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Datasets:
jarod0411
/
covid_linker

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DockingScore
float64
6
12.2
smiles
stringlengths
23
93
scaffold_smiles
stringlengths
7
93
selfies
stringlengths
81
361
scaffold_selfies
stringlengths
31
343
sa
float64
1.31
7.01
norm_sa
float64
0
1
sol
float64
-2.95
5.28
norm_sol
float64
0
0.91
qed
float64
0.17
0.94
dock
float64
6
12.2
norm_dock
float64
0
0.78
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
80
overlap_p2
stringlengths
0
76
seperate_p1
stringlengths
0
47
seperate_p2
stringlengths
0
55
9.076312
N#Cc1cccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c1
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccccc1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1]
[O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.477972
0.720579
2.66718
0.586546
0.698263
9.076312
0.384539
[ -1, -1 ]
[ 7, 14 ]
O=CCSc1nc(-c2ccco2)n[nH]1
N#Cc1cccc(NC(=O)CSc2ncn[nH]2)c1
N#Cc1cccc(N)c1
c1ccoc1
6.982465
CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1nncs1
[C][S][C][=N][N][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][S][Ring1][Branch1]
2.357082
0.755119
3.71084
0.714372
0.437541
6.982465
0.122808
[ 6, 10 ]
[ 8, 18 ]
Cc1cc(C)cc(N(C)S(=O)(=O)c2ccccc2)c1
CSc1nnc(NC(=O)CNc2cc(C)cc(C)c2)s1
CSc1nnc(NC=O)s1
O=[SH](=O)c1ccccc1
11.192548
C[NH+](C)CCN(Cc1ccsc1)C(=O)[C@H]([NH3+])Cc1ccccc1
O=C(CCc1ccccc1)NCc1ccsc1
[C][NH1+1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][NH3+1][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][C][=C][S][C][=Ring1][Branch1]
4.045061
0.27284
0.0744
0.268986
0.705976
11.192548
0.649069
[ 5, 13 ]
[ 4, 13 ]
[NH3+][C@H](Cc1ccccc1)C(=O)NCc1ccsc1
C[NH+](C)CCN(C=O)Cc1ccsc1
CC[NH+](C)C
[NH3+]CCc1ccccc1
6.680094
Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)c1ccco1
O=C(Nc1ccccc1)c1ccco1
[C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1]
1.954473
0.870151
3.82492
0.728344
0.904688
6.680094
0.085012
[ 3, 14 ]
[ 4, 13 ]
Cc1cc(N)ccc1NC(=O)c1ccco1
Cc1cccc(NC(=O)C(C)(C)C)c1
CC(C)(C)C=O
NC(=O)c1ccco1
9.476934
O=C([O-])[C@@H]1C[N@@H+](Cc2cccc3cccnc23)C[C@H]1c1ccc2c(c1)OCO2
c1cnc2c(C[N@@H+]3CC[C@H](c4ccc5c(c4)OCO5)C3)cccc2c1
[O][=C][Branch1][C][O-1][C@@H1][C][N@@H1+1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@H1][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
4.394675
0.17295
0.5119
0.32257
0.718255
9.476934
0.434617
[ 5, 18 ]
[ 5, 18 ]
O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc2c(c1)OCO2
O=C([O-])[C@H]1CC[N@H+](Cc2cccc3cccnc23)C1
Cc1cccc2cccnc12
c1ccc2c(c1)OCO2
9.151977
C[N@H+](Cc1ccccc1)[C@H]1CCCN(C(=O)Cc2cnc3ncnn3c2)C1
O=C(Cc1cnc2ncnn2c1)N1CCC[C@H]([NH2+]Cc2ccccc2)C1
[C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][C]
[O][=C][Branch1][#C][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C]
4.098782
0.257491
0.3727
0.305521
0.709557
9.151977
0.393997
[ 8, 13 ]
[ 8, 16 ]
O=C(Cc1cnc2ncnn2c1)N1CCCCC1
CC(=O)N1CCC[C@H]([N@H+](C)Cc2ccccc2)C1
C[NH2+]Cc1ccccc1
c1cnc2ncnn2c1
11.107574
c1coc(C[N@H+]2CCO[C@@H]3C[N@H+](C4CCOCC4)C[C@@H]3C2)c1
c1coc(C[N@H+]2CCO[C@@H]3C[N@H+](C4CCOCC4)C[C@@H]3C2)c1
[C][=C][O][C][Branch2][Ring1][#Branch2][C][N@H1+1][C][C][O][C@@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][O][C][Ring1][S][=C][Ring2][Ring1][=Branch1]
[C][=C][O][C][Branch2][Ring1][#Branch2][C][N@H1+1][C][C][O][C@@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C@@H1][Ring1][O][C][Ring1][S][=C][Ring2][Ring1][=Branch1]
5.88607
0
-1.243
0.107633
0.733658
11.107574
0.638447
[ 4, 11 ]
[ 4, 11 ]
C1CO[C@@H]2C[N@H+](C3CCOCC3)C[C@@H]2C[NH2+]1
c1coc(C[N@H+]2CCO[C@@H]3C[NH2+]C[C@@H]3C2)c1
Cc1ccco1
C1CCOCC1
10.040604
CCCCNC(=O)[C@@H]([NH3+])c1ccccc1
c1ccccc1
[C][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.913339
0.596189
0.8859
0.368377
0.692025
10.040604
0.505076
[ -1, -1 ]
[ 4, 8 ]
[NH3+][C@H](C=O)c1ccccc1
CCCCNC(=O)C[NH3+]
CCCCN
c1ccccc1
11.792106
O=C(Nc1cccc(C[S@](=O)Cc2ccccc2)c1)c1cc[nH]n1
O=C(Nc1cccc(C[S@](=O)Cc2ccccc2)c1)c1cc[nH]n1
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][=C][NH1][N][=Ring1][Branch1]
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][S@][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][=C][NH1][N][=Ring1][Branch1]
2.989786
0.574347
3.1109
0.640892
0.724453
11.792106
0.724013
[ 2, 8 ]
[ 1, 8 ]
Nc1cccc(C[S@](=O)Cc2ccccc2)c1
Cc1cccc(NC(=O)c2cc[nH]n2)c1
O=Cc1cc[nH]n1
O=[SH]Cc1ccccc1
10.957459
CCN1CC[NH+](CC(=O)N2N=C(c3cccc(OC)c3)C[C@H]2c2ccc(Cl)cc2)CC1
O=C(C[NH+]1CCNCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
[C][C][N][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=N]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.687111
0.375111
2.2467
0.535046
0.747608
10.957459
0.619682
[ 5, 11 ]
[ 8, 21 ]
COc1cccc(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1
CCN1CC[NH+](CC(=O)N2CCC(c3cccc(OC)c3)=N2)CC1
CCN1CC[NH+](CC=O)CC1
Clc1ccccc1
8.493195
CCOc1ccccc1/C=C/C(=O)c1ccc(N2CCOCC2)cc1
O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
1.986417
0.861024
3.818
0.727497
0.593296
8.493195
0.311649
[ 8, 16 ]
[ 10, 16 ]
O=Cc1ccc(N2CCOCC2)cc1
CCOc1ccccc1/C=C/C(=O)c1ccccc1
C=Cc1ccccc1OCC
C1COCCN1
6.7768
COCC(=O)N1CCOC[C@H]1c1csc(C)n1
c1nc([C@@H]2COCCN2)cs1
[C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1]
[C][=N][C][Branch1][=Branch2][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][S][Ring1][O]
3.183734
0.518933
0.99782
0.382085
0.809262
6.7768
0.0971
[ -1, -1 ]
[ 4, 10 ]
Cc1nc([C@@H]2COCCN2)cs1
COCC(=O)N1CCOCC1
COCC=O
Cc1nccs1
11.202641
CN(C(=O)CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)C1CC[NH+](C)CC1
O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)NC1CC[NH2+]CC1
[C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][#C][C][C][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][N][C][C][C][NH2+1][C][C][Ring1][=Branch1]
4.948572
0.014694
0.1684
0.280499
0.693816
11.202641
0.65033
[ 1, 10 ]
[ 3, 10 ]
CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1
CN(C(=O)CC[C@H]1CCC[NH2+]C1)C1CC[NH+](C)CC1
CN(C=O)C1CC[NH+](C)CC1
Cc1ccc2c(c1)OCCO2
9.732165
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(N)=O)[N@@H+]2C=Cc4ccccc4[C@H]32)c1
O=C1[C@H]2[C@H]3c4ccccc4C=C[N@H+]3C[C@H]2C(=O)N1c1ccccc1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N@@H1+1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][Ring1][#Branch2][=C][Ring2][Ring1][N]
[O][=C][C@H1][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@H1+1][Ring1][#Branch2][C][C@H1][Ring1][=N][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.600134
0.114247
0.88704
0.368517
0.749582
9.732165
0.466521
[ -1, -1 ]
[ 6, 14 ]
7.591638
Cc1nc(N)sc1C(=O)N1CCN(c2nc3ccccc3o2)CC1
O=C(c1cncs1)N1CCN(c2nc3ccccc3o2)CC1
[C][C][N][=C][Branch1][C][N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C]
[O][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C]
2.376075
0.749693
2.13732
0.521649
0.766764
7.591638
0.198955
[ 8, 12 ]
[ 6, 12 ]
O=CN1CCN(c2nc3ccccc3o2)CC1
Cc1nc(N)sc1C(=O)N1CCNCC1
Cc1csc(N)n1
c1ccc2ocnc2c1
8.174508
COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1
O=C(NCc1ccccc1)c1cnn(-c2nccc(-c3cccs3)n2)c1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][=Ring1][S][C][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][=Ring1][S]
2.293978
0.773149
3.63782
0.705429
0.529631
8.174508
0.271813
[ 9, 13 ]
[ 7, 13 ]
Cc1c(C=O)cnn1-c1nccc(-c2cccs2)n1
COc1ccc(CNC(=O)c2cn[nH]c2C)cc1
COc1ccc(CN)cc1
c1csc(-c2ccncn2)c1
6.932213
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(CCC#N)CC1
O=C(C1CC1)N1CCNCC1
[C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2]
[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][C][C][Ring1][=Branch1]
3.625084
0.392833
-0.93362
0.145525
0.662524
6.932213
0.116527
[ -1, -1 ]
[ 3, 9 ]
CC1(C)C[C@@H]1C(=O)N1CCN(CCC#N)CC1
CC1(C)[C@H](C(=O)[O-])[C@@H]1C=O
O=C[O-]
N#CCCN1CCNCC1
9.260239
Cc1ccc(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1
O=C(NC1CC1)c1cn(CC[C@H]2CCCCN2C(=O)c2ccccc2)nn1
[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][Ring1][O][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][N][Branch2][Ring1][#Branch1][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch1]
2.739221
0.645937
2.56372
0.573874
0.833931
9.260239
0.40753
[ 4, 17 ]
[ 6, 14 ]
O=C(NC1CC1)c1cn(CC[C@H]2CCCCN2)nn1
CC[C@H]1CCCCN1C(=O)c1ccc(C)cc1
Cc1ccc(C=O)cc1
O=C(NC1CC1)c1c[nH]nn1
10.63764
CN1CC(=O)N2CCN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@H]2C1=O
O=C1NCC(=O)N2CCN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@@H]12
[C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O]
[O][=C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1]
4.238638
0.217532
-1.861
0.031941
0.675194
10.63764
0.579705
[ -1, -1 ]
[ 8, 11 ]
7.558017
CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)N(C)c4ccccc4)nc(N)c23)CO1
O=C(CSc1ncc2c3c(sc2n1)COCC3)Nc1ccccc1
[C][C][C@@][Branch1][C][C][C][C][=C][Branch2][Ring2][=Branch1][S][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=Branch2][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.264339
0.495903
4.27
0.782857
0.482754
7.558017
0.194752
[ 10, 16 ]
[ 10, 16 ]
CN(C(=O)CS)c1ccccc1
CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)NC)nc(N)c23)CO1
CC[C@@]1(C)Cc2c(sc3ncnc(N)c23)CO1
c1ccccc1
11.583192
CN1CCc2cc([C@@H](CNC(=O)C3CCCCC3)[NH+]3CCCC3)ccc21
O=C(NC[C@H](c1ccc2c(c1)CCN2)[NH+]1CCCC1)C1CCCCC1
[C][N][C][C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][N][N][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1]
3.88669
0.318089
2.0952
0.516491
0.847681
11.583192
0.697899
[ 6, 8 ]
[ 6, 8 ]
O=C(NCC[NH+]1CCCC1)C1CCCCC1
C[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1
CN1CCc2ccccc21
NC(=O)C1CCCCC1
10.814581
Cc1cccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)c1
O=S1(=O)C[C@@H]2[C@@H](C1)[NH+]=C(SCc1ccccc1)N2c1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][S][C][=NH1+1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][=N]
[O][=S][=Branch1][C][=O][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][NH1+1][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.062276
0.267921
3.02282
0.630104
0.741162
10.814581
0.601823
[ 7, 17 ]
[ 7, 17 ]
O=S1(=O)C[C@@H]2[C@@H](C1)[NH+]=CN2c1cc(C(F)(F)F)ccc1Cl
Cc1cccc(CSC2=[NH+][C@@H]3CS(=O)(=O)C[C@H]3N2)c1
Cc1cccc(CS)c1
FC(F)(F)c1ccc(Cl)cc1
7.353226
COC(=O)COc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC
O=C1/C(=C/c2ccccc2)NC(=S)N1C1CCCCC1
[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=S][N][Ring1][=N][C][C][=C][Ring2][Ring1][Branch1][O][C]
[O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1]
2.600234
0.685647
2.9795
0.624798
0.399635
7.353226
0.169153
[ 5, 14 ]
[ 9, 14 ]
C=C1C(=O)N(C2CCCCC2)C(=S)N1C
COC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N2C)cc1OC
COC(=O)COc1ccccc1OC
C1CCCCC1
6.512906
CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nn12
O=C(NC(=S)NCc1ccc(-c2nn3cnnc3s2)cc1)c1ccccc1
[C][C][C][=N][N][=C][S][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=Branch1][=N][N][Ring2][Ring1][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.560571
0.69698
3.1279
0.642974
0.251515
6.512906
0.064113
[ 11, 18 ]
[ 7, 18 ]
O=C(NC(=S)NCc1ccccc1)c1ccccc1[N+](=O)[O-]
CCc1nnc2sc(-c3ccc(CNC(=S)NC=O)cc3)nn12
CCc1nnc2scnn12
O=[N+]([O-])c1ccccc1
8.195009
CCN(CC(=O)Nc1cccc(OC)c1)c1ncccc1F
O=C(CNc1ccccn1)Nc1ccccc1
[C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.103863
0.827468
2.6943
0.589868
0.891224
8.195009
0.274376
[ 6, 14 ]
[ 6, 14 ]
CCN(CC(N)=O)c1ncccc1F
CCNCC(=O)Nc1cccc(OC)c1
COc1ccccc1
Fc1cccnc1
9.436007
O=C1N(Cc2cccc(F)c2F)CCC[C@]1(O)C[NH2+]C1CCC1
O=C1C(C[NH2+]C2CCC2)CCCN1Cc1ccccc1
[O][=C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][C][C][C@][Ring1][#C][Branch1][C][O][C][NH2+1][C][C][C][C][Ring1][Ring2]
[O][=C][C][Branch1][=Branch2][C][NH2+1][C][C][C][C][Ring1][Ring2][C][C][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.767825
0.35205
0.9342
0.374293
0.846278
9.436007
0.429501
[ 2, 16 ]
[ 2, 16 ]
O=C1NCCC[C@]1(O)C[NH2+]C1CCC1
O=C1[C@@H](O)CCCN1Cc1cccc(F)c1F
Cc1cccc(F)c1F
C[NH2+]C1CCC1
10.713954
COC[C@H]1CC[N@@H+](Cc2cnc(NCc3ccccc3)nc2)C1
c1ccc(CNc2ncc(C[NH+]3CCCC3)cn2)cc1
[C][O][C][C@H1][C][C][N@@H1+1][Branch2][Ring1][=Branch1][C][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2]
4.020696
0.279801
1.1399
0.399487
0.804793
10.713954
0.589244
[ 6, 11 ]
[ 6, 12 ]
Cc1cnc(NCc2ccccc2)nc1
COC[C@H]1CC[N@@H+](Cc2cnc(N)nc2)C1
COC[C@H]1CC[NH2+]C1
Cc1ccccc1
9.246
Cc1nc(NC[C@H]2CC[C@H](C(N)=O)O2)c2c(C)csc2n1
c1nc(NC[C@H]2CCCO2)c2ccsc2n1
[C][C][=N][C][Branch1][P][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][=C][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2]
[C][=N][C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][S]
3.588826
0.403192
1.75294
0.474571
0.897898
9.246
0.40575
[ -1, -1 ]
[ 3, 9 ]
NC[C@H]1CC[C@H](C(N)=O)O1
Cc1nc(NC[C@H]2CCCO2)c2c(C)csc2n1
Cc1ncc2c(C)csc2n1
NC=O
6.031081
COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.925403
0.878456
3.5208
0.691096
0.775858
6.031081
0.003885
[ 10, 15 ]
[ 8, 15 ]
O=CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
COc1cc(OC)cc(C(=O)Nc2ccccc2)c1
COc1cccc(OC)c1
O=[SH](=O)N1CCCCCC1
8.189016
CN(C)S(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(Cl)c1
c1ccc(N2CC[NH2+]CC2)cc1
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N]
[C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N]
3.281247
0.491072
-0.0263
0.256652
0.853347
8.189016
0.273627
[ 5, 9 ]
[ 5, 9 ]
Clc1ccccc1N1CC[NH2+]CC1
CN(C)S(=O)(=O)c1cccc(Cl)c1
CN(C)[SH](=O)=O
C1C[NH2+]CCN1
8.2191
CC[C@@H](Sc1nnc(-c2ccncc2)n1CC)c1ccc(F)cc1F
c1ccc(CSc2nnc(-c3ccncc3)[nH]2)cc1
[C][C][C@@H1][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring1]
2.932322
0.590765
4.8816
0.857765
0.587668
8.2191
0.277387
[ 7, 16 ]
[ 7, 16 ]
CC[C@@H](Sc1nncn1CC)c1ccc(F)cc1F
CCCSc1nnc(-c2ccncc2)n1CC
c1ccncc1
Fc1cccc(F)c1
6.397762
CCOC(=O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)ccc1Cl
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C@@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O][=C][C][=C][Ring2][Ring1][=C][Cl]
[O][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@@H1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.0413
0.273914
4.6565
0.830195
0.385161
6.397762
0.04972
[ -1, -1 ]
[ 7, 19 ]
10.204542
O=C(N/N=C\c1cccc(O)c1)c1cc(-c2cccc(OCc3ccc(Cl)cc3)c2)n[nH]1
O=C(N/N=C\c1ccccc1)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1
[O][=C][Branch1][#C][N][/N][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2]
[O][=C][Branch1][N][N][/N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=N][NH1][Ring2][Ring1][Ring1]
2.320228
0.765649
4.7786
0.84515
0.280781
10.204542
0.525568
[ 4, 14 ]
[ 11, 19 ]
Clc1ccc(COc2cccc(-c3cc[nH]n3)c2)cc1
O=C(N/N=C\c1cccc(O)c1)c1cc(-c2ccccc2)n[nH]1
O=CN/N=C\c1cccc(O)c1
OCc1ccc(Cl)cc1
8.40684
CCOC(=O)[C@@H]1C(c2ccc(F)cc2)[C@H](C(=O)OCC)[C@@H](C)[NH2+][C@H]1C
c1ccc(C2CC[NH2+]CC2)cc1
[C][C][O][C][=Branch1][C][=O][C@@H1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][NH2+1][C@H1][Ring2][Ring1][Ring1][C]
[C][=C][C][=C][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N]
4.191534
0.23099
1.6219
0.458522
0.817911
8.40684
0.300855
[ -1, -1 ]
[ 4, 6 ]
11.307674
O=C1c2cccn2[C@@H]2C[N@H+](Cc3cccc(F)c3)C[C@H]2N1Cc1cccs1
O=C1c2cccn2[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2N1Cc1cccs1
[O][=C][C][=C][C][=C][N][Ring1][Branch1][C@@H1][C][N@H1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Ring1][=N][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][S][Ring1][Branch1]
[O][=C][C][=C][C][=C][N][Ring1][Branch1][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][S][Ring1][Branch1]
4.493458
0.144726
2.3531
0.548078
0.737649
11.307674
0.663459
[ 9, 20 ]
[ 9, 20 ]
O=C1c2cccn2[C@@H]2C[NH2+]C[C@H]2N1Cc1cccs1
O=C1N[C@@H]2C[N@@H+](Cc3cccc(F)c3)C[C@H]2n2cccc21
Cc1cccc(F)c1
Cc1cccs1
10.87048
COc1cccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCCC2)c1
O=C(Cc1ccccc1)NC[C@H](c1ccccc1)[NH+]1CCCC1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1]
3.557693
0.412088
2.4273
0.557166
0.782395
10.87048
0.60881
[ 6, 12 ]
[ 9, 19 ]
COc1cccc([C@@H](CN)[NH+]2CCCC2)c1
COc1cccc(CCNC(=O)Cc2ccc(Cl)cc2)c1
O=CCc1ccc(Cl)cc1
C1CC[NH2+]C1
6.066073
Cc1nn(CC(C)C)c(C)c1CCC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C
O=C(CCc1cn[nH]c1)OCC(=O)c1ccn(-c2nccs2)c1
[C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C]
[O][=C][Branch1][#Branch2][C][C][C][C][=N][NH1][C][=Ring1][Branch1][O][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2]
2.68979
0.66006
4.37868
0.796168
0.362954
6.066073
0.008259
[ 10, 18 ]
[ 10, 18 ]
CCC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C
Cc1nn(CC(C)C)c(C)c1CCC(=O)OCC=O
Cc1cc(C)n(CC(C)C)n1
Cc1ccc(C)n1-c1nccs1
6.980972
COc1cc(OC)cc(C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4)C3)CC2)c1
O=C(c1ccccc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1
[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Ring2]
2.580251
0.691357
2.0413
0.509889
0.715402
6.980972
0.122622
[ 10, 16 ]
[ 8, 16 ]
O=CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1
COc1cc(OC)cc(C(=O)N2CCN(C=O)CC2)c1
COc1cccc(OC)c1
O=C1CCCN1c1ccccc1
9.179126
COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(Cl)ccc2C)cc1
O=C(Nc1ccccc1)[C@H]1Sc2nncn2N[C@@H]1c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][S][C][=N][N][=C][N][Ring1][Branch1][N][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.227388
0.506461
3.95474
0.744244
0.653058
9.179126
0.397391
[ 5, 18 ]
[ 5, 15 ]
Cc1ccc(Cl)cc1NC(=O)[C@@H]1CNn2c(C)nnc2S1
COc1ccc([C@@H]2CSc3nnc(C)n3N2)cc1
COc1ccccc1
Cc1ccc(Cl)cc1NC=O
6.009547
O=C1c2ccccc2-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc21
O=C1c2ccccc2-c2nc3ccccc3nc21
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N][=C][Ring1][S][Ring2][Ring1][#Branch1]
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][P]
2.509033
0.711705
2.6576
0.585373
0.409378
6.009547
0.001193
[ -1, -1 ]
[ 12, 16 ]
7.492498
CCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
O=S(=O)(c1ccccc1)N1CCCCC1
[C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
1.982582
0.862119
3.3104
0.665327
0.754504
7.492498
0.186562
[ 6, 13 ]
[ 6, 13 ]
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1
CCCCNC(=O)C1CCN([SH](=O)=O)CC1
CCCCNC=O
Clc1ccc(Cl)cc1
6.938008
CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2C(=O)c1coc(C)n1
O=C(c1cocn1)N1CCC[C@]12CCOC2
[C][N][C][=Branch1][C][=O][C][C@@H1][O][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1]
[O][=C][Branch1][Branch2][C][=C][O][C][=N][Ring1][Branch1][N][C][C][C][C@][Ring1][Branch1][C][C][O][C][Ring1][Branch1]
4.617219
0.109366
1.66142
0.463362
0.907958
6.938008
0.117251
[ -1, -1 ]
[ 4, 15 ]
10.757298
Cc1cc(N2CCc3ccccc3C2)ncc1CCO
c1ccc(N2CCc3ccccc3C2)nc1
[C][C][=C][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][C][=C][Ring1][S][C][C][O]
[C][=C][C][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][S]
2.258943
0.783159
2.48752
0.564541
0.928823
10.757298
0.594662
[ -1, -1 ]
[ 3, 16 ]
Cc1ccncc1CCO
Cc1ccnc(N2CCc3ccccc3C2)c1
c1ccc2c(c1)CCNC2
CCO
6.903069
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1OC
O=C(CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2)Nc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][N][O][C]
[O][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.367574
0.752122
2.217
0.531409
0.677927
6.903069
0.112884
[ 8, 14 ]
[ 6, 14 ]
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N(C)CC=O)ccc21
COc1ccc(NC(=O)CN(C)[SH](=O)=O)cc1OC
COc1ccc(N)cc1OC
CN1C(=O)C(C)(C)c2ccccc21
9.529635
CCCN(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
O=C(CNS(=O)(=O)c1ccccc1)NCCc1ccccc1
[C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.96283
0.867763
2.89372
0.614292
0.713582
9.529635
0.441204
[ 3, 19 ]
[ 4, 19 ]
6.140109
CC(C)N1C(=O)[C@H](CCC(=O)[O-])NC1=S
O=C1CNC(=S)N1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][N][C][Ring1][O][=S]
[O][=C][C][N][C][=Branch1][C][=S][N][Ring1][=Branch1]
3.871779
0.322349
-0.9898
0.138644
0.626652
6.140109
0.017514
[ -1, -1 ]
[ 2, 6 ]
6.210542
Cn1ncc(NC(=O)Cn2cc(-c3ncccc3C(=O)N3CCCC3)cn2)n1
O=C(Cn1cc(-c2ncccc2C(=O)N2CCCC2)cn1)Nc1cn[nH]n1
[C][N][N][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][C][=N][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][S][C][N][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][C][N][C][C][=N][NH1][N][=Ring1][Branch1]
2.704664
0.65581
0.9483
0.37602
0.705442
6.210542
0.026318
[ 5, 17 ]
[ 7, 17 ]
Cn1cc(-c2ncccc2C(=O)N2CCCC2)cn1
Cn1ncc(NC(=O)Cn2cc(-c3ccccn3)cn2)n1
Cn1ncc(NC=O)n1
O=CN1CCCC1
9.342978
CC(C)(C(=O)Nc1cccc(C[N@H+]2CCC[C@H]2C(N)=O)c1)c1ccccc1
O=C(Cc1ccccc1)Nc1cccc(C[NH+]2CCCC2)c1
[C][C][Branch1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][N@H1+1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N]
3.96148
0.29672
1.6355
0.460187
0.726813
9.342978
0.417872
[ 5, 10 ]
[ 2, 11 ]
NC(=O)[C@@H]1CCC[N@@H+]1Cc1cccc(NC=O)c1
Cc1cccc(NC(=O)C(C)(C)c2ccccc2)c1
CC(C)c1ccccc1
NC(=O)[C@@H]1CCC[NH2+]1
6.34134
Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)s1
c1csc(-c2noc(C3CCNCC3)n2)c1
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring1][#C][S][Ring2][Ring1][Ring2]
[C][=C][S][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][S]
2.486767
0.718066
2.24552
0.534902
0.863936
6.34134
0.042667
[ -1, -1 ]
[ 4, 12 ]
CS(=O)(=O)N1CCC(c2ncno2)CC1
Cc1ccc(-c2noc(C3CCNCC3)n2)s1
Cc1cccs1
C[SH](=O)=O
7.56053
COc1ccc(C(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
O=C(CC(=O)c1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.798164
0.91481
3.0591
0.634548
0.353912
7.56053
0.195066
[ -1, -1 ]
[ 7, 14 ]
CC(=O)c1ccc([N+](=O)[O-])cc1
COc1ccc(C(=O)CC(=O)c2ccccc2)cc1
COc1ccc(C=O)cc1
O=[NH+][O-]
7.246192
Cc1ccc(-c2noc([C@H]3CCN(S(=O)(=O)c4cnn(C)c4C)C3)n2)cc1
O=S(=O)(c1cn[nH]c1)N1CC[C@H](c2nc(-c3ccccc3)no2)C1
[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][O][C][Branch2][Ring1][=N][C@H1][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][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][S]
2.891866
0.602324
2.26514
0.537305
0.681565
7.246192
0.155774
[ 4, 15 ]
[ 8, 15 ]
Cc1c(S(=O)(=O)N2CCCC2)cnn1C
Cc1ccc(-c2noc([C@H]3CCN([SH](=O)=O)C3)n2)cc1
Cc1ccc(-c2ncon2)cc1
Cc1ccnn1C
6.20434
COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(C)cc4)oc3C)c2C)c(OC)c1
O=C(NCc1ccccc1)c1cn(Cc2coc(-c3ccccc3)n2)nn1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][C][=Ring2][Ring1][Ring1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch2][Ring1][Ring1][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][=N][Ring1][P]
2.451886
0.728033
3.85386
0.731889
0.42489
6.20434
0.025543
[ 9, 14 ]
[ 6, 14 ]
Cc1ccc(-c2nc(Cn3nnc(C(N)=O)c3C)c(C)o2)cc1
COc1ccc(CNC(=O)c2nnn(C)c2C)c(OC)c1
COc1ccc(C)c(OC)c1
Cc1ccc(-c2ncc(C)o2)cc1
6.80086
O=C([O-])c1c([N+](=O)[O-])ncn1Cc1ccccc1
c1ccc(Cn2ccnc2)cc1
[O][=C][Branch1][C][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N]
2.664497
0.667287
0.2031
0.284749
0.566231
6.80086
0.100108
[ -1, -1 ]
[ 4, 11 ]
O=C([O-])c1cncn1Cc1ccccc1
Cn1cnc([N+](=O)[O-])c1C(=O)[O-]
O=[NH+][O-]
c1ccccc1
10.448092
O=C(N[C@H](CCn1cncn1)c1ccccc1)c1nc(O)nc2ccccc12
O=C(N[C@H](CCn1cncn1)c1ccccc1)c1ncnc2ccccc12
[O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
[O][=C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
3.004814
0.570053
2.4883
0.564637
0.537066
10.448092
0.556012
[ 10, 16 ]
[ 3, 16 ]
O=C(NCc1ccccc1)c1nc(O)nc2ccccc12
O=CN[C@H](CCn1cncn1)c1ccccc1
CCn1cncn1
Oc1ncc2ccccc2n1
11.073269
Cc1cn[nH]c1[C@H]1COCC[N@H+]1Cc1[nH]cnc1C
c1cc([C@H]2COCC[N@H+]2Cc2cnc[nH]2)[nH]n1
[C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][O][C][C][N@H1+1][Ring1][=Branch1][C][C][NH1][C][=N][C][=Ring1][Branch1][C]
[C][C][=C][Branch1][P][C@H1][C][O][C][C][N@H1+1][Ring1][=Branch1][C][C][=C][N][=C][NH1][Ring1][Branch1][NH1][N][=Ring1][P]
5.141178
0
-0.09396
0.248366
0.723547
11.073269
0.634159
[ 5, 12 ]
[ 5, 11 ]
Cc1nc[nH]c1C[NH+]1CCOCC1
Cc1cn[nH]c1[C@H]1COCC[NH2+]1
Cc1cn[nH]c1
Cc1nc[nH]c1C
6.874972
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccncc2)CC1
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccncc2)CC1
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
2.978317
0.577624
2.8065
0.60361
0.705549
6.874972
0.109372
[ 1, 19 ]
[ 1, 19 ]
O=CN1CC[NH+](Cc2ccncc2)CC1
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH2+]CC1
Nc1ccc(Oc2ccccc2)cc1
Cc1ccncc1
10.706471
O=C([O-])[C@@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccccc2)C1
O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1
[O][=C][Branch1][C][O-1][C@@H1][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]
4.126083
0.249691
0.2353
0.288693
0.805851
10.706471
0.588309
[ 5, 17 ]
[ 2, 5 ]
O=C(Nc1ccc(F)cc1)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1
O=C([O-])[C@@H]1CCC[N@H+](Cc2ccccc2)C1
O=C[O-]
O=CNc1ccc(F)cc1
9.053024
COc1cc(C[NH2+]C2CCC2)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1
c1cc(OCCC[NH+]2CCCCCCC2)ccc1C[NH2+]C1CCC1
[C][O][C][=C][C][Branch1][=Branch2][C][NH2+1][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][N][O][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2]
[C][=C][C][Branch1][#C][O][C][C][C][NH1+1][C][C][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][C][NH2+1][C][C][C][C][Ring1][Ring2]
4.461154
0.153956
0.8998
0.37008
0.598407
9.053024
0.381628
[ 4, 17 ]
[ 4, 17 ]
COc1ccccc1OC[C@@H](O)C[NH+]1CCCCCCC1
COc1cc(C[NH2+]C2CCC2)ccc1OCCO
C[NH2+]C1CCC1
C[NH+]1CCCCCCC1
8.732342
O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)N1C[C@H]2CC[C@@H]1C2
O=C(Nc1ccccc1)N1C[C@H]2CC[C@@H]1C2
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
3.792472
0.345008
3.3735
0.673055
0.662418
8.732342
0.341543
[ -1, -1 ]
[ 8, 12 ]
O=C(Nc1ccc(Br)cc1)N1C[C@H]2CC[C@@H]1C2
O=CNc1ccc(Br)c([N+](=O)[O-])c1
O=[NH+][O-]
C1C[C@@H]2C[C@H]1CN2
8.600748
CCOc1ccc(C(=O)N[C@@H](C)C(C)C)cc1Cl
c1ccccc1
[C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][Cl]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.225136
0.792818
3.513
0.690141
0.88828
8.600748
0.325093
[ -1, -1 ]
[ 6, 9 ]
CC(C)[C@H](C)NC=O
CCOc1ccc(C(N)=O)cc1Cl
CCOc1ccccc1Cl
CCC(C)C
6.972084
COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cscn2)o1
O=S(=O)(NCc1cscn1)c1ccco1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][O][Ring1][S]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1]
2.655853
0.669756
1.3434
0.424411
0.773369
6.972084
0.12151
[ -1, -1 ]
[ 7, 12 ]
CN(Cc1cscn1)[SH](=O)=O
CNS(=O)(=O)c1ccc(C(=O)OC)o1
COC(=O)c1ccco1
Cc1cscn1
7.142968
Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)N(C)C(=O)CO2
O=C1COc2ccc(-c3csc(NC(=O)c4ccco4)n3)cc2N1
[C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2]
[O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1]
2.484579
0.718692
3.31902
0.666382
0.765512
7.142968
0.142871
[ 4, 13 ]
[ 4, 13 ]
Cc1sc(N)nc1-c1ccc2c(c1)N(C)C(=O)CO2
Cc1cnc(NC(=O)c2ccco2)s1
O=Cc1ccco1
CN1C(=O)COc2ccccc21
8.874021
COc1ccc(OCc2nc(C(=O)N3CCC[C@H](C(C)(C)O)C3)co2)cc1
O=C(c1coc(COc2ccccc2)n1)N1CCCCC1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch2][=C][O][Ring1][P][C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][C][=C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1]
2.851676
0.613807
2.8853
0.613261
0.836841
8.874021
0.359253
[ 7, 12 ]
[ 6, 12 ]
Cc1nc(C(=O)N2CCC[C@H](C(C)(C)O)C2)co1
COc1ccc(OCc2nc(C=O)co2)cc1
COc1ccc(O)cc1
CC(C)(O)[C@H]1CCCNC1
6.365973
CC(C)(C)c1ccc(-c2nc3cc(C(=O)[O-])ccc3o2)cc1
c1ccc(-c2nc3ccccc3o2)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][Ring1][N][C][=C][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]
2.424101
0.735971
3.1558
0.646391
0.727868
6.365973
0.045747
[ -1, -1 ]
[ 7, 12 ]
O=C([O-])c1ccc2ocnc2c1
CC(C)(C)c1ccc(-c2nc3ccccc3o2)cc1
CC(C)(C)c1ccccc1
O=C[O-]
10.669339
CNC(=O)[C@@H](C)[N@H+]1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
c1ccc2c(-c3ccc4c(c3)C[NH2+]CCO4)csc2c1
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N@H1+1][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch1]
[C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][O][Ring1][Branch2][=C][S][C][Ring1][S][=C][Ring2][Ring1][Ring2]
4.222518
0.222138
2.1857
0.527575
0.649714
10.669339
0.583667
[ 5, 14 ]
[ 5, 14 ]
Oc1cc(-c2csc3ccccc23)cc2c1OCC[NH2+]C2
CNC(=O)[C@@H](C)[N@H+]1CCOc2c(O)cccc2C1
CCC(=O)NC
c1ccc2sccc2c1
8.331827
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Br)c(Cl)c1
O=C(Nc1ccccc1)Nc1ccccc1
[O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.900262
0.885639
4.6547
0.829975
0.608768
8.331827
0.291478
[ -1, -1 ]
[ 7, 12 ]
O=C(Nc1ccccc1)Nc1ccc(Br)c(Cl)c1
NC(=O)Nc1cccc([N+](=O)[O-])c1
O=[NH+][O-]
Clc1ccccc1Br
9.263009
COC(=O)Nc1c(-c2ccccc2)nc2c(C)cccn12
c1ccc(-c2cn3ccccc3n2)cc1
[C][O][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][S][Ring1][#Branch1]
[C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C]
2.11782
0.82348
3.48802
0.687081
0.781949
9.263009
0.407876
[ -1, -1 ]
[ 4, 6 ]
Cc1cccn2cc(-c3ccccc3)nc12
COC(=O)Nc1cnc2c(C)cccn12
COC(N)=O
c1ccccc1
9.798046
NC(=O)CSC1=[NH+]c2ccccc2C2=[NH+][C@@H](CCC(=O)N3CCN(c4ccccc4)CC3)C(=O)N12
O=C(CC[C@@H]1[NH+]=C2c3ccccc3[NH+]=CN2C1=O)N1CCN(c2ccccc2)CC1
[N][C][=Branch1][C][=O][C][S][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C@@H1][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch1][C][C][C@@H1][NH1+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][N][Ring1][#Branch2][C][Ring1][=N][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
4.135263
0.247068
-1.8462
0.033754
0.43832
9.798046
0.474756
[ 15, 23 ]
[ 4, 15 ]
O=C(CC[C@@H]1[NH+]=C2c3ccccc3[NH+]=CN2C1=O)N1CCN(c2ccccc2)CC1
NC(=O)CSC1=[NH+]c2ccccc2C2=[NH+]CC(=O)N12
NC(=O)CS
CCC(=O)N1CCN(c2ccccc2)CC1
10.57821
O=C(COc1ccccc1)Nc1ccccc1C(=O)NCCCn1ccnc1
O=C(COc1ccccc1)Nc1ccccc1C(=O)NCCCn1ccnc1
[O][=C][Branch1][O][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][N][C][=C][N][=C][Ring1][Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1]
1.967687
0.866375
2.7207
0.593101
0.560838
10.57821
0.572276
[ 2, 16 ]
[ 9, 18 ]
Nc1ccccc1C(=O)NCCCn1ccnc1
O=Cc1ccccc1NC(=O)COc1ccccc1
O=CCOc1ccccc1
NCCCn1ccnc1
6.750023
C[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
[C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
2.172293
0.807916
4.3381
0.791198
0.483602
6.750023
0.093753
[ 4, 11 ]
[ 2, 11 ]
O=Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
C[C@@H](NC(=O)c1ccc(NC=O)cc1)c1ccccc1
C[C@@H](N)c1ccccc1
O=[N+]([O-])c1ccccc1
9.58181
C[C@@H]1CN2C(=[NH+][C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)S1
c1ccc([C@H]2[NH+]=C3SCCN3[C@@H]2c2cccn2-c2ccncc2)nc1
[C][C@@H1][C][N][C][=Branch2][Ring1][#C][=NH1+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][N][C@H1][NH1+1][=C][S][C][C][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2]
4.567704
0.123513
1.9372
0.497139
0.773577
9.58181
0.447726
[ 6, 13 ]
[ 6, 13 ]
7.503506
Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1
O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
3.005939
0.569732
4.82632
0.850994
0.736966
7.503506
0.187938
[ 10, 14 ]
[ 7, 14 ]
C[C@H]1CC[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@H]2C1
Cc1ccc(Cl)cc1NC(=O)c1ccccc1
Cc1ccc(Cl)cc1
C[C@H]1CC[C@H]2C(=O)NC(=O)[C@H]2C1
7.724562
CCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl
O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch2][Cl]
[O][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][=C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.318374
0.766179
2.7416
0.595661
0.502155
7.724562
0.21557
[ 8, 14 ]
[ 7, 19 ]
NC(=O)COC(=O)c1cccc(N2C(=O)C=CC2=O)c1
CCOC(=O)c1cc(NC(=O)COC(=O)c2ccccc2)ccc1Cl
CCOC(=O)c1ccccc1Cl
O=C1C=CC(=O)N1
10.498257
COc1ccc(N/C=C/C(=O)c2cccc3ccccc23)c(OC)c1
O=C(/C=C/Nc1ccccc1)c1cccc2ccccc12
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][N][/C][=C][/N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
2.085038
0.832846
4.6655
0.831297
0.526096
10.498257
0.562282
[ -1, -1 ]
[ 5, 10 ]
N/C=C/C(=O)c1cccc2ccccc12
COc1ccc(N/C=C/C=O)c(OC)c1
COc1cccc(OC)c1
c1ccc2ccccc2c1
10.426251
COC(=O)c1sc(NC(=O)c2ccccc2Cl)c(C(=O)OC(C)C)c1C
O=C(Nc1cccs1)c1ccccc1
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Ring2][Ring1][Branch1][C]
[O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.112249
0.825072
4.31402
0.788249
0.762424
10.426251
0.553281
[ 6, 17 ]
[ 6, 17 ]
COC(=O)c1scc(C(=O)OC(C)C)c1C
COC(=O)c1sc(NC(=O)c2ccccc2Cl)cc1C
NC(=O)c1ccccc1Cl
CC(C)OC=O
10.839013
O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2)N1CC[NH+](Cc2ccccc2)CC1
O=C(c1cc2n(n1)CC[C@@H](c1ccccc1)N2)N1CC[NH+](Cc2ccccc2)CC1
[O][=C][Branch2][Ring2][Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
[O][=C][Branch2][Ring1][#Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
4.444036
0.158847
3.2234
0.654671
0.554981
10.839013
0.604877
[ 1, 25 ]
[ 1, 13 ]
Fc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1
O=C(c1cc2n(n1)[C@H](C(F)(F)F)CCN2)N1CC[NH+](Cc2ccccc2)CC1
O=CN1CC[NH+](Cc2ccccc2)CC1
Fc1ccccc1
6.439214
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccco2)n2nnnc2N1
O=C(C1=CNc2nnnn2[C@H]1c1ccco1)c1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Branch1][C][=C][N][C][=N][N][=N][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.391444
0.459588
1.5996
0.45579
0.518534
6.439214
0.054902
[ -1, -1 ]
[ 5, 16 ]
COC(=O)C1=C[C@H](c2ccco2)n2nnnc2N1
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)Cn2nnnc2N1
COc1ccc(C=O)cc1
c1ccoc1
10.713948
O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1
O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCC[NH+]1CCCCCC1
[O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][=Branch1][C][=O][N][C][C][N@H1+1][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][=Branch1][C][=O][N][C][C][N@H1+1][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][C][C][C][NH1+1][C][C][C][C][C][C][Ring1][#Branch1]
5.036599
0
-0.7175
0.171995
0.413224
10.713948
0.589244
[ 2, 23 ]
[ 1, 9 ]
C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1
O=C(C[C@@H]1[NH2+]CCNC1=O)NCCCC[NH+]1CCCCCC1
O=CNCCCC[NH+]1CCCCCC1
c1ccc2c(c1)CCC2
7.477707
CCOc1ccc(N2C(=O)/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)[NH+]=C2S)cc1
O=C1[NH+]=CN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1+1][=C][Ring2][Ring1][Branch1][S][C][=C][Ring2][Ring1][N]
[O][=C][NH1+1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=N][=C][\C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.132029
0.533706
1.9048
0.493171
0.325372
7.477707
0.184713
[ 6, 16 ]
[ 6, 10 ]
O=C1NC(S)=[NH+]C(=O)/C1=C/c1cccn1-c1ccc(O)cc1
CCOc1ccc(N2C(=O)CC(=O)[NH+]=C2S)cc1
CCOc1ccccc1
Cc1cccn1-c1ccc(O)cc1
9.208563
O=C(CCc1ccncc1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1
O=C(CCc1ccncc1)N1CC[NH+](Cc2ccccn2)CC1
[O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=C]
[O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N]
3.366777
0.466635
0.9899
0.381115
0.878929
9.208563
0.40107
[ 9, 13 ]
[ 9, 13 ]
Clc1ccc(C[NH+]2CCNCC2)nc1
O=C(CCc1ccncc1)N1CC[NH2+]CC1
O=CCCc1ccncc1
Cc1ccc(Cl)cn1
9.954836
CCOc1ccc(CC(=O)NCC2CCN(c3cc[nH+]c(C)c3)CC2)cc1
O=C(Cc1ccccc1)NCC1CCN(c2cc[nH+]cc2)CC1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=NH1+1][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=NH1+1][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.859841
0.611474
2.78312
0.600746
0.817583
9.954836
0.494355
[ 7, 15 ]
[ 7, 15 ]
Cc1cc(N2CCC(CNC=O)CC2)cc[nH+]1
CCOc1ccc(CC(=O)NCC2CCNCC2)cc1
CCOc1ccc(C)cc1
Cc1cccc[nH+]1
11.144865
O=C(Cc1ccc(O)c(Cl)c1)N1CCC[C@@]2(CCc3c[nH]nc32)C1
O=C(Cc1ccccc1)N1CCC[C@@]2(CCc3c[nH]nc32)C1
[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C@@][Branch1][N][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][Branch2][C][Ring1][=N]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][N][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][Branch2][C][Ring1][=N]
3.899046
0.314558
2.8178
0.604994
0.878951
11.144865
0.643108
[ -1, -1 ]
[ 2, 10 ]
CC(=O)N1CCC[C@@]2(CCc3c[nH]nc32)C1
O=CCc1ccc(O)c(Cl)c1
Oc1ccccc1Cl
c1[nH]nc2c1CC[C@@]21CCCNC1
6.576439
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(F)cc2)CC1
O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
2.28543
0.775591
4.0214
0.752409
0.669482
6.576439
0.072055
[ 10, 17 ]
[ 10, 17 ]
CN(C(=O)C1CCN([SH](=O)=O)CC1)c1ccc(F)cc1
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCCCC1
COc1ccc(C(C)C)cc1
CN(C=O)c1ccc(F)cc1
10.631716
COc1ccc(OC)c([C@H]2CCN(c3ncnc4c3CC[NH2+]CC4)C2)c1
c1ccc([C@H]2CCN(c3ncnc4c3CC[NH2+]CC4)C2)cc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][#Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][#Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
3.712459
0.367869
1.1497
0.400687
0.891367
10.631716
0.578965
[ -1, -1 ]
[ 8, 12 ]
c1nc2c(c(N3CCCC3)n1)CC[NH2+]CC2
COc1ccc(OC)c([C@H]2CCNC2)c1
COc1ccc(OC)cc1
c1ncc2c(n1)CC[NH2+]CC2
6.959452
O=C(c1cccc(Cl)c1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1
O=C(c1ccccc1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1
[O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2]
1.910361
0.882754
3.541
0.69357
0.775462
6.959452
0.119932
[ 1, 14 ]
[ 8, 14 ]
O=C(C1CCNCC1)N1CCN(c2ccccc2)CC1
O=CC1CCN(C(=O)c2cccc(Cl)c2)CC1
O=Cc1cccc(Cl)c1
c1ccc(N2CCNCC2)cc1
9.995752
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccc(C(F)(F)F)c1
O=C(Nc1ccccc1)c1cccc(S(=O)(=O)NCc2ccco2)c1
[C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][S]
2.168004
0.809142
4.33762
0.791139
0.599445
9.995752
0.499469
[ 4, 19 ]
[ 4, 19 ]
Cc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(N)=O
O=[SH](=O)NCc1ccco1
FC(F)(F)c1ccccc1
6.544363
Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=C][=C][/C][=C][C][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring1][P][C][Ring2][Ring1][#Branch2][=O]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
2.322887
0.764889
4.14862
0.767991
0.257085
6.544363
0.068045
[ 13, 18 ]
[ 13, 20 ]
Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1
Cc1ccccc1N1C(=O)CC(=O)NC1=O
O=[N+]([O-])c1ccccc1
9.732342
Cc1nnsc1CN(C)C(=O)C[N@@H+]1CCOc2ccccc2C1
O=C(C[N@@H+]1CCOc2ccccc2C1)NCc1cnns1
[C][C][N][=N][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N@@H1+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O]
[O][=C][Branch1][P][C][N@@H1+1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][N][C][C][=C][N][=N][S][Ring1][Branch1]
4.167702
0.2378
0.28242
0.294464
0.873276
9.732342
0.466543
[ 5, 11 ]
[ 5, 11 ]
CN(C)C(=O)C[N@@H+]1CCOc2ccccc2C1
CC(=O)N(C)Cc1snnc1C
Cc1csnn1
c1ccc2c(c1)C[NH2+]CCO2
8.877049
Cc1ccccc1OC[C@]1(O)COCC[N@@H+](CC2(O)CCN(c3ccccc3C)CC2)C1
c1ccc(OCC2COCC[N@@H+](CC3CCN(c4ccccc4)CC3)C2)cc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@][Branch1][C][O][C][O][C][C][N@@H1+1][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][C][O][C][C][N@@H1+1][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N]
4.124958
0.250012
1.35994
0.426437
0.631856
8.877049
0.359631
[ 6, 21 ]
[ 8, 15 ]
Cc1ccccc1N1CCC(O)(C[N@@H+]2CCOC[C@@H](O)C2)CC1
Cc1ccccc1OC[C@@]1(O)C[NH2+]CCOC1
COc1ccccc1C
Cc1ccccc1N1CCC(C)(O)CC1
8.096635
COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)cc1Cl
S=C1N[C@@H](c2ccccn2)[C@H](c2ccc[nH]2)N1c1ccccc1
[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=S][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Ring1][N][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch2][Cl]
[S][=C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.541014
0.416853
4.2758
0.783567
0.435201
8.096635
0.262079
[ 8, 13 ]
[ 8, 13 ]
Cn1cccc1[C@@H]1NC(=S)N[C@H]1c1ccccn1
COCCOc1ccc(N2C(=S)NC[C@@H]2c2cccn2C)cc1Cl
COCCOc1ccccc1Cl
c1ccncc1
9.652143
COc1ccccc1CC[NH2+]Cc1ccccc1Br
c1ccc(CC[NH2+]Cc2ccccc2)cc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
[C][=C][C][=C][Branch1][=N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
2.820052
0.622842
2.7638
0.59838
0.813638
9.652143
0.456518
[ -1, -1 ]
[ 7, 11 ]
CC[NH2+]Cc1ccccc1Br
C[NH2+]CCc1ccccc1OC
COc1ccccc1
Brc1ccccc1
7.898178
COCCN(CC1CC[NH+](Cc2ccccc2OC)CC1)C(=O)[C@H]1CCOC1
O=C(NCC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCOC1
[C][O][C][C][N][Branch2][Ring1][#Branch1][C][C][C][C][NH1+1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C@H1][C][C][O][C][Ring1][Branch1]
3.882644
0.319245
1.0016
0.382548
0.682514
7.898178
0.237272
[ 9, 20 ]
[ 9, 20 ]
COCCN(CC1CC[NH2+]CC1)C(=O)[C@H]1CCOC1
COCCNCC1CC[NH+](Cc2ccccc2OC)CC1
COc1ccccc1C
O=C[C@H]1CCOC1
11.673972
Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@H+](Cc3ccc(OCCCn4cccn4)cc3)C2)c1
c1ccc(OCC2CCC[N@H+](Cc3ccc(OCCCn4cccn4)cc3)C2)cc1
[C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][Branch2][O][C][C@][Branch1][C][O][C][C][C][N@H1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][S]
[C][=C][C][=C][Branch2][Ring2][Branch1][O][C][C][C][C][C][N@H1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=C]
4.026536
0.278133
3.30282
0.664398
0.446235
11.673972
0.709246
[ 6, 19 ]
[ 7, 14 ]
C[C@]1(O)CCC[N@H+](Cc2ccc(OCCCn3cccn3)cc2)C1
Cc1ccc(Cl)c(OC[C@]2(O)CCC[NH2+]C2)c1
Cc1ccc(Cl)c(O)c1
Cc1ccc(OCCCn2cccn2)cc1
10.617002
CNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
C(=C1\CCc2cc3ccccc3nc21)\c1cccs1
[C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][C]
[C][=Branch2][Ring1][Ring2][=C][\C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][\C][=C][C][=C][S][Ring1][Branch1]
3.049363
0.557325
3.784
0.723332
0.608026
10.617002
0.577125
[ 6, 22 ]
[ 9, 22 ]
O=Cc1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
CNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCC2
CNC(=O)NC(=O)[C@H](C)O
Cc1cccs1
10.180507
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1
[O][=C][Branch2][Ring1][S][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][=N][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.834803
0.904342
3.8473
0.731085
0.592249
10.180507
0.522563
[ 1, 13 ]
[ 2, 13 ]
O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1
O=C(CN(Cc1ccccc1)[SH](=O)=O)NCc1ccccc1
CC(=O)NCc1ccccc1
Clc1ccccc1
8.895132
CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1nc(-c2ccncc2)cs1
O=C(Nc1nc(-c2ccncc2)cs1)[C@H]1CCCCN1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C@H1][C][C][C][C][N][Ring1][=Branch1]
2.707206
0.655084
1.9577
0.49965
0.89285
8.895132
0.361892
[ 9, 15 ]
[ 3, 11 ]
O=C(Nc1nc(-c2ccncc2)cs1)[C@H]1CCCCN1
CS(=O)(=O)N1CCCC[C@@H]1C=O
C[SH](=O)=O
Nc1nc(-c2ccncc2)cs1
10.92152
CC(C)[C@@H](C(=O)NC[C@@](C)(O)c1cnn(C)c1)[NH+]1CCCCC1
O=C(C[NH+]1CCCCC1)NCCc1cn[nH]c1
[C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1]
4.750811
0.071197
-0.1628
0.239934
0.681031
10.92152
0.61519
[ 7, 16 ]
[ 6, 16 ]
CC(C)[C@@H](C(N)=O)[NH+]1CCCCC1
CC(C)CC(=O)NC[C@@](C)(O)c1cnn(C)c1
Cn1cc(C(C)(C)O)cn1
C1CC[NH2+]CC1
10.917743
O=C(C[NH+]1CCOCC1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(Cl)cc1
O=C(C[NH+]1CCOCC1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccccc1
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][C@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.124794
0.250059
2.1051
0.517703
0.841951
10.917743
0.614718
[ 8, 21 ]
[ 8, 21 ]
Clc1ccc([C@H]2NN=C3c4ccccc4CC[C@H]32)cc1
O=C(C[NH+]1CCOCC1)N1C[C@@H]2CCc3ccccc3C2=N1
O=CC[NH+]1CCOCC1
Clc1ccccc1
9.706297
CCOc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O
O=C1/C(=C\c2ccccc2)SC(=S)N1c1ccccc1
[C][C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/S][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][Branch1][O]
[O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.231186
0.79109
4.8501
0.853907
0.595971
9.706297
0.463287
[ 5, 11 ]
[ 5, 11 ]
C=C1SC(=S)N(c2cccc(Cl)c2)C1=O
CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1O
CCOc1ccccc1O
Clc1ccccc1
10.33863
CC[C@H](C)[C@@H](NC(=O)c1cccc(-n2nnnc2C)c1)c1nc2ccccc2[nH]1
O=C(NCc1nc2ccccc2[nH]1)c1cccc(-n2cnnn2)c1
[C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][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][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O]
3.137227
0.532221
3.36422
0.671918
0.526444
10.33863
0.542329
[ 7, 19 ]
[ 7, 19 ]
CC[C@H](C)[C@@H](NC=O)c1nc2ccccc2[nH]1
CC[C@H](C)CNC(=O)c1cccc(-n2nnnc2C)c1
Cc1nnnn1-c1ccccc1
c1ccc2[nH]cnc2c1
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