DockingScore
float64 6
12.7
| smiles
stringlengths 14
109
| scaffold_smiles
stringlengths 6
93
| selfies
stringlengths 63
374
| scaffold_selfies
stringlengths 26
343
| sa
float64 1.31
7.14
| norm_sa
float64 0
1
| sol
float64 -3.09
5.57
| norm_sol
float64 0
0.94
| qed
float64 0.14
0.95
| dock
float64 6
12.7
| norm_dock
float64 0
0.84
|
|---|---|---|---|---|---|---|---|---|---|---|---|
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
|
12.702969
|
O=c1[nH]c(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)nc2ccccc12
|
O=c1[nH]c(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)nc2ccccc12
|
[O][=C][NH1][C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]
|
[O][=C][NH1][C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][S][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]
| 4.008148
| 0.283386
| 2.7152
| 0.592427
| 0.579327
| 12.702969
| 0.837871
|
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
|
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
|
8.37973
|
O=C(COc1ccccc1F)Nc1ccc2c(=O)c3ccccc3oc2c1
|
O=C(COc1ccccc1)Nc1ccc2c(=O)c3ccccc3oc2c1
|
[O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=C][Ring1][#C]
| 1.959436
| 0.868733
| 4.1028
| 0.762379
| 0.554372
| 8.37973
| 0.297466
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
10.938396
|
COc1cc(-c2c3oc4c(O)c(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)ccc1O
|
O=c1[nH][nH]c2nc3c(oc4ccccc43)c(-c3ccccc3)c12
|
[C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][Ring1][O][=N][C][=C][Ring1][#C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][N][O]
|
[O][=C][NH1][NH1][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1]
| 3.188174
| 0.517665
| 3.9973
| 0.749457
| 0.323584
| 10.938396
| 0.617299
|
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
|
8.174508
|
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
|
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
|
9.909176
|
Cc1c/c(=[NH+]/C[C@H]2CC[N@H+](C(C)(C)C)C2)cc[nH]1
|
c1cc(=[NH+]C[C@H]2CC[NH2+]C2)cc[nH]1
|
[C][C][=C][/C][=Branch2][Ring1][Ring2][=NH1+1][/C][C@H1][C][C][N@H1+1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][NH1][Ring1][P]
|
[C][=C][C][=Branch1][#Branch2][=NH1+1][C][C@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][NH1][Ring1][=N]
| 5.795549
| 0
| -0.99228
| 0.138341
| 0.601616
| 9.909176
| 0.488647
|
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
|
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
|
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
|
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
|
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
|
7.353226
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
10.208554
|
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CONC4=O)[C@H]3C[C@@H]12
|
C=C1CCCC2C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CONC4=O)[C@H]3C[C@@H]12
|
[C][=C][C][C][C][C@@][Branch1][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][NH2+1][C@H1][C][O][N][C][Ring1][Branch1][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
|
[C][=C][C][C][C][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][NH2+1][C@H1][C][O][N][C][Ring1][Branch1][=O][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C]
| 5.451464
| 0
| 0.294
| 0.295882
| 0.573898
| 10.208554
| 0.526069
|
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
|
10.301453
|
O=C(Nc1ccccc1C(=O)n1cnc2ccccc21)c1ccc[nH]c1=O
|
O=C(Nc1ccccc1C(=O)n1cnc2ccccc21)c1ccc[nH]c1=O
|
[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O]
|
[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O]
| 2.273982
| 0.778862
| 2.6654
| 0.586328
| 0.588311
| 10.301453
| 0.537682
|
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
|
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
|
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
|
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
|
6.319903
|
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)CC1
|
O=C(Nc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1)c1cc2ccccc2oc1=O
|
[C][NH1+1][C][C][N][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N]
|
[O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O]
| 2.953946
| 0.584587
| 0.5643
| 0.328988
| 0.591819
| 6.319903
| 0.039988
|
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
|
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
|
6.066073
|
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
|
6.499053
|
CC1(C)[C@@]2(Br)CC[C@]1(C)/C(=N/O)C2
|
N=C1CC2CCC1C2
|
[C][C][Branch1][C][C][C@@][Branch1][C][Br][C][C][C@][Ring1][#Branch1][Branch1][C][C][/C][=Branch1][Ring1][=N][/O][C][Ring1][#Branch2]
|
[N][=C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1]
| 5.171555
| 0
| 3.1803
| 0.649392
| 0.397131
| 6.499053
| 0.062382
|
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
|
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
|
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
|
7.726981
|
COc1ccc(-c2[nH]/c(=N/c3cccc(C)c3)sc2CC(=O)[O-])c(OC)c1
|
c1ccc(/N=c2/[nH]c(-c3ccccc3)cs2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][NH1][/C][=Branch1][=N][=N][/C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][C][=Ring1][=N][C][C][=Branch1][C][=O][O-1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2]
|
[C][=C][C][=C][Branch2][Ring1][Ring1][/N][=C][/NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][C]
| 3.116369
| 0.53818
| 2.59362
| 0.577536
| 0.708794
| 7.726981
| 0.215873
|
7.263009
|
Nc1ccc(F)cc1C(=O)c1ccccc1Cl
|
O=C(c1ccccc1)c1ccccc1
|
[N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 1.762428
| 0.925021
| 3.2923
| 0.66311
| 0.655571
| 7.263009
| 0.157876
|
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
|
6.938008
|
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
|
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
|
8.234822
|
Cc1cccc(/C(Br)=C2\OC(=O)c3ccccc32)c1
|
O=C1O/C(=C\c2ccccc2)c2ccccc21
|
[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][/C][Branch1][C][Br][=C][\O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C]
|
[O][=C][O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
| 2.430793
| 0.734059
| 4.38612
| 0.797079
| 0.729811
| 8.234822
| 0.279353
|
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
|
7.123628
|
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O
|
O=c1[nH]c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)[nH]1
|
[C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring2][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C][N][Branch1][C][C][C][Ring2][Ring1][O][=O]
|
[O][=C][NH1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][Ring2][Ring1][P][NH1][Ring2][Ring1][=Branch2]
| 2.554268
| 0.698781
| 3.30002
| 0.664055
| 0.426376
| 7.123628
| 0.140454
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
6.112473
|
CC(C)c1nc2sc3c(ncn4ncnc34)c2c2c1COC(C)(C)C2
|
c1nc2c3sc4ncc5c(c4c3ncn2n1)CCOC5
|
[C][C][Branch1][C][C][C][=N][C][S][C][=C][Branch1][N][N][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Ring1][N][C][=C][Ring1][S][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2]
|
[C][N][=C][C][S][C][=N][C][=C][C][=Branch1][#C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][=C][N][Ring1][=N][N][=Ring1][S][C][C][O][C][Ring1][N]
| 3.207811
| 0.512054
| 3.8619
| 0.732874
| 0.519747
| 6.112473
| 0.014059
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
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
|
9.954836
|
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
|
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
|
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
|
10.631716
|
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
|
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
|
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
|
8.301558
|
C[NH+](C)CCNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
|
O=c1[nH]nc(-c2ccccc2)c2ccccc12
|
[C][NH1+1][Branch1][C][C][C][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1]
|
[O][=C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
| 3.066305
| 0.552484
| 1.0547
| 0.389052
| 0.45331
| 8.301558
| 0.287695
|
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