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
CC[C@H](C(=O)[O-])n1nc([N+](=O)[O-])cc1Br
c1cn[nH]c1
[C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][Branch2][Br]
[C][C][=N][NH1][C][=Ring1][Branch1]
0.579732
8.122025
4.098515
0.257567
0.2548
0.291081
0.579732
8.122025
0.265253
[ -1, -1 ]
[ 5, 8 ]
O=[N+]([O-])c1cc(Br)[nH]n1
CC[C@H](C(=O)[O-])n1nccc1Br
CCCC(=O)[O-]
O=[NH+][O-]
CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)NC1Cc3ccccc3C1)CC2
O=C(NC1Cc2ccccc2C1)N1CCC2(CCC2)CC1
[C][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][C]
[O][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][C][Ring1][=Branch2]
0.882834
7.690372
3.822793
0.336345
2.1153
0.518952
0.882834
7.690372
0.211296
[ -1, -1 ]
[ 2, 10 ]
CC(C)c1cc(C(=O)N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)no1
O=C1CCC2(CCN(C(=O)c3ccon3)CC2)CN1Cc1ccccn1
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][#Branch2]
[O][=C][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][=N][C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
0.792642
6.209173
3.201894
0.513745
3.238
0.656459
0.792642
6.209173
0.026147
[ 5, 16 ]
[ 7, 16 ]
O=C1CCC2(CCNCC2)CN1Cc1ccccn1
CC(C)c1cc(C(=O)N2CCC3(CCC(=O)NC3)CC2)no1
CC(C)c1cc(C=O)no1
Cc1ccccn1
COC(=O)CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1
O=C(Nc1nncs1)c1ccccc1
[C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S]
[O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.451285
8.617563
2.168406
0.809027
3.4714
0.685046
0.451285
8.617563
0.327195
[ 5, 12 ]
[ 5, 12 ]
O=C(Nc1nncs1)c1cc(Br)ccc1Cl
COC(=O)CSc1nnc(NC=O)s1
COC(=O)CS
Clc1ccc(Br)cc1
CC1=C(C(N)=O)[C@@H](c2ccc3c(c2)OCO3)NC(=S)N1
S=C1NC=C[C@@H](c2ccc3c(c2)OCO3)N1
[C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring1]
[S][=C][N][C][=C][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][#C]
0.69531
9.974013
2.961013
0.582568
0.6934
0.3448
0.69531
9.974013
0.496752
[ -1, -1 ]
[ 2, 6 ]
CC1=C[C@@H](c2ccc3c(c2)OCO3)NC(=S)N1
CC1=C(C(N)=O)CNC(=S)N1
NC=O
c1ccc2c(c1)OCO2
CCS(=O)(=O)c1snnc1-c1ccc(F)cc1
c1ccc(-c2csnn2)cc1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O]
0.858534
8.832072
2.578655
0.691813
2.1378
0.521708
0.858534
8.832072
0.354009
[ -1, -1 ]
[ 4, 9 ]
Fc1ccc(-c2csnn2)cc1
CCS(=O)(=O)c1cnns1
CC[SH](=O)=O
Fc1ccccc1
Cc1cnc(-c2ccc(Cl)cc2)nc1C(=O)[O-]
c1ccc(-c2ncccn2)cc1
[C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][=Branch1][C][=O][O-1]
[C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N]
0.806062
9.914462
2.488535
0.717562
1.46892
0.439785
0.806062
9.914462
0.489308
[ -1, -1 ]
[ 4, 13 ]
Cc1cncnc1C(=O)[O-]
Cc1cnc(-c2ccc(Cl)cc2)nc1
Clc1ccccc1
O=C[O-]
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1
O=C(C1=CC(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1)c1cccs1
[O][=C][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][Ring1][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1]
[O][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1]
0.440605
8.852936
3.197776
0.514921
3.4136
0.677966
0.440605
8.852936
0.356617
[ 1, 7 ]
[ 7, 14 ]
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)c2cccs2)=C1O
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1)c1cccs1
C[C@@H]1CCCO1
O=[N+]([O-])c1ccccc1
O=C(NCCc1cccs1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1
O=C(NCCc1cccs1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1
[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][N][Branch1][#Branch2][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][=N][Ring1][N]
[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][N][Branch1][#Branch2][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][=N][Ring1][N]
0.802852
7.179494
3.818692
0.337517
0.2855
0.294841
0.802852
7.179494
0.147437
[ 1, 13 ]
[ 1, 13 ]
O=Cc1cn(C[C@@H]2CCC[NH2+]C2)nn1
Cn1cc(C(=O)NCCc2cccs2)nn1
NCCc1cccs1
C1CC[NH2+]CC1
CCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3ccccc3OC)C1=O)OCO2
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)OCO2
[C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][=C][Ring1][=Branch1][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S][=O][O][C][O][Ring2][Ring1][=Branch2]
[O][=C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
0.446889
6.867937
2.508871
0.711751
2.6539
0.584919
0.446889
6.867937
0.108492
[ 8, 16 ]
[ 9, 16 ]
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCOc2cccc(C)c2)c1C
O=C(CCOc1ccccc1)OCC(=O)c1ccc[nH]1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][C]
[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1]
0.551557
6.991117
2.714347
0.653044
3.31006
0.665285
0.551557
6.991117
0.12389
[ 8, 15 ]
[ 8, 15 ]
Cc1cccc(OCCC(=O)O[C@H](C)C=O)c1
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC=O)c1C
COC(=O)c1c(C)c[nH]c1C
CCOc1cccc(C)c1
O=C(CC[N@@H+]1CC[C@H]2OCCC[C@@H]2C1)N1CCc2ccccc2C1
O=C(CC[N@@H+]1CC[C@H]2OCCC[C@@H]2C1)N1CCc2ccccc2C1
[O][=C][Branch1][P][C][C][N@@H1+1][C][C][C@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch1][P][C][C][N@@H1+1][C][C][C@H1][O][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
0.89923
10.553852
4.293893
0.201745
1.0452
0.387888
0.89923
10.553852
0.569232
[ -1, -1 ]
[ 3, 13 ]
CCC(=O)N1CCc2ccccc2C1
O=CCC[N@@H+]1CC[C@H]2OCCC[C@@H]2C1
C1CO[C@@H]2CC[NH2+]C[C@H]2C1
c1ccc2c(c1)CCNC2
CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCOc1ccccc1Cl
c1ccc(OCCn2c([C@@H]3CCCN3)nc3ccccc32)cc1
[C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
[C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][N][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1]
0.653429
9.662297
2.623777
0.678921
4.4521
0.80516
0.653429
9.662297
0.457787
[ 7, 16 ]
[ 7, 17 ]
Clc1ccccc1OCCn1cnc2ccccc21
CC(=O)N1CCC[C@H]1c1nc2ccccc2n1C
CC(=O)N1CCCC1
COc1ccccc1Cl
Cc1ccccc1OCCC(=O)Nc1ccccc1C(=O)NC1CC1
O=C(CCOc1ccccc1)Nc1ccccc1C(=O)NC1CC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1]
[O][=C][Branch1][N][C][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][Ring1][Ring1]
0.813877
8.761549
1.781437
0.91959
3.29482
0.663418
0.813877
8.761549
0.345194
[ 6, 18 ]
[ 9, 18 ]
O=CNc1ccccc1C(=O)NC1CC1
Cc1ccccc1OCCC(=O)Nc1ccccc1
CCOc1ccccc1C
O=CNC1CC1
Cc1ccccc1CC1(NC(=O)C[C@@H]2CCOC2)CC1
O=C(C[C@@H]1CCOC1)NC1(Cc2ccccc2)CC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N]
[O][=C][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2]
0.895294
9.136444
2.942462
0.587868
2.61292
0.5799
0.895294
9.136444
0.392056
[ 7, 11 ]
[ 6, 11 ]
CC1(NC(=O)C[C@@H]2CCOC2)CC1
Cc1ccccc1CC1(NC=O)CC1
Cc1ccccc1
C[C@@H]1CCOC1
Oc1cc2c(cc1[C@H](c1ccc(F)cc1)[NH+]1CCOCC1)OCO2
c1ccc([C@@H](c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1
[O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][O][C][O][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
0.888698
9.10472
3.933888
0.304603
1.2645
0.414748
0.888698
9.10472
0.38809
[ 6, 14 ]
[ 6, 14 ]
Fc1ccc(C[NH+]2CCOCC2)cc1
Oc1cc2c(cc1Cc1ccc(F)cc1)OCO2
Oc1ccc2c(c1)OCO2
C1COCC[NH2+]1
CSCc1cccc(NC(=O)N[C@H]2[C@@H]3CCO[C@H]3C2(C)C)c1
O=C(Nc1ccccc1)N[C@@H]1C[C@@H]2OCC[C@H]21
[C][S][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][=C][Ring2][Ring1][Ring1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1]
0.892733
7.638312
3.595396
0.401315
3.4846
0.686662
0.892733
7.638312
0.204789
[ -1, -1 ]
[ 7, 11 ]
CC1(C)[C@@H]2OCC[C@H]2[C@@H]1NC(N)=O
CSCc1cccc(NC(N)=O)c1
CSCc1ccccc1
CC1(C)C[C@@H]2CCO[C@H]21
CC(C)c1nc(CN(C)C(=O)NCc2ccc3c(c2)C[C@@H](C)O3)cs1
O=C(NCc1ccc2c(c1)CCO2)NCc1cscn1
[C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring1][#Branch1][=C][S][Ring2][Ring1][=Branch1]
[O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1]
0.879877
6.549537
2.962704
0.582085
3.9315
0.741398
0.879877
6.549537
0.068692
[ 6, 12 ]
[ 5, 12 ]
C[C@@H]1Cc2cc(CNC(=O)N(C)C)ccc2O1
CNC(=O)N(C)Cc1csc(C(C)C)n1
CC(C)c1nccs1
C[C@@H]1Cc2ccccc2O1
COc1cc(NC(=O)CNc2ccc(F)c(Cl)c2)c(C)cc1[N+](=O)[O-]
O=C(CNc1ccccc1)Nc1ccccc1
[C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][N+1][=Branch1][C][=O][O-1]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.598644
9.244316
2.098501
0.829
3.75492
0.719771
0.598644
9.244316
0.40554
[ -1, -1 ]
[ 7, 21 ]
COc1cc(NC=O)c(C)cc1[N+](=O)[O-]
COc1ccc(C)c(NC(=O)CNc2ccc(F)c(Cl)c2)c1
CNc1ccc(F)c(Cl)c1
O=[NH+][O-]
CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21
C=C1OC(=O)c2ccccc21
[C][C][O][C][=Branch1][C][=O][/C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][\O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
[C][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.357996
10.505697
2.611977
0.682292
1.7202
0.470561
0.357996
10.505697
0.563212
[ -1, -1 ]
[ 4, 8 ]
CCOC(=O)N1CC[NH+](Cc2nnc(-c3ccco3)o2)CC1
c1coc(-c2nnc(C[NH+]3CCNCC3)o2)c1
[C][C][O][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][P]
[C][=C][O][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][O][Ring1][N][=C][Ring1][P]
0.867418
9.709977
3.637013
0.389425
0.1866
0.282728
0.867418
9.709977
0.463747
[ -1, -1 ]
[ 4, 9 ]
c1coc(-c2nnc(C[NH+]3CCNCC3)o2)c1
CCOC(=O)N1CC[NH+](C)CC1
CCOC=O
c1coc(-c2nnco2)c1
C[N@H+]1C[C@H](c2ccccc2)[C@@H]2CN(C(=O)Cc3ccc(O)cc3)CC[C@@H]21
O=C(Cc1ccccc1)N1CC[C@@H]2[NH2+]C[C@H](c3ccccc3)[C@@H]2C1
[C][N@H1+1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@@H1][Ring1][S][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][NH2+1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][Ring1][#C]
0.879518
8.896749
4.071195
0.265373
1.4639
0.43917
0.879518
8.896749
0.362094
[ 3, 12 ]
[ 3, 12 ]
COc1cccc([C@H]2CC[N@@H+](Cc3ccncc3)C2)c1OC
c1ccc([C@H]2CC[N@@H+](Cc3ccncc3)C2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][C][O][C]
[C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][C]
0.912147
8.34134
4.017816
0.280624
1.6712
0.46456
0.912147
8.34134
0.292668
[ 6, 11 ]
[ 6, 10 ]
c1cc(C[NH+]2CCCC2)ccn1
COc1cccc([C@H]2CC[NH2+]C2)c1OC
COc1ccccc1OC
Cc1ccncc1
O=C(/C=C(O)/C(O)=C/C(=O)c1ccccc1)c1ccccc1
O=C(/C=C/C=C/C(=O)c1ccccc1)c1ccccc1
[O][=C][Branch2][Ring1][#Branch1][/C][=C][Branch1][C][O][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][P][/C][=C][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.381963
10.880905
2.270423
0.779879
3.636
0.705206
0.381963
10.880905
0.610113
[ 1, 7 ]
[ 1, 7 ]
CNC(=O)CNC(=O)c1ccccc1C
c1ccccc1
[C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.754963
8.964785
1.600511
0.971283
0.47082
0.317539
0.754963
8.964785
0.370598
[ -1, -1 ]
[ 3, 7 ]
Nc1nnc([C@@H](NC(=O)CCO)c2ccccc2)s1
c1ccc(Cc2nncs2)cc1
[N][C][=N][N][=C][Branch2][Ring1][Ring2][C@@H1][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][=Branch2][C][C][=N][N][=C][S][Ring1][Branch1][C][=C][Ring1][N]
0.747371
7.583337
2.818421
0.623308
0.7083
0.346625
0.747371
7.583337
0.197917
[ 4, 11 ]
[ 4, 5 ]
O=C(CCO)NCc1ccccc1
Nc1nnc(Cc2ccccc2)s1
Nc1nncs1
NC(=O)CCO
COc1ccc(S(=O)(=O)NC[C@@H](C)c2ccccc2)cc1C(=O)N1CCCC1
O=C(c1cccc(S(=O)(=O)NCCc2ccccc2)c1)N1CCCC1
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][C][C][Ring1][Branch1]
0.772462
7.36546
2.460642
0.725531
3.0132
0.628926
0.772462
7.36546
0.170682
[ 5, 20 ]
[ 5, 9 ]
C[C@H](CN[SH](=O)=O)c1ccccc1
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC1
COc1ccccc1C(=O)N1CCCC1
CC(C)c1ccccc1
C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(Cl)o1
O=C(NCc1cc2ccccc2o1)c1ccco1
[C][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1]
0.714772
10.046399
2.857705
0.612084
4.5124
0.812546
0.714772
10.046399
0.5058
[ 1, 14 ]
[ 1, 14 ]
CCN(C)C(=O)c1ccc(Cl)o1
C[C@@H](c1cc2ccccc2o1)N(C)C=O
c1ccc2occc2c1
Clc1ccco1
Cc1ccc(C(C)C)cc1OCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
O=C(COc1ccccc1)NCc1ccc(-n2cncn2)cc1
[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O]
0.675703
6.509311
2.63377
0.676066
3.95532
0.744315
0.675703
6.509311
0.063664
[ 10, 16 ]
[ 9, 16 ]
C[C@H](NC(=O)CO)c1ccc(-n2cncn2)cc1
CCNC(=O)COc1cc(C(C)C)ccc1C
Cc1ccc(C(C)C)cc1
c1ccc(-n2cncn2)cc1
CC(=O)Nc1nc(-c2ccc(-c3cccc(F)c3)s2)cs1
c1ccc(-c2ccc(-c3cscn3)s2)cc1
[C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][N][=C][S][Ring1][P]
[C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][S][Ring1][#Branch2][C][=C][Ring1][S]
0.764384
8.742972
2.169424
0.808736
4.6361
0.827696
0.764384
8.742972
0.342872
[ -1, -1 ]
[ 6, 10 ]
Fc1cccc(-c2cccs2)c1
CC(=O)Nc1nc(-c2cccs2)cs1
CC(=O)Nc1nccs1
Fc1ccccc1
Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][#Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.885087
8.507073
2.014276
0.853064
2.56872
0.574487
0.885087
8.507073
0.313384
[ 5, 12 ]
[ 5, 12 ]
O=CCCS(=O)(=O)c1ccc2c(c1)OCCO2
Cc1ccc(NC(=O)CC[SH](=O)=O)cc1
Cc1ccc(N)cc1
c1ccc2c(c1)OCCO2
CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=[NH+]\c1cccc(C(F)(F)F)c1
O=C(C[C@@H]1S/C(=[NH+]\c2ccccc2)NC1=O)Nc1ccccc1
[C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][/C][Ring1][P][=NH1+1][\C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Branch1][C][C@@H1][S][/C][=Branch1][#Branch2][=NH1+1][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.739038
6.760313
3.573024
0.407708
2.5152
0.567932
0.739038
6.760313
0.095039
[ 8, 17 ]
[ 4, 18 ]
CN1C(=O)CS/C1=[NH+]\c1cccc(C(F)(F)F)c1
CN1C(=[NH2+])S[C@@H](CC(=O)Nc2ccc(F)cc2)C1=O
CC(=O)Nc1ccc(F)cc1
FC(F)(F)c1ccccc1
Cn1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)n1
O=C(Nc1nc2ccccc2s1)c1cc[nH]n1
[C][N][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][NH1+1][Branch1][C][C][C][C][=N][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][S][Ring1][O][=N][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][=C][NH1][N][=Ring1][Branch1]
0.705048
7.029022
3.441333
0.445333
1.4894
0.442293
0.705048
7.029022
0.128628
[ 6, 7 ]
[ 6, 13 ]
C[NH+](C)CCCNc1nc2c(F)cc(F)cc2s1
Cn1ccc(C(=O)NCCC[NH+](C)C)n1
Cn1ccc(C=O)n1
Fc1cc(F)c2ncsc2c1
CC(=O)N[C@@]1(c2noc(C)n2)CC[NH2+]C1
c1nc(C2CC[NH2+]C2)no1
[C][C][=Branch1][C][=O][N][C@@][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][NH2+1][C][Ring1][O]
[C][=N][C][Branch1][Branch2][C][C][C][NH2+1][C][Ring1][Branch1][=N][O][Ring1][#Branch2]
0.634913
7.046341
4.552408
0.127884
-1.32348
0.097776
0.634913
7.046341
0.130793
[ -1, -1 ]
[ 3, 4 ]
Cc1nc([C@H]2CC[NH2+]C2)no1
CC(=O)N[C@H]1CC[NH2+]C1
CC(N)=O
Cc1ncno1
O=C(c1ccc[nH]1)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1
O=C(c1ccc[nH]1)N1CCC[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1
[O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1]
[O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][C]
0.865995
10.991253
3.881339
0.319617
1.1635
0.402377
0.865995
10.991253
0.623907
[ 6, 15 ]
[ 11, 15 ]
Fc1ccc(N2CC[NH2+]CC2)cc1
O=C(c1ccc[nH]1)N1CCC[C@@H]([NH+]2CCNCC2)C1
O=C(c1ccc[nH]1)N1CCCCC1
Fc1ccccc1
CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3n[nH]c4ccccc34)[C@H]2C1
O=C(Cc1n[nH]c2ccccc12)N1CCC2CCCC[C@@H]21
[C][O][C@@H1][C][C][C@@][Branch1][Ring1][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#C][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2]
0.924835
9.093005
3.951334
0.299619
2.2904
0.540398
0.924835
9.093005
0.386626
[ -1, -1 ]
[ 10, 13 ]
O=CCc1n[nH]c2ccccc12
CO[C@@H]1CC[C@@]2(OC)CCN(C(C)=O)[C@H]2C1
CO[C@@H]1CC[C@@]2(OC)CCN[C@H]2C1
c1ccc2[nH]ncc2c1
CC(=O)Nc1sc2c(c1C(N)=O)CC[N@@H+](Cc1ccccc1)C2
c1ccc(C[N@@H+]2CCc3ccsc3C2)cc1
[C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
[C][=C][C][=C][Branch1][#C][C][N@@H1+1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][S]
0.780433
9.859833
3.774258
0.350212
0.9466
0.375812
0.780433
9.859833
0.482479
[ -1, -1 ]
[ 3, 14 ]
COc1ccc(/C(N)=[NH+]/OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
O=C(O/[NH+]=C/c1ccccc1)c1conc1-c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][Branch1][C][N][=NH1+1][/O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C][C][=C][Ring2][Ring1][=Branch2][O][C]
[O][=C][Branch1][N][O][/NH1+1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.272945
8.540108
2.935634
0.589819
1.87852
0.489952
0.272945
8.540108
0.317513
[ 5, 13 ]
[ 7, 13 ]
CCC[N@H+]1CC2(CC[NH+](C)CC2)C[C@@H]1C(=O)NCc1cc(C)ccn1
O=C(NCc1ccccn1)[C@H]1CC2(CC[NH2+]CC2)C[NH2+]1
[C][C][C][N@H1+1][C][C][Branch1][O][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][C@@H1][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2]
0.664891
7.488471
5.720297
0
-0.63168
0.182506
0.664891
7.488471
0.186059
[ -1, -1 ]
[ 2, 13 ]
Cc1cnc(NC(=O)C(Cl)(Cl)Cl)s1
c1cscn1
[C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][S][Ring1][N]
[C][=C][S][C][=N][Ring1][Branch1]
0.788118
7.629422
2.682955
0.662013
2.76022
0.597941
0.788118
7.629422
0.203678
[ -1, -1 ]
[ 4, 7 ]
NC(=O)C(Cl)(Cl)Cl
Cc1cnc(NC=O)s1
Cc1cncs1
ClC(Cl)Cl
Cn1ccnc1[C@@H](O)C1CC[NH+](CC(=O)NCc2cccs2)CC1
O=C(C[NH+]1CCC(Cc2ncc[nH]2)CC1)NCc1cccs1
[C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C][C][C][NH1+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S]
[O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][N][N][C][C][=C][C][=C][S][Ring1][Branch1]
0.694031
7.864495
4.159704
0.240085
0.1263
0.275343
0.694031
7.864495
0.233062
[ 5, 15 ]
[ 7, 12 ]
O=C(C[NH+]1CCCCC1)NCc1cccs1
Cn1ccnc1[C@@H](O)C1CC[NH+](C)CC1
Cn1ccnc1CO
O=CNCc1cccs1
CCCCS(=O)(=O)N1CCN(c2ccc(-n3nc(C)c(C)c3C)nn2)CC1
c1cnn(-c2ccc(N3CCNCC3)nn2)c1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2]
[C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][=Ring1][P]
0.745794
9.314354
2.541289
0.702489
1.83946
0.485168
0.745794
9.314354
0.414294
[ 6, 14 ]
[ 6, 14 ]
Cc1nn(-c2ccc(N3CCNCC3)nn2)c(C)c1C
CCCCS(=O)(=O)N1CCN(c2cccnn2)CC1
CCCC[SH](=O)=O
Cc1n[nH]c(C)c1C
CN1C[C@]2(CCC[N@H+](Cc3nc(-c4ccccc4Cl)no3)C2)OC1=O
O=C1NC[C@]2(CCC[N@H+](Cc3nc(-c4ccccc4)no3)C2)O1
[C][N][C][C@][Branch2][Ring1][#C][C][C][C][N@H1+1][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][Ring2][Ring1][Ring1][O][C][Ring2][Ring1][#Branch1][=O]
[O][=C][N][C][C@][Branch2][Ring1][=C][C][C][C][N@H1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch1]
0.891753
9.81138
4.79588
0.05832
1.3895
0.430058
0.891753
9.81138
0.476423
[ 7, 11 ]
[ 7, 11 ]
Cc1nc(-c2ccccc2Cl)no1
CN1C[C@]2(CCC[N@H+](Cc3ncno3)C2)OC1=O
CN1C[C@]2(CCC[NH2+]C2)OC1=O
Clc1ccccc1
COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)c1
O=C(Cn1cc(C(=O)Nc2ccccc2)nn1)Nc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][S][C][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][Branch2][C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.615349
7.847709
2.118003
0.823428
3.79292
0.724425
0.615349
7.847709
0.230964
[ 7, 17 ]
[ 9, 16 ]
Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1C
COc1cccc(NC(=O)Cn2nnc(C=O)c2C)c1
COc1cccc(NC=O)c1
Nc1cc(Cl)ccc1Cl
Cc1cc(F)ccc1NC(=O)CCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1
O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)Nc1ccccc1
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][S]
[O][=C][Branch2][Ring1][N][C][C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.604003
7.704842
2.250838
0.785475
3.71572
0.71497
0.604003
7.704842
0.213105
[ 7, 19 ]
[ 8, 16 ]
O=CCCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1
Cc1noc(CCC(=O)Nc2ccc(F)cc2C)n1
Cc1cc(F)ccc1N
O=[SH](=O)c1ccc(Cl)cc1
O=C(C[N@H+]1[C@@H](Cc2ccccc2)C[C@@H]2NC(=O)CCCC[C@@H]21)Nc1ccc2c(c1)OCCCO2
O=C(C[N@H+]1[C@@H](Cc2ccccc2)C[C@@H]2NC(=O)CCCC[C@@H]21)Nc1ccc2c(c1)OCCCO2
[O][=C][Branch2][Ring1][S][C][N@H1+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][N][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][=Branch2][Ring2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2]
[O][=C][Branch2][Ring1][S][C][N@H1+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][N][C][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][=Branch2][Ring2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2]
0.633319
6.502552
4.35643
0.183877
2.1137
0.518757
0.633319
6.502552
0.062819
[ 1, 4 ]
[ 2, 4 ]
O=C1CCCC[C@@H]2[NH2+][C@@H](Cc3ccccc3)C[C@@H]2N1
O=C(C[N@H+]1CC[C@@H]2NC(=O)CCCC[C@@H]21)Nc1ccc2c(c1)OCCCO2
CC(=O)Nc1ccc2c(c1)OCCCO2
Cc1ccccc1
O=C(Cc1nc2ccccc2[nH]1)N1CCCC[C@H]1c1cccnc1
O=C(Cc1nc2ccccc2[nH]1)N1CCCC[C@H]1c1cccnc1
[O][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.805541
8.124677
2.664618
0.667252
3.2542
0.658443
0.805541
8.124677
0.265585
[ 1, 17 ]
[ 2, 17 ]
CC(=O)N1CCCC[C@H]1c1cccnc1
O=C(Cc1nc2ccccc2[nH]1)N1CCCCC1
c1ccc2[nH]cnc2c1
c1ccncc1
CC(C)=C1[C@H]2C=C[C@@H]1[C@@H](C(=O)NCc1cccnc1)[C@@H]2C(=O)[O-]
C=C1[C@H]2C=C[C@@H]1[C@@H](C(=O)NCc1cccnc1)C2
[C][C][Branch1][C][C][=C][C@H1][C][=C][C@@H1][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Ring1][S][C][=Branch1][C][=O][O-1]
[C][=C][C@H1][C][=C][C@@H1][Ring1][Branch1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S]
0.835163
7.795465
4.769322
0.065908
0.8323
0.361813
0.835163
7.795465
0.224433
[ -1, -1 ]
[ 8, 19 ]
CC(C)=C1[C@@H]2C=C[C@H]1[C@@H](C(=O)[O-])C2
CC(C)=C1[C@H]2C=C[C@@H]1[C@@H](C(=O)NCc1cccnc1)C2
O=CNCc1cccnc1
O=C[O-]
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
O=S(=O)(c1cnoc1)N1CCCNCC1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C]
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][N][C][C][C][N][C][C][Ring1][#Branch1]
0.825461
7.784524
2.379763
0.748639
1.95064
0.498785
0.825461
7.784524
0.223065
[ 6, 14 ]
[ 6, 14 ]
CC(C)(C)CC(=O)N1CCCN([SH](=O)=O)CC1
Cc1noc(C)c1S(=O)(=O)N1CCCNCC1
Cc1cc(C)on1
CC(C)(C)CC=O
COc1ccc2[nH]c(-c3cc(-c4ccc[nH]4)nc(N)c3C#N)c(C)c2c1
c1c[nH]c(-c2cc(-c3cc4ccccc4[nH]3)ccn2)c1
[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring1][N][C][#N][=C][Branch1][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
[C][=C][NH1][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=N][Ring1][#C][=C][Ring2][Ring1][Ring2]
0.522879
10.278519
2.83517
0.618523
3.9959
0.749286
0.522879
10.278519
0.534815
[ -1, -1 ]
[ 7, 10 ]
Cc1cccc(-n2nc(C)nc2-c2nnc3nc(C)cc(C)n23)c1
c1ccc(-n2ncnc2-c2nnc3ncccn23)cc1
[C][C][=C][C][=C][C][Branch2][Ring1][=C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][C][=N][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
0.567606
6.79065
2.672342
0.665045
2.60568
0.579014
0.567606
6.79065
0.098831
[ 5, 11 ]
[ 5, 11 ]
Cc1cc(C)n2c(-c3nc(C)n[nH]3)nnc2n1
Cc1cccc(-n2cnc(C)n2)c1
Cc1ccccc1
Cc1cc(C)n2cnnc2n1
O=C(N[C@H]1CCC[N@@H+]2CCC[C@H]12)c1c[nH]nc1C1CCCCC1
O=C(N[C@H]1CCC[N@@H+]2CCC[C@H]12)c1c[nH]nc1C1CCCCC1
[O][=C][Branch1][#C][N][C@H1][C][C][C][N@@H1+1][C][C][C][C@H1][Ring1][=Branch2][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][#C][N][C@H1][C][C][C][N@@H1+1][C][C][C][C@H1][Ring1][=Branch2][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0.788943
10.122403
4.903627
0.027535
1.3969
0.430964
0.788943
10.122403
0.5153
[ 1, 16 ]
[ 2, 16 ]
NC(=O)c1c[nH]nc1C1CCCCC1
O=C(N[C@H]1CCC[N@@H+]2CCC[C@H]12)c1cn[nH]c1
C1CC[N@@H+]2CCC[C@@H]2C1
C1CCCCC1
CCOc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OCC
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCC(=O)Nc1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][O][O][C][C]
[O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.426712
7.879431
3.195799
0.515486
2.2222
0.532045
0.426712
7.879431
0.234929
[ 10, 16 ]
[ 7, 16 ]
CN(CC=O)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
CCOc1ccc(NC(=O)CN(C)C(=O)CC)cc1OCC
CCOc1ccc(N)cc1OCC
O=C1NC(=O)[C@@H]2CC=CC[C@@H]12
NC(=O)C[C@@H]([NH2+]Cc1ccc(Br)o1)C1CCOCC1
c1coc(C[NH2+]CC2CCOCC2)c1
[N][C][=Branch1][C][=O][C][C@@H1][Branch1][=N][NH2+1][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1]
[C][=C][O][C][Branch1][N][C][NH2+1][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C]
0.807509
8.456877
4.097837
0.257761
0.7761
0.354929
0.807509
8.456877
0.30711
[ 5, 12 ]
[ 5, 12 ]
NC(=O)C[C@@H]([NH3+])C1CCOCC1
NC(=O)CC[NH2+]Cc1ccc(Br)o1
Cc1ccc(Br)o1
C1CCOCC1
NS(=O)(=O)c1ccc(C[NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)cc1
c1ccc(C[NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][NH2+1][C][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][N][C][NH2+1][C][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
0.786742
7.657293
3.057999
0.554858
0.7951
0.357256
0.786742
7.657293
0.207162
[ 7, 13 ]
[ 7, 13 ]
C[NH2+]C1CCN(c2ccc3c(c2)OCO3)CC1
NS(=O)(=O)c1ccc(C[NH2+]C2CCNCC2)cc1
NS(=O)(=O)c1ccccc1
c1ccc2c(c1)OCO2
Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.878923
6.782677
2.00167
0.856666
3.32272
0.666836
0.878923
6.782677
0.097835
[ -1, -1 ]
[ 9, 13 ]
CS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
Cc1cccc(C(C)C)c1N[SH](=O)=O
Cc1cccc(C(C)C)c1
CS(=O)(=O)c1ccccc1
Cc1ccc(CNC(=O)COc2cccc(C)c2)cc1
O=C(COc1ccccc1)NCc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=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][=C][Ring1][=Branch1]
0.905834
9.87403
1.52696
0.992297
2.99864
0.627143
0.905834
9.87403
0.484254
[ 4, 10 ]
[ 4, 10 ]
FC(F)(F)c1nc(-c2cccs2)ncc1-c1nnnn1-c1ccc(Cl)cc1
c1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2)cc1
[F][C][Branch1][C][F][Branch1][C][F][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
0.498203
7.371911
2.60888
0.683177
4.52
0.813477
0.498203
7.371911
0.171489
[ -1, -1 ]
[ 6, 14 ]
FC(F)(F)c1ncncc1-c1nnnn1-c1ccc(Cl)cc1
FC(F)(F)c1ccnc(-c2cccs2)n1
c1ccsc1
Clc1ccc(-n2cnnn2)cc1
CN(c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1
c1ccc(NC2CCCCC2)cc1
[C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][C][C][C][C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
0.614413
8.327452
2.190883
0.802605
4.0171
0.751882
0.614413
8.327452
0.290931
[ -1, -1 ]
[ 1, 5 ]
O=[N+]([O-])c1cccc(Cl)c1
CN(c1ccccc1Cl)C1CCCCC1
CNC1CCCCC1
O=[NH+][O-]
C[C@@]([NH3+])(Cc1ccccc1)C(=O)N1CCc2n[nH]c(-c3cccc(F)c3)c2C1
O=C(CCc1ccccc1)N1CCc2n[nH]c(-c3ccccc3)c2C1
[C][C@@][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][N][C][Ring1][S]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][Ring1][#C]
0.730014
7.109535
3.47832
0.434766
2.3438
0.546939
0.730014
7.109535
0.138692
[ 3, 11 ]
[ 9, 18 ]
O=CN1CCc2n[nH]c(-c3cccc(F)c3)c2C1
C[C@@]([NH3+])(Cc1ccccc1)C(=O)N1CCc2n[nH]cc2C1
C[C@@H]([NH3+])Cc1ccccc1
Fc1ccccc1
COc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCOCC1
O=C(Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C]
0.743084
7.880465
2.148704
0.814656
2.6898
0.589316
0.743084
7.880465
0.235058
[ 9, 19 ]
[ 8, 19 ]
COc1ccc(NC=O)cc1S(=O)(=O)N1CCOCC1
COc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1
Cc1ccc(Cl)cc1F
O=[SH](=O)N1CCOCC1
COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1COc1ccc2c(c1)OCO2
C(=N/c1cn[nH]c1)\c1cccc(COc2ccc3c(c2)OCO3)c1
[C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=N][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[C][=Branch1][=Branch2][=N][/C][C][=N][NH1][C][=Ring1][Branch1][\C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P]
0.60188
8.849353
2.684894
0.661459
2.5859
0.576591
0.60188
8.849353
0.356169
[ 6, 20 ]
[ 6, 20 ]
COc1ccc(C)cc1COc1ccc2c(c1)OCO2
COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1CO
Cn1ncc(N)c1C(N)=O
c1ccc2c(c1)OCO2
CC(C)(C)c1ccc(-c2nc3nc(O)cc(NC(=O)[C@@H]4CCCO4)n3n2)cc1
O=C(Nc1ccnc2nc(-c3ccccc3)nn12)[C@@H]1CCCO1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][N][=C][Branch1][C][O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#C][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][C@@H1][C][C][C][O][Ring1][Branch1]
0.723285
7.291191
3.148403
0.529028
2.9119
0.616519
0.723285
7.291191
0.161399
[ 7, 16 ]
[ 7, 16 ]
O=C(Nc1cc(O)nc2ncnn12)[C@@H]1CCCO1
CC(C)(C)c1ccc(-c2nc3nc(O)cc(N)n3n2)cc1
CC(C)(C)c1ccccc1
O=C[C@@H]1CCCO1
Cc1cc(C)c(CNC(=O)c2cc(N)n[nH]2)cn1
O=C(NCc1cccnc1)c1ccn[nH]1
[C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=N][NH1][Ring1][=Branch1][C][=N][Ring1][P]
[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
0.749108
8.442887
2.511787
0.710918
0.93374
0.374237
0.749108
8.442887
0.305361
[ -1, -1 ]
[ 5, 9 ]
CNC(=O)c1cc(N)n[nH]1
Cc1cc(C)c(CNC=O)cn1
Cc1ccnc(C)c1
Nc1cc[nH]n1
CC[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CC[NH2+]CC1
[C][C][NH1+1][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
0.622333
8.568827
3.468651
0.437528
1.0857
0.392849
0.622333
8.568827
0.321103
[ 8, 15 ]
[ 5, 16 ]
O=C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
CC[NH+]1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
CC[NH+]1CCNCC1
O=[SH](=O)c1ccc(Br)cc1
Cc1cc(OCC(=O)Oc2ccc(Cl)cc2)ccc1Br
O=C(COc1ccccc1)Oc1ccccc1
[C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Br]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.602357
9.601292
1.804979
0.912863
4.39532
0.798206
0.602357
9.601292
0.450161
[ -1, -1 ]
[ 3, 8 ]
O=C(CO)Oc1ccc(Cl)cc1
Cc1cc(OCC(=O)O)ccc1Br
Cc1ccccc1Br
Clc1ccccc1
COc1ccc(C[N@@H+]2CCO[C@H](Cc3ccccc3)C2)c(F)c1
c1ccc(C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
0.909845
8.512906
3.844898
0.330029
1.8607
0.487769
0.909845
8.512906
0.314113
[ 5, 11 ]
[ 5, 11 ]
CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21
O=C(Nc1ccc2c(c1)CCN2)Nc1cccc2ccccc12
[C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1]
[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0.723338
7.828172
1.966527
0.866706
4.3928
0.797897
0.723338
7.828172
0.228521
[ -1, -1 ]
[ 8, 12 ]
NC(=O)Nc1cccc2ccccc12
CC(=O)N1CCc2cc(NC(N)=O)ccc21
CC(=O)N1CCc2ccccc21
c1ccc2ccccc2c1
N#CCC[C@H](C#N)CN1C(=O)c2ccc(F)cc2C1=O
O=C1NC(=O)c2ccccc21
[N][#C][C][C][C@H1][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O]
[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.782162
9.533534
3.035299
0.561343
1.86526
0.488328
0.782162
9.533534
0.441692
[ -1, -1 ]
[ 2, 7 ]
Cn1ccnc1-c1cn(CCCc2csc(N)n2)nn1
c1c[nH]c(-c2cn(CCCc3cscn3)nn2)n1
[C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][Branch1][=C][C][C][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][N][=N][Ring1][=C]
[C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][N][Branch1][O][C][C][C][C][=C][S][C][=N][Ring1][Branch1][N][=N][Ring1][=N][=N][Ring2][Ring1][C]
0.765735
9.142195
2.827194
0.620802
1.3501
0.425232
0.765735
9.142195
0.392774
[ 5, 11 ]
[ 5, 11 ]
Nc1nc(CCCn2ccnn2)cs1
CCCn1cc(-c2nccn2C)nn1
Cn1ccnc1
Nc1nccs1
CC(C)n1c(SCC(=O)[O-])nnc1-c1ccc(Cl)cc1
c1ccc(-c2nnc[nH]2)cc1
[C][C][Branch1][C][C][N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O-1][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][O]
0.790153
9.014394
2.571721
0.693794
2.0214
0.507452
0.790153
9.014394
0.376799
[ -1, -1 ]
[ 4, 12 ]
CC(C)n1cnnc1-c1ccc(Cl)cc1
CC(C)n1cnnc1SCC(=O)[O-]
O=C([O-])CS
Clc1ccccc1
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1I
c1ccc(-c2nc3ccccc3o2)cc1
[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][N][C][=C][Ring2][Ring1][C][I]
[C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]
0.377395
10.345933
2.27717
0.777952
4.31602
0.788493
0.377395
10.345933
0.543242
[ -1, -1 ]
[ 4, 10 ]
O=[N+]([O-])c1ccc2ncoc2c1
Cc1ccc(-c2nc3ccccc3o2)cc1I
Cc1ccccc1I
O=[NH+][O-]
C[C@@H]1COCCN1C(=O)CCc1ccccc1
O=C(CCc1ccccc1)N1CCOCC1
[C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
0.7973
7.917018
2.312544
0.767845
1.8665
0.48848
0.7973
7.917018
0.239627
[ -1, -1 ]
[ 6, 10 ]
O=CCCc1ccccc1
CCC(=O)N1CCOC[C@H]1C
C[C@@H]1COCCN1
c1ccccc1
CS(=O)(=O)NCCS(=O)(=O)c1ccc(Br)cc1
c1ccccc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.857263
10.55768
2.092611
0.830683
0.772
0.354427
0.857263
10.55768
0.56971
[ -1, -1 ]
[ 4, 9 ]
CCS(=O)(=O)c1ccc(Br)cc1
CS(=O)(=O)NCC[SH](=O)=O
CS(N)(=O)=O
Brc1ccccc1
CCc1[nH]c(S(=O)(=O)NCc2nc3c(s2)CCCC3)c[nH+]1
O=S(=O)(NCc1nc2c(s1)CCCC2)c1c[nH+]c[nH]1
[C][C][C][NH1][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][NH1+1][=Ring2][Ring1][Ring1]
[O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][NH1+1][=C][NH1][Ring1][Branch1]
0.864715
6.222317
3.761654
0.353813
1.205
0.40746
0.864715
6.222317
0.02779
[ -1, -1 ]
[ 4, 9 ]
O=[SH](=O)NCc1nc2c(s1)CCCC2
CCc1[nH]c(S(=O)(=O)NC)c[nH+]1
CCc1[nH]cc[nH+]1
c1nc2c(s1)CCCC2
COC[C@@H](NC(=O)c1ccc(-c2ccc(OC)nn2)cc1)c1ccnn1C
O=C(NCc1ccn[nH]1)c1ccc(-c2cccnn2)cc1
[C][O][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C][C][=C][C][=N][N][Ring1][Branch1][C]
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][Ring1][N]
0.686802
6.209066
2.903046
0.59913
2.0032
0.505223
0.686802
6.209066
0.026133
[ 6, 20 ]
[ 3, 10 ]
COc1ccc(-c2ccc(C(N)=O)cc2)nn1
COC[C@@H](NC(=O)c1ccccc1)c1ccnn1C
COCCc1ccnn1C
COc1cccnn1
CCOC(OCC)Oc1ccc(C)cc1
c1ccccc1
[C][C][O][C][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.675579
8.435308
2.213385
0.796176
2.73042
0.594291
0.675579
8.435308
0.304413
[ -1, -1 ]
[ 2, 7 ]
COc1ccc(-c2cc3ccccc3n2C[C@@H](O)C[NH2+]C2CCCCC2)cc1
c1ccc(-c2cc3ccccc3n2CCC[NH2+]C2CCCCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
0.659295
11.233473
3.420006
0.451427
3.5739
0.6976
0.659295
11.233473
0.654184
[ 5, 19 ]
[ 5, 17 ]
O[C@@H](C[NH2+]C1CCCCC1)Cn1ccc2ccccc21
COc1ccc(-c2cc3ccccc3n2CCO)cc1
COc1ccccc1
C[NH2+]C1CCCCC1
COc1cc(C(N)=O)c(OC)c([N+](=O)[O-])c1
c1ccccc1
[C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.600838
8.32938
2.169694
0.808659
0.7109
0.346944
0.600838
8.32938
0.291173
[ -1, -1 ]
[ 4, 11 ]
COc1ccc(OC)c([N+](=O)[O-])c1
COc1ccc(OC)c(C(N)=O)c1
NC=O
O=[NH+][O-]
O=C(NCc1cccs1)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2
O=C(NCc1cccs1)[C@@H]1C[C@@H]2C=C[C@H]1C2
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1]
0.816635
7.720441
4.631106
0.105398
0.5525
0.327543
0.816635
7.720441
0.215055
[ -1, -1 ]
[ 8, 10 ]
O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C2
O=C(NCc1cccs1)[C@@H]1C[C@@H]2C=C[C@H]1C2
O=CNCc1cccs1
O=C[O-]
Cc1ccc2nc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)sc2c1
O=C(Nc1nc2ccccc2s1)c1ccc(Cn2cccn2)cc1
[C][C][=C][C][=C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=C][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N]
0.560608
7.499577
2.062102
0.839399
4.71866
0.837808
0.560608
7.499577
0.187447
[ 6, 13 ]
[ 6, 13 ]
Cc1cc(C)n(Cc2ccc(C(N)=O)cc2)n1
Cc1ccc2nc(NC(=O)c3ccccc3)sc2c1
Cc1ccc2ncsc2c1
Cc1cc(C)n(C)n1
C[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
O=C(Cc1ccccc1)Nc1ccccc1
[C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.68537
8.56218
2.204683
0.798662
3.9904
0.748612
0.68537
8.56218
0.320272
[ -1, -1 ]
[ 1, 15 ]
CCc1ccc([N+](=O)[O-])cc1
C[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1
O=CNc1ccc(Cl)cc1
O=[NH+][O-]
COCCn1cncc1C[NH2+]C1CCN(c2ccc(F)cc2)CC1
c1ccc(N2CCC([NH2+]Cc3cnc[nH]3)CC2)cc1
[C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C][NH2+1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][NH2+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
0.833157
7.594677
3.215033
0.509991
1.401
0.431466
0.833157
7.594677
0.199335
[ 8, 14 ]
[ 9, 14 ]
[NH3+]C1CCN(c2ccc(F)cc2)CC1
COCCn1cncc1C[NH2+]C1CCNCC1
COCCn1cncc1C
Fc1ccccc1
CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1C
O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1
[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C]
[O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.706523
8.159736
2.230076
0.791407
3.17592
0.648856
0.706523
8.159736
0.269967
[ -1, -1 ]
[ 4, 11 ]
Cc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1
CCC(=O)Nc1ccc(NC=O)cc1C
CCC(N)=O
CSc1nnnn1C1CCCC1
CCCC[C@H]1CN(C(=O)c2cccc(O)n2)C[C@@H](C2CC2)O1
O=C(c1ccccn1)N1CCO[C@H](C2CC2)C1
[C][C][C][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][C]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2]
0.90798
11.614214
3.547544
0.414987
2.597
0.57795
0.90798
11.614214
0.701777
[ -1, -1 ]
[ 6, 17 ]
CCCC[C@H]1CNC[C@@H](C2CC2)O1
CCCC[C@H]1CN(C(=O)c2cccc(O)n2)CCO1
O=Cc1cccc(O)n1
C1CC1
C#CCOc1ccccc1CNc1ccc(OCC)cc1
c1ccc(CNc2ccccc2)cc1
[C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2]
[C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.784784
8.431633
1.932786
0.876347
3.7094
0.714196
0.784784
8.431633
0.303954
[ -1, -1 ]
[ 3, 11 ]
COc1ccccc1-c1nnc(NC(=O)c2cccc(OC)c2OC)o1
O=C(Nc1nnc(-c2ccccc2)o1)c1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][C]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.725876
8.282801
2.075839
0.835475
3.0147
0.62911
0.725876
8.282801
0.28535
[ 7, 14 ]
[ 7, 14 ]
O=C(CCCc1nnc2ccccn12)Nc1cccnc1
O=C(CCCc1nnc2ccccn12)Nc1cccnc1
[O][=C][Branch1][P][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][P][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.776895
7.557127
2.147537
0.81499
2.0857
0.515327
0.776895
7.557127
0.194641
[ 4, 14 ]
[ 4, 14 ]
C[C@H](C(=O)NCCc1nnc2ccccn12)[N@H+]1CCc2ccccc2C1
O=C(C[N@H+]1CCc2ccccc2C1)NCCc1nnc2ccccn12
[C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch1][S][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1]
0.700945
8.735348
4.004822
0.284337
0.4177
0.311033
0.700945
8.735348
0.341918
[ 6, 15 ]
[ 6, 15 ]
CCNC(=O)[C@@H](C)[N@H+]1CCc2ccccc2C1
CCC(=O)NCCc1nnc2ccccn12
c1ccn2cnnc2c1
c1ccc2c(c1)CC[NH2+]C2
C#Cc1ccc([C@H]2C[C@@]2([NH3+])C(=O)[O-])cc1
c1ccc(C2CC2)cc1
[C][#C][C][=C][C][=C][Branch1][=C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N]
[C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2]
0.616134
9.447289
4.445621
0.158394
-1.1142
0.123408
0.616134
9.447289
0.430911
[ -1, -1 ]
[ 5, 9 ]
[NH3+]C1(C(=O)[O-])CC1
C#Cc1ccc([C@H]2C[C@H]2[NH3+])cc1
C#Cc1ccccc1
O=C[O-]
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(F)cc1
c1ccccc1
[C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.805841
7.42384
1.932443
0.876445
3.1284
0.643035
0.805841
7.42384
0.17798
[ -1, -1 ]
[ 8, 11 ]
O=[SH](=O)c1ccc(F)cc1
CC(C)CN(CC(C)C)[SH](=O)=O
CC(C)CNCC(C)C
Fc1ccccc1
O=C(COCc1ccccc1)N1CC[N@H+](Cc2ncc[nH]2)C[C@@H](O)C1
O=C(COCc1ccccc1)N1CCC[N@@H+](Cc2ncc[nH]2)CC1
[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][Ring1][=C]
[O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N]
0.641119
7.821402
4.122821
0.250623
-0.7855
0.163667
0.641119
7.821402
0.227675
[ 10, 14 ]
[ 10, 14 ]
O[C@H]1CNCC[N@H+](Cc2ncc[nH]2)C1
O=C(COCc1ccccc1)N1CC[NH2+]C[C@@H](O)C1
O=CCOCc1ccccc1
Cc1ncc[nH]1
Oc1cccc(C2CC[NH+](C3CCC4(CC[NH2+]CC4)CC3)CC2)c1
c1ccc(C2CC[NH+](C3CCC4(CC[NH2+]CC4)CC3)CC2)cc1
[O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][NH1+1][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=N][C][C][C][NH1+1][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
0.754595
8.07762
5.028574
0
1.4407
0.436328
0.754595
8.07762
0.259702
[ 5, 9 ]
[ 5, 9 ]
NC(=O)C[NH+]1CCN(C(=O)Cc2ccccc2Br)CC1
O=C(Cc1ccccc1)N1CC[NH2+]CC1
[N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][S]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
0.753403
9.155902
3.521212
0.422511
-0.796
0.162381
0.753403
9.155902
0.394488
[ -1, -1 ]
[ 3, 7 ]
COc1ccccc1N1C[C@@H](C(=O)NCCC2=CCCCC2)CC1=O
O=C(NCCC1=CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][=O]
[O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
0.808507
6.10104
2.669072
0.66598
3.0548
0.634021
0.808507
6.10104
0.01263
[ 7, 14 ]
[ 7, 10 ]
O=C1C[C@H](C(=O)NCCC2=CCCCC2)CN1
COc1ccccc1N1CCCC1=O
COc1ccccc1
O=CNCCC1=CCCCC1
O=C(Cc1ccc2c(c1)OCC2)Nc1ccc2cc[nH]c2c1
O=C(Cc1ccc2c(c1)OCC2)Nc1ccc2cc[nH]c2c1
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
[O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.778055
11.345377
2.207122
0.797965
3.284
0.662093
0.778055
11.345377
0.668172
[ -1, -1 ]
[ 2, 12 ]
CC(=O)Nc1ccc2cc[nH]c2c1
NC(=O)Cc1ccc2c(c1)OCC2
c1ccc2c(c1)CCO2
c1ccc2[nH]ccc2c1
O=C(Nc1ccc(-c2cn3ccccc3[nH+]2)cc1)c1ccccc1F
O=C(Nc1ccc(-c2cn3ccccc3[nH+]2)cc1)c1ccccc1
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.609165
7.889706
2.874445
0.607301
3.8118
0.726737
0.609165
7.889706
0.236213
[ 2, 6 ]
[ 1, 6 ]
Nc1ccc(-c2cn3ccccc3[nH+]2)cc1
O=C(Nc1ccccc1)c1ccccc1F
O=Cc1ccccc1F
c1ccn2cc[nH+]c2c1
COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(Br)c1
c1ccc(COc2ccccc2)cc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][S]
[C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.759227
11.226479
1.658385
0.954747
4.4681
0.80712
0.759227
11.226479
0.65331
[ -1, -1 ]
[ 3, 9 ]
Clc1ccc(COc2ccccc2Br)cc1
COC(=O)c1ccc(OC)c(Br)c1
COC=O
Clc1ccccc1
Fc1ccc(Cc2cnc([C@H]3C[N@H+](C4CCCC4)CCO3)o2)cc1
c1ccc(Cc2cnc([C@H]3C[N@H+](C4CCCC4)CCO3)o2)cc1
[F][C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
0.934445
9.271387
4.449843
0.157188
2.3033
0.541978
0.934445
9.271387
0.408923
[ 4, 9 ]
[ 9, 12 ]
C1CCC([NH+]2CCOCC2)C1
Fc1ccc(Cc2cnc([C@H]3C[NH2+]CCO3)o2)cc1
Fc1ccc(Cc2cnco2)cc1
C1CCCC1
O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1
O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nc(-c3ccccc3)no2)C1
[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P]
0.594705
7.308938
2.627797
0.677772
4.6117
0.824708
0.594705
7.308938
0.163617
[ 2, 14 ]
[ 2, 14 ]