1
[C][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=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][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
0.516139
8.240485
2.157674
0.812093
2.5052
0.566707
0.516139
8.240485
0.280061
[ 3, 21 ]
[ 6, 21 ]
Nc1nc(C(=O)N[C@H]2CCC[N@@H+](Cc3cccc(O)c3)C2)cs1
O=C(N[C@H]1CCC[N@@H+](Cc2ccccc2)C1)c1cscn1
[N][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N@@H1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=C][=C][S][Ring2][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][S][C][=N][Ring1][Branch1]
0.651943
10.460883
4.216138
0.22396
0.4082
0.309869
0.651943
10.460883
0.55761
[ 3, 12 ]
[ 6, 11 ]
Oc1cccc(C[NH+]2CCCCC2)c1
Nc1nc(C(=O)N[C@H]2CCC[NH2+]C2)cs1
NC(=O)c1csc(N)n1
Cc1cccc(O)c1
CCc1ccc2nc(N(CC[NH+](C)C)C(C)=O)sc2c1
c1ccc2scnc2c1
[C][C][C][=C][C][=C][N][=C][Branch1][S][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][=O][S][C][Ring1][=C][=C][Ring2][Ring1][C]
[C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.903303
8.216434
3.287011
0.489425
1.3561
0.425967
0.903303
8.216434
0.277054
[ -1, -1 ]
[ 7, 9 ]
CC(=O)NCC[NH+](C)C
CCc1ccc2nc(N(C)C(C)=O)sc2c1
CCc1ccc2ncsc2c1
C[NH+](C)C
O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
O=S(=O)(c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]
0.635843
8.121605
2.332373
0.762179
3.2201
0.654267
0.635843
8.121605
0.265201
[ 9, 13 ]
[ 2, 13 ]
O=[SH](=O)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
O=S(=O)(c1ccc(F)cc1)N1CCNCC1
Fc1ccccc1
c1ncc2c3c(sc2n1)CCCC3
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
O=C(COC(=O)c1nc2ncccn2n1)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.590583
10.84531
2.600291
0.685631
2.15324
0.523599
0.590583
10.84531
0.605664
[ 9, 15 ]
[ 4, 15 ]
Cc1cc(C)n2nc(C(=O)OCC(=O)NCCC#N)nc2n1
Cc1ccc(N(CCC#N)C(=O)COC=O)cc1
Cc1ccccc1
Cc1cc(C)n2ncnc2n1
O=C(c1ccoc1)N1CCC(CNC(=O)C2(c3ccc(F)cc3)CC2)CC1
O=C(c1ccoc1)N1CCC(CNC(=O)C2(c3ccccc3)CC2)CC1
[O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1]
0.879632
8.729415
2.419396
0.737315
3.1189
0.641872
0.879632
8.729415
0.341177
[ 6, 15 ]
[ 6, 14 ]
O=C(NCC1CCNCC1)C1(c2ccc(F)cc2)CC1
O=CNCC1CCN(C(=O)c2ccoc2)CC1
O=Cc1ccoc1
Fc1ccc(C2CC2)cc1
CCOc1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3CC[NH2+]C)C2)cc1Cl
O=C1CC[C@@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2N1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C@H1][C@H1][Branch1][=C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][NH2+1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][Cl]
[O][=C][C][C][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@@H1][Ring1][=N][N][Ring1][P]
0.714717
8.60877
5.002273
0
0.3277
0.30001
0.714717
8.60877
0.326096
[ -1, -1 ]
[ 7, 17 ]
CC(C)[N@H+](C)CC(=O)Nc1ccc(F)cc1OCC1CC1
c1ccc(OCC2CC2)cc1
[C][C][Branch1][C][C][N@H1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1]
[C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O]
0.799927
8.782135
3.503927
0.427449
1.4761
0.440664
0.799927
8.782135
0.347767
[ -1, -1 ]
[ 5, 15 ]
O=CNc1ccc(F)cc1OCC1CC1
CC(C)[N@H+](C)CC(=O)Nc1ccc(F)cc1
CC(C)[NH+](C)C
OCC1CC1
CC(C)Cc1n[nH]c(/N=C(\O)COc2ccccc2-n2cnnc2)n1
C(COc1ccccc1-n1cnnc1)=Nc1ncn[nH]1
[C][C][Branch1][C][C][C][C][=N][NH1][C][Branch2][Ring1][#Branch1][/N][=C][Branch1][C][\O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][=N][Ring2][Ring1][Branch1]
[C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][=N][C][=N][C][=N][NH1][Ring1][Branch1]
0.503068
7.427511
3.159332
0.525905
2.2509
0.535561
0.503068
7.427511
0.178439
[ -1, -1 ]
[ 7, 18 ]
O=C(c1ccc2c(c1)COC2)N1Cc2cccn2C[C@@H](Oc2ccccn2)C1
O=C(c1ccc2c(c1)COC2)N1Cc2cccn2C[C@@H](Oc2ccccn2)C1
[O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P]
[O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P]
0.706176
9.155231
3.284582
0.490119
3.0169
0.629379
0.706176
9.155231
0.394404
[ 1, 19 ]
[ 1, 19 ]
O=CN1Cc2cccn2C[C@@H](Oc2ccccn2)C1
O=C(c1ccc2c(c1)COC2)N1CCCn2cccc2C1
c1ccc2c(c1)COC2
Oc1ccccn1
CC(C)c1nc(CNC(=O)c2cc(O)nc3cc(F)ccc23)no1
O=C(NCc1ncon1)c1ccnc2ccccc12
[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][N][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0.762054
12.098317
2.582405
0.690741
2.5159
0.568017
0.762054
12.098317
0.76229
[ -1, -1 ]
[ 5, 9 ]
CNC(=O)c1cc(O)nc2cc(F)ccc12
CC(C)c1nc(CNC=O)no1
CC(C)c1ncno1
Oc1ccc2ccc(F)cc2n1
Cc1cc(S(=O)(=O)NCc2ccccc2-n2ccnc2)ccc1F
O=S(=O)(NCc1ccccc1-n1ccnc1)c1ccccc1
[C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch1][F]
[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.773292
8.523464
2.207168
0.797952
2.79832
0.602608
0.773292
8.523464
0.315433
[ -1, -1 ]
[ 3, 7 ]
O=[SH](=O)NCc1ccccc1-n1ccnc1
Cc1cc(S(N)(=O)=O)ccc1F
Cc1ccccc1F
Cc1ccccc1-n1ccnc1
C[N@H+](Cc1cc(-c2ccccc2)n[nH]1)Cc1nnc(-c2ccco2)o1
c1ccc(-c2cc(C[NH2+]Cc3nnc(-c4ccco4)o3)[nH]n2)cc1
[C][N@H1+1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][#C][C][C][=C][Branch2][Ring1][Ring2][C][NH2+1][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][NH1][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
0.561924
7.96443
3.697703
0.372085
1.9346
0.496821
0.561924
7.96443
0.245554
[ 5, 13 ]
[ 2, 14 ]
C[NH+](C)Cc1nnc(-c2ccco2)o1
C[NH+](C)Cc1cc(-c2ccccc2)n[nH]1
c1ccc(-c2cc[nH]n2)cc1
c1coc(-c2nnco2)c1
CCOC(=O)C(=O)[C@@H]1CCc2cc(OC)ccc2C1=O
O=C1CCCc2ccccc21
[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Ring1][N][=O]
[O][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.474102
9.51599
2.751718
0.642366
1.5725
0.452471
0.474102
9.51599
0.439499
[ -1, -1 ]
[ 2, 6 ]
COc1ccc2c(c1)CC[C@@H](C(=O)C=O)C2=O
CCOC(=O)C=O
CCO
COc1ccc2c(c1)CCCC2=O
COc1cc(CCC(=O)N2CCCC[C@@H]2c2nc(O)c3c(n2)C[N@@H+](C(C)C)CC3)on1
O=C(CCc1ccno1)N1CCCC[C@@H]1c1ncc2c(n1)C[NH2+]CC2
[C][O][C][C][=C][Branch2][Ring2][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][N@@H1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][#Branch2][O][N][=Ring2][Ring1][=N]
[O][=C][Branch1][#Branch2][C][C][C][=C][C][=N][O][Ring1][Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][NH2+1][C][C][Ring1][#Branch1]
0.709612
7.700216
4.517792
0.137774
1.2146
0.408636
0.709612
7.700216
0.212527
[ 8, 14 ]
[ 5, 14 ]
CC(=O)N1CCCC[C@@H]1c1nc(O)c2c(n1)C[N@@H+](C(C)C)CC2
COc1cc(CCC(=O)N2CCCCC2)on1
COc1cc(C)on1
CC(C)[N@H+]1CCc2c(O)ncnc2C1
CC(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
O=C(c1ccnc(N2CCOCC2)n1)N1CCNCC1
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][N][C][C][N][C][C][Ring1][=Branch1]
0.713688
7.453149
2.525719
0.706938
0.154
0.278735
0.713688
7.453149
0.181644
[ 5, 19 ]
[ 7, 19 ]
CC(C)c1cc(C=O)nc(N2CCOCC2)n1
CC(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ncn1
CS(=O)(=O)N1CCNCC1
C1COCCN1
Fc1cc(CNc2ccc(-c3nnco3)cc2)ccc1OC(F)F
c1ccc(CNc2ccc(-c3nnco3)cc2)cc1
[F][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]
0.735113
8.345994
2.31529
0.76706
4.0892
0.760713
0.735113
8.345994
0.293249
[ -1, -1 ]
[ 3, 9 ]
CNc1ccc(-c2nnco2)cc1
Fc1cc(CNc2ccccc2)ccc1OC(F)F
Fc1ccccc1OC(F)F
c1nnco1
CN(CCC#N)C(=O)CNc1c(F)cc(F)cc1Br
c1ccccc1
[C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.90143
8.889885
2.547625
0.700679
2.51128
0.567452
0.90143
8.889885
0.361236
[ -1, -1 ]
[ 1, 9 ]
CNC(=O)CNc1c(F)cc(F)cc1Br
CN(CCC#N)C(=O)CN
CCC#N
Fc1cc(F)cc(Br)c1
COCC[N@H+](Cc1ccc2c[nH]nc2c1)[C@H]1CCCc2cccnc21
c1cnc2c(c1)CCC[C@@H]2[NH2+]Cc1ccc2c[nH]nc2c1
[C][O][C][C][N@H1+1][Branch1][#C][C][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2]
[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][NH2+1][C][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2]
0.723924
10.055032
4.48544
0.147017
2.0668
0.513012
0.723924
10.055032
0.506879
[ 5, 14 ]
[ 5, 14 ]
COCC[N@H+](C)[C@H]1CCCc2cccnc21
COCC[NH2+]Cc1ccc2c[nH]nc2c1
c1ccc2n[nH]cc2c1
c1cnc2c(c1)CCCC2
CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1
O=S(=O)([N-]c1ccccc1)c1ccccc1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=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]
0.768231
9.713102
3.435519
0.446995
2.3002
0.541599
0.768231
9.713102
0.464138
[ -1, -1 ]
[ 6, 10 ]
[NH-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1
CC(=O)c1ccc([N-][SH](=O)=O)cc1
CC(=O)c1ccccc1
O=C([O-])c1ccccc1Cl
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)cc1
O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][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]
0.598352
6.105587
2.555478
0.698435
4.0853
0.760235
0.598352
6.105587
0.013198
[ 6, 18 ]
[ 9, 16 ]
CSc1ccc([C@@H](C)NC(=O)C2CCNCC2)cc1
CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1
CCOc1ccc([SH](=O)=O)cc1
CCc1ccc(SC)cc1
Cc1cc([C@H]2CCC[N@@H+]2C(C)C)cnc1N1CCCCC1
c1cc(N2CCCCC2)ncc1[C@H]1CCC[NH2+]1
[C][C][=C][C][Branch1][=N][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][Branch1][C][C][C][=C][N][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1]
[C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C@H1][C][C][C][NH2+1][Ring1][Branch1]
0.92224
9.549574
4.236006
0.218284
2.50852
0.567113
0.92224
9.549574
0.443697
[ 3, 14 ]
[ 3, 14 ]
Cc1cccnc1N1CCCCC1
Cc1cncc([C@H]2CCC[N@@H+]2C(C)C)c1
CC(C)[NH+]1CCCC1
C1CCNCC1
CC1(C)CN(c2cc(O)ncn2)C[C@H]1c1ccccc1
c1ccc([C@H]2CCN(c3ccncn3)C2)cc1
[C][C][Branch1][C][C][C][N][Branch1][N][C][=C][C][Branch1][C][O][=N][C][=N][Ring1][#Branch1][C][C@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][C][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][O][C][=C][Ring1][P]
0.910458
10.996128
3.231654
0.505242
2.8122
0.604308
0.910458
10.996128
0.624516
[ 4, 13 ]
[ 4, 13 ]
CC1(C)CNC[C@H]1c1ccccc1
CC1(C)CCN(c2cc(O)ncn2)C1
Oc1ccncn1
c1ccccc1
NC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1ccncc1Cl
O=C(NC1CCCCCC1)c1ccncc1
[N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl]
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
0.835227
7.564218
2.933497
0.590429
1.899
0.49246
0.835227
7.564218
0.195527
[ -1, -1 ]
[ 2, 10 ]
C[C@H](C(=O)Nc1cccc(Cl)c1)N1CC[NH+](Cc2ncc[nH]2)CC1
O=C(CN1CC[NH+](Cc2ncc[nH]2)CC1)Nc1ccccc1
[C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][N]
[O][=C][Branch2][Ring1][Ring2][C][N][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.748262
9.816087
3.804448
0.341586
0.7908
0.35673
0.748262
9.816087
0.477011
[ 1, 15 ]
[ 1, 15 ]
CCN1CC[NH+](Cc2ncc[nH]2)CC1
C[C@H](C(=O)Nc1cccc(Cl)c1)N1CC[NH2+]CC1
O=CNc1cccc(Cl)c1
Cc1ncc[nH]1
O=C([O-])Cc1cc(Br)c(F)cc1[N+](=O)[O-]
c1ccccc1
[O][=C][Branch1][C][O-1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.603599
8.997919
2.991541
0.573845
0.7888
0.356485
0.603599
8.997919
0.37474
[ -1, -1 ]
[ 3, 11 ]
O=[N+]([O-])c1ccc(Br)c(F)c1
O=C([O-])Cc1ccc(F)c(Br)c1
CC(=O)[O-]
O=[NH+][O-]
CC[C@@H](C)c1ccccc1OCC(=O)N1CCN(c2ccccc2C#N)CC1
O=C(COc1ccccc1)N1CCN(c2ccccc2)CC1
[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
0.76832
9.276879
2.57823
0.691934
3.79938
0.725216
0.76832
9.276879
0.40961
[ 9, 17 ]
[ 9, 17 ]
N#Cc1ccccc1N1CCN(C(=O)CO)CC1
CC[C@@H](C)c1ccccc1OCC(=O)N1CCNCC1
CC[C@@H](C)c1ccccc1
N#Cc1ccccc1
Cc1cccc(N2N=C(C(=O)[O-])C[C@H]2c2ccccc2)c1C
C1=NN(c2ccccc2)[C@H](c2ccccc2)C1
[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C]
[C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
0.87264
7.398192
3.032758
0.562069
2.36074
0.549014
0.87264
7.398192
0.174774
[ 5, 13 ]
[ 5, 13 ]
NC(=O)[C@@H]1CC(=O)N(c2ccc(C[NH+]3CCOCC3)cc2)C1
O=C1CCCN1c1ccc(C[NH+]2CCOCC2)cc1
[N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][Ring1]
[O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
0.744304
9.951369
3.919503
0.308713
-1.0601
0.130034
0.744304
9.951369
0.493921
[ 7, 11 ]
[ 7, 12 ]
c1ccc(C[NH+]2CCOCC2)cc1
Cc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1
NC(=O)[C@H]1CNC(=O)C1
C1COCC[NH2+]1
CCCn1nccc1C[NH2+]Cc1c(C)nn(CC)c1F
c1cc(C[NH2+]Cc2cn[nH]c2)[nH]n1
[C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][NH2+1][C][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][F]
[C][C][=C][Branch1][O][C][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][NH1][N][=Ring1][=N]
0.828881
8.503312
3.767817
0.352052
1.22062
0.409373
0.828881
8.503312
0.312914
[ -1, -1 ]
[ 7, 10 ]
CCn1nc(C)c(C[NH2+]C)c1F
CCCn1nccc1C[NH2+]C
CCCn1cccn1
CCn1nc(C)cc1F
CC(C)(C)c1coc([C@H]2COCC[N@@H+]2Cc2ccc(F)cc2)n1
c1ccc(C[N@H+]2CCOC[C@@H]2c2ncco2)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][O][C][Branch2][Ring1][Branch1][C@H1][C][O][C][C][N@@H1+1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch1][P][C][N@H1+1][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C]
0.943252
9.545074
4.508965
0.140296
2.2676
0.537606
0.943252
9.545074
0.443134
[ 7, 13 ]
[ 7, 13 ]
Fc1ccc(C[NH+]2CCOCC2)cc1
CC(C)(C)c1coc([C@H]2COCC[NH2+]2)n1
CC(C)(C)c1cocn1
Cc1ccc(F)cc1
Cc1ccc(C)c(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C
O=C(Oc1ccccc1)c1ccc(N2C(=O)CCC2=O)cc1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1][C]
[O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N]
0.48854
11.348652
2.129079
0.820263
3.48446
0.686645
0.48854
11.348652
0.668581
[ 6, 13 ]
[ 6, 13 ]
O=C(O)c1ccc(N2C(=O)CCC2=O)cc1
Cc1ccc(C)c(OC(=O)c2ccccc2)c1C
Cc1ccc(C)c(C)c1
O=C1CCC(=O)N1
CC[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc21
O=C(COc1ccccc1)N[C@@H]1CCCc2ccccc21
[C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.894613
7.8788
2.724558
0.650126
4.1769
0.771454
0.894613
7.8788
0.23485
[ 3, 13 ]
[ 2, 13 ]
CCCC(=O)N[C@@H]1CCCc2ccccc21
CC[C@@H](Oc1ccc(F)cc1)C(N)=O
Oc1ccc(F)cc1
c1ccc2c(c1)CCCC2
C=CCc1cccc(/C=N/c2ccc(C)cc2Br)c1O
C(=N/c1ccccc1)\c1ccccc1
[C][=C][C][C][=C][C][=C][C][Branch1][#C][/C][=N][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][=C][Ring1][S][O]
[C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
0.624792
10.84815
2.625395
0.678458
4.94222
0.86519
0.624792
10.84815
0.606019
[ -1, -1 ]
[ 2, 9 ]
Cc1ccc(/N=C/c2ccccc2O)c(Br)c1
C=CCc1cccc(C=N)c1O
C=CC
Cc1cccc(Br)c1
Cn1nnnc1-c1cccc(NC(N)=S)c1
c1ccc(-c2nnn[nH]2)cc1
[C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=S][=C][Ring1][#Branch2]
[C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O]
0.737726
9.538969
2.303127
0.770535
0.5326
0.325106
0.737726
9.538969
0.442371
[ -1, -1 ]
[ 5, 10 ]
NC(=S)Nc1ccccc1
Cn1nnnc1-c1ccccc1
Cn1cnnn1
NC(N)=S
CC(C)N1C[C@@H](C(=O)N2CCCN(c3ccccc3)CC2)CC1=O
O=C1C[C@H](C(=O)N2CCCN(c3ccccc3)CC2)CN1
[C][C][Branch1][C][C][N][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O]
[O][=C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][N][Ring2][Ring1][Ring2]
0.851648
8.450318
2.521434
0.708162
1.9822
0.502651
0.851648
8.450318
0.30629
[ 5, 12 ]
[ 5, 12 ]
O=CN1CCCN(c2ccccc2)CC1
CC(C)N1C[C@@H](C(=O)N2CCCNCC2)CC1=O
CC(C)N1CCCC1=O
c1ccccc1
O=[N+]([O-])c1ccc(Br)nc1NCc1ccccc1
c1ccc(CNc2ccccn2)cc1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C]
0.53403
8.682488
2.086591
0.832403
3.3644
0.67194
0.53403
8.682488
0.335311
[ -1, -1 ]
[ 2, 9 ]
Brc1cccc(NCc2ccccc2)n1
O=[N+]([O-])c1ccc(Br)nc1
O=[NH+][O-]
NCc1ccccc1
C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccc(C)cc1)C2
O=C(c1ccccc1)N1CCC[C@@]2(CCC[NH2+]2)C1
[C][=C][C][N@H1+1][C][C][C][C@@][Ring1][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][#Branch1][C][C][C][NH2+1][Ring1][Branch1][C][Ring1][#Branch2]
0.846431
7.219671
4.664981
0.09572
1.83452
0.484563
0.846431
7.219671
0.152459
[ -1, -1 ]
[ 2, 11 ]
Cc1ccc(C(=O)N2CCC[C@@]3(CCC[NH2+]3)C2)cc1
C=CC[N@H+]1CCC[C@@]12CCCNC2
C=CC
Cc1ccc(C=O)cc1
N#Cc1cccc(C(=O)N2C[C@@H]3CC[C@H]2C[N@H+](Cc2ccccn2)C3)c1
O=C(c1ccccc1)N1C[C@@H]2CC[C@H]1C[N@H+](Cc1ccccn1)C2
[N][#C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][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][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][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]
0.909639
8.528878
4.890924
0.031165
1.27278
0.415762
0.909639
8.528878
0.31611
[ 6, 16 ]
[ 8, 16 ]
c1ccc(C[N@@H+]2C[C@H]3CC[C@@H](C2)NC3)nc1
N#Cc1cccc(C(=O)N2C[C@@H]3CC[C@H]2C[NH2+]C3)c1
N#Cc1cccc(C=O)c1
Cc1ccccn1
CC(=O)N1C[C@@H]2C[N@H+](Cc3cccc4cc[nH]c34)C[C@]2(CCc2ccccc2)C1
c1ccc(CC[C@@]23CNC[C@@H]2C[N@H+](Cc2cccc4cc[nH]c24)C3)cc1
[C][C][=Branch1][C][=O][N][C][C@@H1][C][N@H1+1][Branch1][#C][C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@][Ring1][#C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][S][C][C][C@@][C][N][C][C@@H1][Ring1][Branch1][C][N@H1+1][Branch1][#C][C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2]
0.693217
8.746812
4.411042
0.168274
2.6639
0.586144
0.693217
8.746812
0.343351
[ 7, 19 ]
[ 7, 19 ]
CC(=O)N1C[C@@H]2C[NH2+]C[C@]2(CCc2ccccc2)C1
CC(=O)N1C[C@@H]2C[N@H+](Cc3cccc4cc[nH]c34)C[C@@H]2C1
Cc1cccc2cc[nH]c12
CCc1ccccc1