Datasets:
jarod0411
/
cancer_linker

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smiles
stringlengths
17
80
scaffold_smiles
stringlengths
6
74
selfies
stringlengths
70
336
scaffold_selfies
stringlengths
26
283
QED
float64
0.2
0.94
DockingScore
float64
6.01
13.5
sa
float64
1.5
6.51
norm_sa
float64
0
1
sol
float64
-2.31
6.12
norm_sol
float64
0
1
qed
float64
0.2
0.94
dock
float64
6.01
13.5
norm_dock
float64
0
0.93
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
63
overlap_p2
stringlengths
0
60
seperate_p1
stringlengths
0
33
seperate_p2
stringlengths
0
34
CCN(C(=O)c1cccc(-c2ccc(C(=O)OC)cc2)c1)[C@H](C)CCO
c1ccc(-c2ccccc2)cc1
[C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][=C][Ring1][S][C@H1][Branch1][C][C][C][C][O]
[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
0.773445
11.791331
2.547509
0.700712
3.3732
0.673018
0.773445
11.791331
0.723916
[ 2, 9 ]
[ 2, 9 ]
O=C(NCCc1cccs1)c1cccc(Br)c1
O=C(NCCc1cccs1)c1ccccc1
[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1]
[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.920132
10.030874
1.778346
0.920473
3.4831
0.686479
0.920132
10.030874
0.503859
[ -1, -1 ]
[ 4, 9 ]
CCNC(=O)c1cccc(Br)c1
O=CNCCc1cccs1
c1ccsc1
Brc1ccccc1
COc1ccc(N/C=C2\C(=O)N(c3nc4ccccc4[nH]3)N=C2C)cc1
O=C1/C(=C\Nc2ccccc2)C=NN1c1nc2ccccc2[nH]1
[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][/C][=C][\C][=Branch1][C][=O][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring1][#C][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][/C][=Branch1][O][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
0.709617
7.275483
2.430074
0.734264
3.29
0.662828
0.709617
7.275483
0.159435
[ 7, 11 ]
[ 6, 11 ]
C=C1C(=O)N(c2nc3ccccc3[nH]2)N=C1C
COc1ccc(N/C=C2\C(=O)NN=C2C)cc1
COc1ccc(N)cc1
c1ccc2[nH]cnc2c1
O=C1NC(=O)N([C@H]2C[C@@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N/Cc1ccccn1
O=C1NC(=O)N([C@H]2C[C@@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N/Cc1ccccn1
[O][=C][N][C][=Branch1][C][=O][N][Branch1][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][/C][=N][/C][C][=C][C][=C][C][=N][Ring1][=Branch1]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][/C][=N][/C][C][=C][C][=C][C][=N][Ring1][=Branch1]
0.664577
8.750427
4.705158
0.08424
1.5356
0.447952
0.664577
8.750427
0.343803
[ 5, 15 ]
[ 5, 15 ]
O=C1NC(=O)C(/C=N/Cc2ccccn2)C(=O)N1
O=C1CC(=O)N([C@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1
C1C[C@H]2CC[C@@H]1C2
C=NCc1ccccn1
Cc1ncsc1C(=O)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1
O=C(c1cncs1)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1
[C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Ring1][P]
[O][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][O][C@H1][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Ring1][P]
0.835286
9.023765
3.198606
0.514684
2.05542
0.511618
0.835286
9.023765
0.377971
[ 7, 12 ]
[ 5, 12 ]
O=CN1CCO[C@H](c2ccnc(N3CCCC3)n2)C1
Cc1ncsc1C(=O)N1CCOCC1
Cc1cscn1
c1cnc(N2CCCC2)nc1
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
O=C(Nc1cc2c(s1)CCCC2)c1ccccc1
[C][C@@H1][C][C][C][=C][Branch2][Ring1][S][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch2]
[O][=C][Branch1][P][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.644215
8.580339
2.681951
0.6623
3.1323
0.643513
0.644215
8.580339
0.322542
[ -1, -1 ]
[ 7, 16 ]
NC(=O)c1ccccc1[N+](=O)[O-]
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(N)=O)C1
C[C@@H]1CCc2c(C(N)=O)csc2C1
O=[NH+][O-]
Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)OCC(=O)N2
O=C1COc2cc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3)ccc2N1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2]
[O][=C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2]
0.846948
7.982704
2.933254
0.590499
1.63922
0.460643
0.846948
7.982704
0.247838
[ 6, 15 ]
[ 6, 15 ]
O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccc(COc2ccccc2)cc1
O=C(NC(=S)Nc1ccccc1)c1ccc(COc2ccccc2)cc1
[O][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
[O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.613147
7.791184
2.170873
0.808322
2.7559
0.597412
0.613147
7.791184
0.223898
[ 1, 18 ]
[ 4, 18 ]
O=C(NC=S)c1ccc(COc2ccccc2)cc1
O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccccc1
Nc1ccccc1C(=O)[O-]
COc1ccccc1
OC[C@H]1C[C@@H](c2ccccn2)C[N@@H+](Cc2ccccc2)C1
c1ccc(C[N@H+]2CCC[C@@H](c3ccccn3)C2)cc1
[O][C][C@H1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][N@H1+1][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
0.886395
9.299437
4.221099
0.222543
1.2625
0.414503
0.886395
9.299437
0.41243
[ 4, 12 ]
[ 4, 12 ]
OC[C@H]1CCC[N@@H+](Cc2ccccc2)C1
OC[C@@H]1C[NH2+]C[C@H](c2ccccn2)C1
c1ccncc1
Cc1ccccc1
Cn1ncc2c(N)nc(NC[C@H]3CC[N@@H+](C(C)(C)C)C3)nc21
c1n[nH]c2nc(NC[C@H]3CC[NH2+]C3)ncc12
[C][N][N][=C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][N@@H1+1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1]
[C][=N][NH1][C][=N][C][Branch1][#Branch2][N][C][C@H1][C][C][NH2+1][C][Ring1][Branch1][=N][C][=C][Ring1][S][Ring1][=N]
0.746464
9.490181
4.489647
0.145815
0.0607
0.267308
0.746464
9.490181
0.436273
[ -1, -1 ]
[ 8, 14 ]
CCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
c1ccccc1
[C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.607069
8.816523
1.832411
0.905026
2.04462
0.510296
0.607069
8.816523
0.352065
[ -1, -1 ]
[ 5, 11 ]
Cc1ccccc1[N+](=O)[O-]
CCNC(=O)Nc1ccc(C)cc1
CCNC(N)=O
O=[NH+][O-]
CCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S
O=C1NC(=S)S/C1=C/c1ccc(COc2ccccc2)o1
[C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=C][=C][\C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][P][S][C][Ring2][Ring1][Branch2][=S]
[O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N]
0.288677
8.63635
2.509794
0.711488
4.6413
0.828333
0.288677
8.63635
0.329544
[ 6, 12 ]
[ 6, 19 ]
O=[N+]([O-])c1cc(Cl)ccc1OCc1ccco1
CCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3)o2)SC1=S
C=C1SC(=S)N(CC)C1=O
O=[NH+][O-]
O=C(COc1ccc(F)cc1F)Nc1ccc2[nH]ncc2c1
O=C(COc1ccccc1)Nc1ccc2[nH]ncc2c1
[O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.778552
9.841574
2.025365
0.849896
2.8586
0.609991
0.778552
9.841574
0.480197
[ -1, -1 ]
[ 3, 12 ]
O=C(CO)Nc1ccc2[nH]ncc2c1
NC(=O)COc1ccc(F)cc1F
Fc1cccc(F)c1
c1ccc2[nH]ncc2c1
O=C([O-])CNc1ccccc1C(=O)NCC[NH+]1CCCC1
O=C(NCC[NH+]1CCCC1)c1ccccc1
[O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1]
[O][=C][Branch1][O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.556436
8.758723
3.809328
0.340192
-1.7431
0.046381
0.556436
8.758723
0.34484
[ -1, -1 ]
[ 4, 13 ]
O=C(NCC[NH+]1CCCC1)c1ccccc1
NC(=O)c1ccccc1NCC(=O)[O-]
NCC(=O)[O-]
CC[NH+]1CCCC1
Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)c(C)c1
O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3[nH]2)CC1
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][O]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C]
0.680539
9.713924
2.257998
0.783429
3.00946
0.628468
0.680539
9.713924
0.464241
[ 5, 12 ]
[ 5, 12 ]
Cn1c(N2CCN([SH](=O)=O)CC2)nc2ccccc21
Cc1cc(C)c(S(=O)(=O)N2CCNCC2)c(C)c1
Cc1cc(C)cc(C)c1
Cn1cnc2ccccc21
Cc1ccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2C)cc1
O=S(=O)(N/N=C\c1ccn(-c2ccccc2)c1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][/C][=N][\N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][N]
[O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][/N][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.37895
8.224799
2.353896
0.75603
3.62316
0.703633
0.37895
8.224799
0.2781
[ 9, 15 ]
[ 9, 15 ]
C=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
Cc1ccc(-n2c(C)cc(/C=N\N[SH](=O)=O)c2C)cc1
Cc1ccc(-n2c(C)ccc2C)cc1
O=[N+]([O-])c1ccccc1
COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.841108
6.383503
1.850293
0.899916
1.45182
0.43769
0.841108
6.383503
0.047938
[ -1, -1 ]
[ 5, 9 ]
CCOC(=O)C1=C(C[NH+]2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
O=C1NC(C[NH+]2CCN(c3ncccn3)CC2)=C[C@@H](c2ccccc2)N1
[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][N][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2]
0.553778
7.2855
3.855493
0.327002
0.1919
0.283377
0.553778
7.2855
0.160687
[ 6, 24 ]
[ 6, 24 ]
CCOC(=O)C1=CNC(=O)N[C@@H]1c1ccc(F)cc1
CCOC(=O)C1=C(C[NH+]2CCN(c3ncccn3)CC2)NC(=O)NC1
C[NH+]1CCN(c2ncccn2)CC1
Fc1ccccc1
CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1
O=C(CNc1ccccc1)Nc1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.530764
6.062858
2.135582
0.818405
2.70662
0.591376
0.530764
6.062858
0.007857
[ 9, 11 ]
[ 7, 11 ]
Cc1ccc([N+](=O)[O-])cc1N(CC=O)S(C)(=O)=O
CCOc1ccc(NC(=O)CNS(C)(=O)=O)cc1
CCOc1ccc(N)cc1
Cc1ccc([N+](=O)[O-])cc1
COc1cccc(/C=C/c2nc(C#N)c(NCC[NH+](C)C)o2)c1
C(=C/c1ncco1)\c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][/C][=C][/C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][N][C][C][NH1+1][Branch1][C][C][C][O][Ring1][=N][=C][Ring2][Ring1][Branch1]
[C][=Branch1][=Branch2][=C][/C][=N][C][=C][O][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1]
0.805255
8.373324
3.466964
0.43801
1.28168
0.416852
0.805255
8.373324
0.296666
[ 7, 14 ]
[ 7, 14 ]
Cc1nc(C#N)c(NCC[NH+](C)C)o1
COc1cccc(/C=C/c2nc(C#N)co2)c1
COc1cccc(C)c1
C[NH+](C)CCN
C[C@@](C#N)(NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)C1CC1
O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)NCC1CC1
[C][C@@][Branch1][Ring1][C][#N][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C][C][C][Ring1][Ring1]
[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][=C][=O][N][C][C][C][C][Ring1][Ring1]
0.784446
7.853621
4.00225
0.285071
1.63998
0.460736
0.784446
7.853621
0.231703
[ -1, -1 ]
[ 3, 7 ]
CC(C)(C)C(=O)NC[C@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O
c1ccc(-c2cc(C[C@H]3CCCCO3)no2)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][O][C@@H1][Branch2][Ring1][=Branch1][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][C][C][C@H1][Ring2][Ring1][Ring1][O]
[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C]
0.819578
9.117925
3.607313
0.397911
3.094
0.638822
0.819578
9.117925
0.389741
[ 5, 14 ]
[ 7, 11 ]
O[C@@H]1CC[C@H](Cc2cc(-c3ccc(F)cc3)on2)OC1
C[C@H]1CC[C@@H](O)[C@@H](CNC(=O)C(C)(C)C)O1
CNC(=O)C(C)(C)C
Fc1ccc(-c2ccno2)cc1
C[C@@H](NC(=O)C1CCN(C(=O)c2ccsc2)CC1)C12CC3CC(CC(C3)C1)C2
O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)c2ccsc2)CC1
[C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N]
0.818137
7.343897
4.096204
0.258227
4.3214
0.789152
0.818137
7.343897
0.167987
[ 8, 17 ]
[ 8, 17 ]
C[C@@H](NC(=O)C1CCNCC1)C12CC3CC(CC(C3)C1)C2
CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1
O=Cc1ccsc1
C1C2CC3CC1CC(C2)C3
Cc1nc([C@H]2CCCCN2C(=O)Nc2cccnc2)n[nH]1
O=C(Nc1cccnc1)N1CCCC[C@@H]1c1nc[nH]n1
[C][C][=N][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1]
0.886215
8.067794
2.920299
0.5942
2.26722
0.537559
0.886215
8.067794
0.258474
[ 3, 9 ]
[ 3, 11 ]
O=C(Nc1cccnc1)N1CCCCC1
Cc1nc([C@H]2CCCCN2C=O)n[nH]1
Cc1ncn[nH]1
Nc1cccnc1
CCc1nnc2sc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nn12
O=C(CSc1ccccc1)Nc1cccc(-c2nn3cnnc3s2)c1
[C][C][C][=N][N][=C][S][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1]
[O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][=C][Ring1][=C]
0.44554
6.64089
2.344531
0.758706
4.7994
0.847697
0.44554
6.64089
0.080111
[ 7, 15 ]
[ 7, 16 ]
O=C(CSc1ccc(Cl)cc1)Nc1ccccc1
CCc1nnc2sc(-c3cccc(NC(C)=O)c3)nn12
CCc1nnc2scnn12
Sc1ccc(Cl)cc1
C[C@@H](C(=O)N(C)c1ccccc1)[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1
O=C(C[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1)Nc1ccccc1
[C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][=C]
[O][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.855058
8.315345
4.035065
0.275696
1.4959
0.443089
0.855058
8.315345
0.289418
[ 11, 15 ]
[ 1, 15 ]
CC[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1
C[C@@H](C(=O)N(C)c1ccccc1)[NH+]1CCCCC1
CN(C=O)c1ccccc1
c1n[nH]c(C2CC2)n1
CSCCc1nc(C[N@@H+]2CCNC(=O)C2)n(-c2cccc(C)c2C)n1
O=C1C[N@H+](Cc2ncnn2-c2ccccc2)CCN1
[C][S][C][C][C][N][=C][Branch1][=N][C][N@@H1+1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][Branch1]
[O][=C][C][N@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][C]
0.778018
7.376899
4.222961
0.222011
0.30434
0.297149
0.778018
7.376899
0.172112
[ 6, 15 ]
[ 7, 15 ]
CSCCc1nc(C)n(-c2cccc(C)c2C)n1
CSCCc1n[nH]c(C[N@@H+]2CCNC(=O)C2)n1
O=C1C[NH2+]CCN1
Cc1ccccc1C
CCc1nc(NC(=O)NCc2cccc(C)c2)nn1C
O=C(NCc1ccccc1)Nc1nc[nH]n1
[C][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][Ring1][P][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][N][=C][NH1][N][=Ring1][Branch1]
0.894708
8.428151
2.257891
0.78346
2.00762
0.505764
0.894708
8.428151
0.303519
[ -1, -1 ]
[ 4, 9 ]
Cc1cccc(CNC(N)=O)c1
CCc1nc(NC(=O)NC)nn1C
CCc1ncnn1C
Cc1ccccc1
CCc1nc(C)c(C(=O)NCC[C@@H]2C[N@@H+](C)CCO2)o1
O=C(NCC[C@@H]1C[NH2+]CCO1)c1cnco1
[C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][C][N@@H1+1][Branch1][C][C][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][C]
[O][=C][Branch1][N][N][C][C][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1][C][=C][N][=C][O][Ring1][Branch1]
0.769452
7.513946
4.524457
0.135869
-0.42118
0.208288
0.769452
7.513946
0.189243
[ -1, -1 ]
[ 6, 11 ]
C[N@H+]1CCO[C@H](CCNC=O)C1
CCNC(=O)c1oc(CC)nc1C
CCc1nc(C)co1
C[NH+]1CCOCC1
C[C@@H](O)CC(C)(C)NC(=S)Nc1ccc(N(C)C)cc1
c1ccccc1
[C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.728993
10.419408
2.889406
0.603027
2.5885
0.576909
0.728993
10.419408
0.552426
[ -1, -1 ]
[ 3, 10 ]
CC(C)NC(=S)Nc1ccc(N(C)C)cc1
C[C@@H](O)CC(C)(C)NC(N)=S
CC(C)O
CN(C)c1ccccc1
CCn1c2ccccc2c2cc(NC(=O)c3ccncc3)ccc21
O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1ccncc1
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1]
0.606443
8.37094
1.896504
0.886713
4.4617
0.806336
0.606443
8.37094
0.296368
[ -1, -1 ]
[ 11, 14 ]
NC(=O)c1ccncc1
CCn1c2ccccc2c2cc(NC=O)ccc21
CCn1c2ccccc2c2ccccc21
c1ccncc1
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cccc4ccccc34)C2=O)cc1
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccc2ccccc12
[C][O][C][=C][C][=C][Branch2][Ring2][P][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][O][=O][C][=C][Ring2][Ring2][C]
[O][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
0.310256
6.171026
2.372294
0.750773
4.5353
0.815351
0.310256
6.171026
0.021378
[ 5, 6 ]
[ 5, 18 ]
Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)[C@H]1C[N@H+](CC3CCCC3)C[C@@H]12
O=C1NC2(CCN(C(=O)c3cncs3)CC2)[C@H]2C[N@@H+](CC3CCCC3)C[C@H]12
[C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][O][Ring1][P]
[O][=C][N][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][=N][C@H1][C][N@@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Ring2][Ring1][#Branch2][Ring1][O]
0.787367
6.82691
5.211918
0
0.87722
0.367314
0.787367
6.82691
0.103364
[ 5, 19 ]
[ 7, 19 ]
O=C1NC2(CCNCC2)[C@H]2C[N@@H+](CC3CCCC3)C[C@H]12
Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)[C@H]1C[NH2+]C[C@@H]12
Cc1ncsc1C=O
CC1CCCC1
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](c4cccs4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2
O=C1[C@@H]2[C@@H](c3cccs3)N(c3ccccc3)O[C@H]2C(=O)N1c1cc2c(s1)CCCC2
[C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][S][C][=C][Ring2][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1]
[O][=C][C@@H1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
0.392007
6.438262
3.715905
0.366884
4.5261
0.814224
0.392007
6.438262
0.054783
[ 5, 16 ]
[ 5, 10 ]
Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)c2cc3ccccc3[nH]2)c1
O=C(Nc1ccccc1NC(=O)C1CCCC1)c1cc2ccccc2[nH]1
[C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
0.620858
7.752536
2.058416
0.840452
4.85732
0.854791
0.620858
7.752536
0.219067
[ 4, 16 ]
[ 4, 16 ]
Cc1cccc(NC(=O)c2cc3ccccc3[nH]2)c1
Cc1ccc(NC(=O)C2CCCC2)c(NC=O)c1
NC(=O)C1CCCC1
c1ccc2[nH]ccc2c1
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C\c2ccc(Cl)cc2Cl)c1
O=C(/C=C\c1ccccc1)Nc1ccccc1N1CC[NH2+]CC1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
0.544662
7.014152
3.132371
0.533608
2.7666
0.598723
0.544662
7.014152
0.126769
[ 7, 16 ]
[ 7, 18 ]
COC(=O)c1cccc(NC(=O)/C=C\c2ccc(Cl)cc2Cl)c1
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC=O)c1
C[NH+]1CCNCC1
C=Cc1ccc(Cl)cc1Cl
C[C@H](C(=O)N1CCC(c2ccc3c(c2)OCO3)CC1)c1ccccc1
O=C(Cc1ccccc1)N1CCC(c2ccc3c(c2)OCO3)CC1
[C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][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][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][#C]
0.851836
9.209908
2.548121
0.700537
3.925
0.740602
0.851836
9.209908
0.401239
[ 3, 7 ]
[ 1, 7 ]
Cc1ccc(CC(=O)N[C@H](C)c2ccccc2C)c(C)c1
O=C(Cc1ccccc1)NCc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.900323
7.296336
2.223585
0.793261
4.03176
0.753678
0.900323
7.296336
0.162042
[ 4, 10 ]
[ 4, 10 ]
CCOc1ccc(CCC(=O)NCc2ccccc2)cc1OCC
O=C(CCc1ccccc1)NCc1ccccc1
[C][C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C][C]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.763176
7.882329
1.68691
0.946597
3.733
0.717086
0.763176
7.882329
0.235291
[ 6, 12 ]
[ 6, 11 ]
CC[C@@H](C)N(Cc1ccsc1)C(=O)c1ccc(C)c(N2CCNC2=O)c1
O=C(NCc1ccsc1)c1cccc(N2CCNC2=O)c1
[C][C][C@@H1][Branch1][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][=N]
[O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N]
0.833511
9.947536
2.981858
0.576612
4.02702
0.753097
0.833511
9.947536
0.493442
[ 4, 12 ]
[ 4, 12 ]
CC[C@@H](C)NC(=O)c1ccc(C)c(N2CCNC2=O)c1
CC[C@@H](C)N(C=O)Cc1ccsc1
Cc1ccsc1
Cc1ccccc1N1CCNC1=O
CCN(Cc1ccccc1)C(=O)c1nc([C@@H]2CCCN2C(C)=O)n2ccccc12
O=C(NCc1ccccc1)c1nc([C@@H]2CCCN2)n2ccccc12
[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][=N][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][N][C][=C][C][=C][C][=Ring1][P][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][N][C][=C][C][=C][C][=Ring1][=C][Ring1][=Branch1]
0.667741
9.725064
2.907216
0.597938
3.68
0.710595
0.667741
9.725064
0.465633
[ 9, 14 ]
[ 9, 14 ]
CC(=O)N1CCC[C@H]1c1nc(C=O)c2ccccn12
CCN(Cc1ccccc1)C(=O)c1ncn2ccccc12
CCNCc1ccccc1
CC(=O)N1CCCC1
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
O=C(CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)[nH]1)N1CCOCC1
[C][=C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1]
[O][=C][Branch2][Ring2][=Branch1][C][S][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][NH1][Ring2][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1]
0.281287
6.332984
2.467138
0.723675
4.60562
0.823963
0.281287
6.332984
0.041623
[ 8, 17 ]
[ 5, 17 ]
C=CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
C=CCn1cnnc1SCC(=O)N1CCOCC1
CC(=O)N1CCOCC1
Cc1ccc(-c2ccc3ccccc3n2)cc1
C[NH2+][C@H](C(=O)c1ccccc1)[C@@H](OC)c1ccccc1
O=C(CCc1ccccc1)c1ccccc1
[C][NH2+1][C@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.813646
8.061066
3.364182
0.467377
1.8188
0.482638
0.813646
8.061066
0.257633
[ 2, 13 ]
[ 2, 10 ]
C[NH2+]C[C@@H](OC)c1ccccc1
C[NH2+]CC(=O)c1ccccc1
O=Cc1ccccc1
COCc1ccccc1
CCOc1nn(CC)cc1-c1nnc([S-])n1CCOC
c1nnc(-c2cn[nH]c2)[nH]1
[C][C][O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][C][O][C]
[C][=N][N][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2]
0.713152
8.309927
3.250759
0.499783
1.1124
0.396119
0.713152
8.309927
0.288741
[ -1, -1 ]
[ 9, 15 ]
CC(C)COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O]
[O][=C][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.623661
9.146921
4.029647
0.277244
3.0349
0.631584
0.623661
9.146921
0.393365
[ 6, 12 ]
[ 3, 12 ]
Cc1ccccc1NC(=O)[C@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C21CC1
O=C(Nc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C21CC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][C][C][Ring1][Ring1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1]
0.85966
9.826383
5.026315
0
1.51182
0.445039
0.85966
9.826383
0.478298
[ -1, -1 ]
[ 9, 11 ]
O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C21CC1
Cc1ccccc1NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C21CC1
Cc1ccccc1NC=O
O=C[O-]
COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12
O=C(CCn1ccc2ccccc21)NCCc1c[nH]c2ccccc12
[C][O][C][=C][C][=C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1]
[O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
0.532693
7.095597
2.320809
0.765483
3.8906
0.736389
0.532693
7.095597
0.13695
[ 9, 15 ]
[ 9, 16 ]
COc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1
O=C(COC(=O)c1ccccc1)Nc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.805708
9.520167
1.755325
0.92705
3.3923
0.675358
0.805708
9.520167
0.440021
[ 6, 13 ]
[ 6, 13 ]
O=COCC(=O)Nc1ccc(Br)cc1F
COc1cccc(C(=O)OCC(N)=O)c1
COc1ccccc1
Fc1cccc(Br)c1
CC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1
O=S(=O)(c1ccccc1)N1CCN(c2ccncn2)CC1
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N]
0.715136
10.337848
2.267405
0.780742
2.62192
0.581003
0.715136
10.337848
0.542231
[ 7, 14 ]
[ 7, 14 ]
Cc1cc(N2CCN([SH](=O)=O)CC2)nc(C(C)C)n1
CC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1
CC(=O)c1ccccc1
Cc1ccnc(C(C)C)n1
CC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O
O=C1OC=N/C1=C\c1ccccc1
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][/C][=C][\N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][C][Branch1][C][C][=O]
[O][=C][O][C][=N][/C][Ring1][Branch1][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]
0.480583
11.501347
2.525338
0.707046
1.8533
0.486863
0.480583
11.501347
0.687668
[ -1, -1 ]
[ 3, 7 ]
Cc1ccc(C(=O)NC2c3ccccc3Oc3ccccc32)cc1
O=C(NC1c2ccccc2Oc2ccccc21)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.749112
9.000884
1.981493
0.862431
4.62012
0.825739
0.749112
9.000884
0.375111
[ -1, -1 ]
[ 4, 7 ]
COc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1N
c1ccc(-c2noc(-c3ccccc3)n2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][N]
[C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]
0.747435
10.988843
1.942797
0.873486
3.6478
0.706651
0.747435
10.988843
0.623605
[ -1, -1 ]
[ 5, 9 ]
Clc1ccc(-c2ncno2)cc1
COc1ccc(-c2ncon2)cc1N
COc1ccccc1N
Clc1ccccc1
Nc1cccc(C(=O)NC2CC(Nc3ccccc3)C2)c1
O=C(NC1CC(Nc2ccccc2)C1)c1ccccc1
[N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.754713
11.868431
1.931783
0.876633
2.6417
0.583425
0.754713
11.868431
0.733554
[ 5, 11 ]
[ 5, 11 ]
O/N=C\c1cccc(Oc2ccccc2)c1
c1ccc(Oc2ccccc2)cc1
[O][/N][=C][\C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
0.482606
11.504931
1.805436
0.912733
3.287
0.662461
0.482606
11.504931
0.688116
[ -1, -1 ]
[ 2, 7 ]
CCC(=O)N1CCC[C@H]1C(=O)NCCn1cnnn1
O=C(NCCn1cnnn1)[C@@H]1CCCN1
[C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=N][Ring1][Branch1]
[O][=C][Branch1][O][N][C][C][N][C][=N][N][=N][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1]
0.752093
7.791018
2.873598
0.607543
-0.8097
0.160703
0.752093
7.791018
0.223877
[ -1, -1 ]
[ 8, 13 ]
O=C(Cc1ccc(O)c(F)c1)N(C/C=C/c1ccccc1)C1CC1
O=C(Cc1ccccc1)N(C/C=C/c1ccccc1)C1CC1
[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
0.877925
10.465663
2.302766
0.770638
3.7782
0.722622
0.877925
10.465663
0.558208
[ 1, 12 ]
[ 2, 11 ]
CC(=O)N(C/C=C/c1ccccc1)C1CC1
O=C(Cc1ccc(O)c(F)c1)NC1CC1
Oc1ccccc1F
C/C=C/c1ccccc1
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O
O=C1NCCN(C(=O)[C@H]2CCCO2)C[C@H]1Cc1cccc(-c2ccccc2)c1
[C][=C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][=N][=O]
[O][=C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C@H1][Ring1][=C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N]
0.608072
7.611533
3.348083
0.471976
3.5567
0.695493
0.608072
7.611533
0.201442
[ 6, 16 ]
[ 6, 16 ]
C=CCN1CCNC[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](C)C1=O
O=C[C@H]1CCCO1
COc1cccc(-c2ccccc2)c1
Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1
O=C(CSc1nnc(CNC(=O)c2ccccc2)[nH]1)NC1CCCCC1
[C][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#C][N][C][C][C][C][C][C][Ring1][=Branch1]
0.670738
7.999903
2.170606
0.808398
2.9395
0.619899
0.670738
7.999903
0.249988
[ 3, 18 ]
[ 4, 18 ]
Cn1c(CN)nnc1SCC(=O)NC1CCCCC1
CSc1nnc(CNC(=O)c2ccccc2Cl)n1C
O=Cc1ccccc1Cl
O=CNC1CCCCC1
Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1
O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1
[C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.29167
8.694479
1.994886
0.858604
3.3653
0.672051
0.29167
8.694479
0.33681
[ 6, 15 ]
[ 2, 19 ]
Cn1cnnc1-c1ccc([N+](=O)[O-])cc1
Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
O=C(CS)c1ccccc1
O=[NH+][O-]
Cc1cc(F)ccc1NC(=O)C1CCC1
O=C(Nc1ccccc1)C1CCC1
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2]
0.793351
8.124901
1.568064
0.980553
2.87272
0.61172
0.793351
8.124901
0.265613
[ -1, -1 ]
[ 7, 10 ]
NC(=O)C1CCC1
Cc1cc(F)ccc1NC=O
Cc1cccc(F)c1
C1CCC1
CCn1cc(CN(C)S(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C)n1
O=S(=O)(NCc1cn[nH]c1)c1cn[nH]c1
[C][C][N][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
0.79094
8.008559
2.87078
0.608349
2.24056
0.534294
0.79094
8.008559
0.25107
[ 4, 10 ]
[ 4, 10 ]
Cc1nn(C(F)F)c(C)c1S(=O)(=O)N(C)C
CCn1cc(CN(C)[SH](=O)=O)c(C)n1
CCn1ccc(C)n1
Cc1cc(C)n(C(F)F)n1
Cc1cc(C)cc(NC(=[NH2+])NC2CC2)c1
[NH2+]=C(Nc1ccccc1)NC1CC1
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][N][C][=Branch1][C][=NH2+1][N][C][C][C][Ring1][Ring1][=C][Ring1][=C]
[NH2+1][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1]
0.487428
9.007697
2.804211
0.627368
0.58244
0.33121
0.487428
9.007697
0.375962
[ -1, -1 ]
[ 6, 9 ]
NC(=[NH2+])NC1CC1
Cc1cc(C)cc(NC=[NH2+])c1
Cc1cccc(C)c1
NC1CC1
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc(N2CCOCC2)cc1
O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(N2CCOCC2)cc1
[O][=C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
[O][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N]
0.563275
7.427083
2.217016
0.795138
4.2395
0.779121
0.563275
7.427083
0.178385
[ 15, 19 ]
[ 15, 19 ]
CCCCCCCCCCNC(=O)c1cccc(OC)c1
c1ccccc1
[C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.606645
8.696327
1.625109
0.964255
4.5657
0.819074
0.606645
8.696327
0.337041
[ 6, 12 ]
[ 6, 12 ]
CCCNC(=O)c1cccc(OC)c1
CCCCCCCCCCNC=O
CCCCCCC
COc1ccccc1
COC(=O)[N-]C(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc(C)c1C
O=C(Nc1cccs1)[C@@H]1COc2ccccc2O1
[C][O][C][=Branch1][C][=O][N-1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C]
[O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
0.862265
6.618002
3.596611
0.400968
3.42374
0.679208
0.862265
6.618002
0.07725
[ 6, 11 ]
[ 6, 11 ]
Cc1cc(NC(=O)[C@@H]2COc3ccccc3O2)sc1C
COC(=O)[N-]C(=O)c1c(NC=O)sc(C)c1C
COC(=O)[N-]C=O
c1ccc2c(c1)OCCO2
CC[C@H](NS(=O)(=O)C1CC1)c1cc(C)ccn1
O=S(=O)(NCc1ccccn1)C1CC1
[C][C][C@H1][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1]
0.873024
8.877914
3.018694
0.566087
1.92292
0.49539
0.873024
8.877914
0.359739
[ -1, -1 ]
[ 6, 9 ]
CC[C@H](N[SH](=O)=O)c1cc(C)ccn1
CCCNS(=O)(=O)C1CC1
C1CC1
Cc1ccncc1
CS(=O)(=O)c1ccc(-c2cncc(C(=O)[O-])n2)cc1
c1ccc(-c2cnccn2)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2][C][=C][Ring1][#C]
[C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N]
0.776938
8.22574
2.535517
0.704138
-0.0894
0.248924
0.776938
8.22574
0.278218
[ -1, -1 ]
[ 3, 7 ]
O=C([O-])c1cncc(-c2ccccc2)n1
CS(=O)(=O)c1ccccc1
C[SH](=O)=O
O=C([O-])c1cnccn1
CCCCc1nc(C[N@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)no1
O=C(C[NH2+]Cc1ncon1)Nc1ccccc1
[C][C][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N@H1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring2][Ring1][Ring2]
[O][=C][Branch1][O][C][NH2+1][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.74644
6.688581
3.668686
0.380375
2.3724
0.550442
0.74644
6.688581
0.086073
[ 7, 13 ]
[ 7, 13 ]
C[NH2+]CC(=O)Nc1c(Cl)cccc1Cl
CCCCc1nc(C[N@H+](C)CC(N)=O)no1
CCCCc1nc(C)no1
Clc1cccc(Cl)c1
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C3CCCCCCC3)CC2)cc1
O=S(=O)(c1ccccc1)N1CC[NH+](C2CCCCCCC2)CC1
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][=C]
0.633096
9.201514
3.287297
0.489344
1.5969
0.45546
0.633096
9.201514
0.400189
[ 6, 13 ]
[ 2, 9 ]
O=S(=O)(c1ccccc1)N1CC[NH+](C2CCCCCCC2)CC1
O=[N+]([O-])c1ccc([SH](=O)=O)cc1
O=[NH+][O-]
C1CCCC([NH+]2CCNCC2)CCC1
CNC(=O)C[C@@H](C)N(C)C(=O)Nc1ccnn1C1CCCC1
c1cnn(C2CCCC2)c1
[C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1]
[C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2]
0.872789
8.392576
3.11731
0.537911
1.9865
0.503177
0.872789
8.392576
0.299072
[ -1, -1 ]
[ 4, 10 ]
CCN(C)C(=O)Nc1ccnn1C1CCCC1
CNC(=O)C[C@@H](C)N(C)C=O
CNC(C)=O
Nc1ccnn1C1CCCC1
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2
O=C(c1n[nH]c2c1C[C@H]([NH2+]Cc1ccccc1)CC2)N1CCSCC1
[C][=C][C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C@@H1][Branch1][=N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S]
[O][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][S][C][C][Ring1][=Branch1]
0.685704
7.60738
3.875718
0.321224
1.8876
0.491064
0.685704
7.60738
0.200923
[ 5, 18 ]
[ 5, 18 ]
C=CCn1ncc2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2
C=CCn1nc(C(=O)N2CCSCC2)c2c1CCCC2
O=CN1CCSCC1
COc1ccccc1C[NH3+]
CCOC(=O)CCCN(C)C(=O)c1ccc2nc(Cl)oc2c1
c1ccc2ocnc2c1
[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][Cl][O][C][Ring1][=Branch1][=C][Ring1][#Branch2]
[C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.763849
11.262144
2.445281
0.72992
2.8965
0.614633
0.763849
11.262144
0.657768
[ 5, 11 ]
[ 5, 11 ]
CCN(C)C(=O)c1ccc2nc(Cl)oc2c1
CCOC(=O)CCCN(C)C=O
CCOC(C)=O
Clc1nc2ccccc2o1
COc1cc(CNC(=O)COc2ccc(Br)cc2)cc(OC)c1OC
O=C(COc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.7245
6.699903
1.844671
0.901523
3.1701
0.648143
0.7245
6.699903
0.087488
[ 4, 10 ]
[ 4, 10 ]
CNC(=O)COc1ccc(Br)cc1
COc1cc(CNC(=O)CO)cc(OC)c1OC
COc1cccc(OC)c1OC
Brc1ccccc1
COc1cccc(C2=NN(c3ccc(C)cc3C)[C@@H](C(F)(F)F)C2)c1
c1ccc(C2=NN(c3ccccc3)CC2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][=C][Ring1][P]
0.791454
11.068475
2.909634
0.597247
4.85734
0.854794
0.791454
11.068475
0.633559
[ 6, 9 ]
[ 6, 9 ]
Cc1ccc(N2N=CC[C@@H]2C(F)(F)F)c(C)c1
COc1cccc(C2=NN[C@@H](C(F)(F)F)C2)c1
COc1ccccc1
Cc1cccc(C)c1
Cc1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1C
O=C(N1CCOCC1)N1CCN(c2ccccc2)CC1
[C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2][C]
[O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
0.794564
9.715559
2.034161
0.847383
1.87764
0.489844
0.794564
9.715559
0.464445
[ 5, 9 ]
[ 5, 9 ]
O=C(N1CCNCC1)N1CCOCC1
Cc1cccc(N2CCNCC2)c1C
Cc1ccccc1C
O=CN1CCOCC1
COc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1
O=C(NCc1nc(-c2ccccc2)no1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1
[C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=N][O][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C]
[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C]
0.564584
6.662798
2.649283
0.671634
2.77072
0.599227
0.564584
6.662798
0.08285
[ 5, 21 ]
[ 9, 18 ]
CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
COc1ccc(-c2noc(CNC(=O)[C@H]3CCCNC3)n2)cc1
COc1ccc(-c2ncon2)cc1
Cc1ccc([SH](=O)=O)cc1
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)c1
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)N1Cc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring1][=C][=C][Ring2][Ring1][#C]
[O][=C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.472649
6.324164
3.066172
0.552522
4.655
0.830011
0.472649
6.324164
0.04052
[ 6, 21 ]
[ 6, 21 ]
Cc1cc2sc(NC(=S)NC(=O)Cc3ccccc3)nc2cc1Cl
O=C(Cc1ccccc1)NC(=S)Nc1nc2ccccc2s1
[C][C][=C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
0.669456
9.486243
2.161219
0.81108
4.31382
0.788224
0.669456
9.486243
0.43578
[ 5, 11 ]
[ 5, 11 ]
C=CCN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][=C][C][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.725546
7.377872
2.054897
0.841458
3.77502
0.722233
0.725546
7.377872
0.172234
[ 3, 15 ]
[ 3, 15 ]
C=CCNS(=O)(=O)c1ccc(C)cc1
C=CCN(c1ccccc1OCC)[SH](=O)=O
CCOc1ccccc1
Cc1ccccc1
Cc1ccccc1CN(C(=O)NCc1nccn1C)C1CCCCC1
O=C(NCc1ncc[nH]1)N(Cc1ccccc1)C1CCCCC1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0.900512
6.225331
2.289207
0.774512
3.77302
0.721988
0.900512
6.225331
0.028166
[ 6, 11 ]
[ 7, 10 ]
Cn1ccnc1CNC(=O)NC1CCCCC1
Cc1ccccc1CN(C=O)C1CCCCC1
Cc1ccccc1C
Cn1ccnc1CN
CCOC(=O)CCCn1ncnc1Br
c1nc[nH]n1
[C][C][O][C][=Branch1][C][=O][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Br]
[C][N][=C][NH1][N][=Ring1][Branch1]
0.752116
8.630113
2.588897
0.688887
1.3839
0.429372
0.752116
8.630113
0.328764
[ -1, -1 ]
[ 2, 6 ]
O=CCCCn1ncnc1Br
CCOC(=O)CC
CCO
Cn1ncnc1Br
COC(=O)C[C@H](C)NC(=O)Cc1cc(Cl)ccc1Cl
c1ccccc1
[C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.850773
9.436036
2.457025
0.726564
2.6037
0.578771
0.850773
9.436036
0.429505
[ -1, -1 ]
[ 4, 10 ]
CCNC(=O)Cc1cc(Cl)ccc1Cl
COC(=O)C[C@H](C)NC(C)=O
COC(C)=O
Clc1ccc(Cl)cc1
O=C(CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)N1CC(CO)C1
O=C(CCc1c(-c2ccccc2)[nH]c2ccccc12)N1CCC1
[O][=C][Branch2][Ring1][=N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][S][Ring1][#Branch1][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch2][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2]
0.739765
6.052363
2.2465
0.786714
3.3573
0.671071
0.739765
6.052363
0.006545
[ 1, 5 ]
[ 3, 5 ]
NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc3c(Cl)cccc32)cc1
O=C(Cn1ccc2ccccc21)NCc1ccccc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.713587
7.314476
2.070691
0.836945
2.2585
0.536491
0.713587
7.314476
0.16431
[ -1, -1 ]
[ 3, 11 ]
O=C(Cn1ccc2c(Cl)cccc21)NCc1ccccc1
NS(=O)(=O)c1ccc(CNC=O)cc1
N[SH](=O)=O
Cn1ccc2c(Cl)cccc21
COc1cccc([C@@H]2CCN2C(=O)c2nc3ccccc3[nH]2)c1
O=C(c1nc2ccccc2[nH]1)N1CC[C@H]1c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.80836
10.339046
2.599717
0.685795
3.1587
0.646747
0.80836
10.339046
0.542381
[ 6, 12 ]
[ 6, 12 ]
O=C(c1nc2ccccc2[nH]1)N1CCC1
COc1cccc([C@@H]2CCN2C=O)c1
COc1ccccc1
c1ccc2[nH]cnc2c1
C[NH+]1CCN(c2cc(NC(=O)c3cccc(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1
O=C(Nc1cccc(N2CC[NH2+]CC2)c1)c1ccccc1
[C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.599822
7.242111
3.134619
0.532966
2.4886
0.564674
0.599822
7.242111
0.155264
[ 4, 8 ]
[ 4, 7 ]
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
C[NH+]1CCNCC1
NC(=O)c1cccc(Cl)c1
CCCC[C@H](CC)CNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1
O=C(c1ccccc1)N1CCCCC1
[C][C][C][C][C@H1][Branch1][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
0.61444
7.006195
2.72464
0.650103
4.062
0.757381
0.61444
7.006195
0.125774
[ 7, 18 ]
[ 7, 18 ]
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC(C)CC1
CCCC[C@H](CC)CNS(=O)(=O)c1ccc(OC)cc1
CCCC[C@@H](C)CC
CC1CCN(C=O)CC1
CC(C)CC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2
O=S1(=O)NCC2(CCNCC2)COc2ccccc21
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P]
[O][=S][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
0.789915
8.488008
3.370883
0.465462
2.3544
0.548237
0.789915
8.488008
0.311001
[ -1, -1 ]
[ 2, 5 ]
COc1ccnc(N[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)n1
O=C1C[C@@H](Nc2ncccn2)CN1c1ccccc1
[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2]
[O][=C][C][C@@H1][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.936996
10.133645
2.743917
0.644595
2.356
0.548433
0.936996
10.133645
0.516706
[ 6, 12 ]
[ 7, 12 ]
O=C1CCCN1c1cccc(Cl)c1
COc1ccnc(N[C@H]2CNC(=O)C2)n1
COc1ccnc(N)n1
Clc1ccccc1
CCOc1ccccc1NC(=O)c1nn(CC)cc1[N+](=O)[O-]
O=C(Nc1ccccc1)c1cc[nH]n1
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1]
0.652461
7.602618
2.127471
0.820723
2.4622
0.56144
0.652461
7.602618
0.200327
[ -1, -1 ]
[ 9, 18 ]
CCn1cc([N+](=O)[O-])c(C=O)n1
CCOc1ccccc1NC(=O)c1ccn(CC)n1
CCOc1ccccc1N
O=[NH+][O-]
[NH3+]CCc1nnc(SC/C=C/c2ccccc2)o1
C(=C/c1ccccc1)\CSc1nnco1
[NH3+1][C][C][C][=N][N][=C][Branch1][=N][S][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
[C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][S][C][=N][N][=C][O][Ring1][Branch1]
0.803981
8.597507
3.039339
0.560189
1.6595
0.463127
0.803981
8.597507
0.324688
[ -1, -1 ]
[ 2, 9 ]
C(=C/c1ccccc1)\CSc1nnco1
CCSc1nnc(CC[NH3+])o1
CC[NH3+]
Cc1ccccc1
COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1
O=C(CNC(=O)c1ccc(OCc2ccccc2)cc1)Nc1ccccc1
[C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.573122
8.085422
1.871182
0.893948
4.25954
0.781576
0.573122
8.085422
0.260678
[ 4, 22 ]
[ 8, 22 ]
CNC(=O)c1ccc(OCc2ccccc2)c(OC)c1
COc1cccc(C(=O)NCC(=O)Nc2c(C)cccc2C)c1
Cc1cccc(C)c1NC=O
OCc1ccccc1
COc1ccc(OC)c(C(=O)OCC(=O)c2ccc(C(C)C)cc2)c1
O=C(COC(=O)c1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.564559
7.664302
1.815259
0.909926
3.8669
0.733486
0.564559
7.664302
0.208038
[ 8, 14 ]
[ 8, 14 ]
CC(C)c1ccc(C(=O)COC=O)cc1
COc1ccc(OC)c(C(=O)OCC=O)c1
COc1ccc(OC)cc1
CC(C)c1ccccc1
CSc1nc2nc(C)c(CCC(=O)NCc3nc(C)cs3)c(C)n2n1
O=C(CCc1cnc2ncnn2c1)NCc1nccs1
[C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1]
[O][=C][Branch1][S][C][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1]
0.665415
8.567222
2.679532
0.662991
2.47696
0.563248
0.665415
8.567222
0.320903
[ 8, 14 ]
[ 8, 13 ]
CCC(=O)NCc1nc(C)cs1
CSc1nc2nc(C)c(CCC(N)=O)c(C)n2n1
CSc1nc2nc(C)cc(C)n2n1
Cc1csc(C)n1
N#Cc1ccc(Sc2nnc(NCCc3cccs3)s2)nc1
c1ccc(Sc2nnc(NCCc3cccs3)s2)nc1
[N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][N][=C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][N][=C][Ring2][Ring1][Ring2]
0.734524
9.199107
2.644153
0.673099
3.67208
0.709625
0.734524
9.199107
0.399888
[ 5, 10 ]
[ 5, 11 ]
Sc1nnc(NCCc2cccs2)s1
N#Cc1ccc(Sc2nnc(N)s2)nc1
N#Cc1cccnc1
CCc1cccs1
COc1ccc([C@@H](C)NC(=O)CSCc2cccc(Cl)c2)cc1OC
O=C(CSCc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.734754
7.652257
2.379769
0.748637
4.4678
0.807083
0.734754
7.652257
0.206532
[ 5, 12 ]
[ 5, 13 ]
CCNC(=O)CSCc1cccc(Cl)c1
COc1ccc([C@@H](C)NC(=O)CSC)cc1OC
COc1ccccc1OC
Clc1ccccc1
CCc1n[nH]c(C(=O)N(CCOC)CC2CC[NH+](Cc3ccccc3F)CC2)c1C
O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1ccn[nH]1
[C][C][C][=N][NH1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=C][Ring2][Ring1][O][C]
[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][=C][C][=N][NH1][Ring1][Branch1]
0.656139
7.33159
3.711324
0.368193
2.00332
0.505237
0.656139
7.33159
0.166449
[ 5, 17 ]
[ 7, 17 ]
COCCNCC1CC[NH+](Cc2ccccc2F)CC1
CCc1n[nH]c(C(=O)N(CCOC)CC2CC[NH2+]CC2)c1C
CCc1n[nH]c(C=O)c1C
Cc1ccccc1F
CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21
O=C(Nc1ccc2c(c1)NCC2)c1cccnc1
[C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][Ring2][Ring1][Branch1]
[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.846804
7.75579
2.40811
0.74054
3.6314
0.704642
0.846804
7.75579
0.219474
[ -1, -1 ]
[ 2, 11 ]
N/C(=[NH+]/O)c1cc(OCc2ccccc2C(F)(F)F)ccn1
c1ccc(COc2ccncc2)cc1
[N][/C][=Branch1][Ring1][=NH1+1][/O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][O][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.338321
9.534744
2.941271
0.588208
0.8545
0.364532
0.338321
9.534744
0.441843
[ -1, -1 ]
[ 3, 8 ]
FC(F)(F)c1ccccc1COc1ccncc1
COc1ccnc(/C(N)=[NH+]\O)c1
N/C=[NH+]/O
FC(F)(F)c1ccccc1
CN(Cc1cccc(C#N)c1)c1ncnc2c1C[N@H+](C)CC2
c1ccc(CNc2ncnc3c2C[NH2+]CC3)cc1
[C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N@H1+1][Branch1][C][C][C][C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][P][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
0.898315
9.169987
3.985143
0.289959
0.55548
0.327908
0.898315
9.169987
0.396248
[ -1, -1 ]
[ 2, 10 ]