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
listlengths
2
2
split_std
listlengths
2
2
overlap_p1
stringlengths
0
63
overlap_p2
stringlengths
0
60
seperate_p1
stringlengths
0
33
seperate_p2
stringlengths
0
34
Cc1ccc(OCCC[NH+]2CCN(C)CC2)c(Cc2ccccc2)c1
c1ccc(Cc2ccccc2OCCC[NH+]2CCNCC2)cc1
[C][C][=C][C][=C][Branch1][S][O][C][C][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
0.778974
8.613376
3.113576
0.538978
2.18502
0.527492
0.778974
8.613376
0.326672
[ 4, 16 ]
[ 8, 16 ]
O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccccc1
O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccccc1
[O][=C][Branch2][Ring1][=C][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][=C][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.760273
8.109438
2.688772
0.660351
3.4755
0.685548
0.760273
8.109438
0.26368
[ 1, 10 ]
[ 1, 7 ]
N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1
O=C(N[C@H]1CCCNC1)c1ccccc1
O=Cc1ccccc1
c1ccc(-c2cc[nH]n2)cc1
Cc1ccc(-c2nc(CNC(=O)NCC[C@@H]3CCCCO3)co2)cc1
O=C(NCC[C@@H]1CCCCO1)NCc1coc(-c2ccccc2)n1
[C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][N][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O]
0.842592
8.259018
2.75334
0.641903
3.40842
0.677332
0.842592
8.259018
0.282377
[ 4, 14 ]
[ 4, 12 ]
O=C(NCC[C@@H]1CCCCO1)NCc1cocn1
Cc1ccc(-c2nc(CNC(N)=O)co2)cc1
Cc1ccccc1
CC[C@@H]1CCCCO1
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1
O=C(NCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
[C][C@@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][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][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]
0.7047
8.865742
2.470828
0.72262
3.8683
0.733657
0.7047
8.865742
0.358218
[ 1, 12 ]
[ 4, 11 ]
O=S(=O)(Cc1ccc(Br)cc1)N1CCCCC1
C[C@@H](NC(=O)C1CCN([SH](=O)=O)CC1)c1ccccc1
C[C@@H](NC=O)c1ccccc1
Cc1ccc(Br)cc1
CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)(C)C
c1ccccc1
[C][C][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.821303
8.20543
3.201817
0.513767
1.3373
0.423664
0.821303
8.20543
0.275679
[ -1, -1 ]
[ 4, 13 ]
CC(C)(C)NS(=O)(=O)c1cccc(C(=O)[O-])c1
CC[C@H](C)Nc1ccc(C(=O)[O-])cc1
CC[C@H](C)N
CC(C)(C)N[SH](=O)=O
O=C(Cc1ccccc1F)Nc1ccccc1C(=O)NCc1cccnc1
O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1
[O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][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][C][=C][N][=C][Ring1][=Branch1]
0.705657
8.455434
1.850511
0.899854
3.3319
0.66796
0.705657
8.455434
0.306929
[ 9, 16 ]
[ 1, 16 ]
O=CNc1ccccc1C(=O)NCc1cccnc1
O=C(Cc1ccccc1F)Nc1ccccc1
Cc1ccccc1F
O=CNCc1cccnc1
CN(C)c1cccc2c([S@@](=O)[O-])cccc12
c1ccc2ccccc2c1
[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][S@@][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=N][Ring1][=Branch2]
[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
0.74767
8.775524
3.138069
0.53198
2.1438
0.522443
0.74767
8.775524
0.346941
[ -1, -1 ]
[ 2, 8 ]
O=[S@@]([O-])c1cccc2ccccc12
CN(C)c1cccc2ccccc12
CNC
O=[SH][O-]
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2)cc1Cl
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Cl]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.695795
7.000036
2.4403
0.731343
2.0563
0.511726
0.695795
7.000036
0.125004
[ 5, 13 ]
[ 5, 13 ]
O=C([O-])CN(c1ccc(Br)cc1)[SH](=O)=O
COc1ccc(S(=O)(=O)NCC(=O)[O-])cc1Cl
COc1ccccc1Cl
Brc1ccccc1
CC(C)Nc1ncc(-c2cccnc2)c(C2CC[NH+](Cc3cnc(C(C)C)nc3)CC2)n1
c1cncc(-c2cncnc2C2CC[NH+](Cc3cncnc3)CC2)c1
[C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][O][C][C][C][NH1+1][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][Ring1][S][=N][Ring2][Ring1][N]
[C][=C][N][=C][C][Branch2][Ring1][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch2]
0.596621
6.298539
3.705005
0.369999
3.2348
0.656067
0.596621
6.298539
0.037317
[ 14, 18 ]
[ 14, 18 ]
CC(C)c1ncc(C[NH+]2CCCCC2)cn1
CC(C)Nc1ncc(-c2cccnc2)c(C2CC[NH2+]CC2)n1
CC(C)Nc1ncc(-c2cccnc2)cn1
Cc1cnc(C(C)C)nc1
CNC(=O)C[C@]1(O)CCC[N@@H+](Cc2ccc(C#N)cc2Cl)C1
c1ccc(C[NH+]2CCCCC2)cc1
[C][N][C][=Branch1][C][=O][C][C@][Branch1][C][O][C][C][C][N@@H1+1][Branch1][#C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][Ring1][P]
[C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
0.743821
7.687323
4.514759
0.13864
0.25758
0.291422
0.743821
7.687323
0.210915
[ -1, -1 ]
[ 4, 10 ]
N#Cc1ccc(C[N@@H+]2CCC[C@@H](O)C2)c(Cl)c1
CNC(=O)C[C@]1(O)CCC[NH2+]C1
CNC(C)=O
Cc1ccc(C#N)cc1Cl
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(C)(C)C)on1
O=S(=O)([N-]c1ccon1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][N-1][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.836388
7.831897
3.316379
0.481034
4.0282
0.753242
0.836388
7.831897
0.228987
[ -1, -1 ]
[ 8, 12 ]
CC(C)(C)c1cc([N-][SH](=O)=O)no1
COc1ccc(Cl)cc1S([NH-])(=O)=O
COc1ccc(Cl)cc1
CC(C)(C)c1ccno1
CCOc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1
O=C(COC(=O)c1cccs1)Nc1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
[O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.830164
9.646999
1.833861
0.904611
3.25072
0.658017
0.830164
9.646999
0.455875
[ 6, 13 ]
[ 6, 13 ]
Cc1ccc(C(=O)OCC(N)=O)s1
CCOc1ccc(NC(=O)COC=O)cc1
CCOc1ccccc1
Cc1cccs1
CS[C@@H](C)c1nnc(-c2cccc(Cl)c2)o1
c1ccc(-c2nnco2)cc1
[C][S][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N]
[C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O]
0.834892
10.257247
2.812775
0.624922
3.814
0.727007
0.834892
10.257247
0.532156
[ -1, -1 ]
[ 3, 7 ]
Clc1cccc(-c2nnco2)c1
CS[C@@H](C)c1nnco1
CCSC
Clc1ccccc1
N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH+]3C2CC2)cc1
O=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1
[N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][C][Ring1][Ring1]
0.793168
7.303384
5.195682
0
1.81058
0.481631
0.793168
7.303384
0.162923
[ -1, -1 ]
[ 9, 18 ]
C1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1
N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH2+]3)cc1
N#Cc1ccc(NC(N)=O)cc1
C1CC1
O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)CC1
O=C(c1ccco1)N1CCN(C(=O)c2cnn3ccc(-c4ccccc4)nc23)CC1
[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Ring1][Ring1][S][C][C][Ring2][Ring1][O]
[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][#C][Ring1][N][C][C][Ring2][Ring1][#Branch1]
0.457907
6.842729
2.483594
0.718973
3.6063
0.701568
0.457907
6.842729
0.105341
[ 6, 23 ]
[ 12, 23 ]
FC(F)(F)c1cc(-c2ccccc2)nc2ccnn12
O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)ccnc23)CC1
O=CN1CCN(C(=O)c2ccco2)CC1
c1ccccc1
CC(=O)c1ccccc1-c1ccc2ncnc(NCCO)c2c1
c1ccc(-c2ccc3ncncc3c2)cc1
[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][=C][Branch1][Branch1][N][C][C][O][C][Ring1][#Branch2][=C][Ring1][=C]
[C][=C][C][=C][Branch1][#C][C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S]
0.708907
13.410758
2.118815
0.823196
2.9036
0.615502
0.708907
13.410758
0.926345
[ -1, -1 ]
[ 8, 16 ]
OCCNc1ncnc2ccccc12
CC(=O)c1ccccc1-c1ccc2ncncc2c1
CC(=O)c1ccccc1
NCCO
CC[C@@H](c1ccc2c(Br)c(OC)ccc2c1)C(C)(C)[NH3+]
c1ccc2ccccc2c1
[C][C][C@@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][NH3+1]
[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
0.89499
8.821815
3.291403
0.48817
4.125
0.765098
0.89499
8.821815
0.352727
[ -1, -1 ]
[ 2, 15 ]
COc1cccc2nc(C[C@@H]3C[N@H+](Cc4ccccc4)CC[C@H]3CC(=O)[O-])[nH]c12
c1ccc(C[N@@H+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1
[C][O][C][=C][C][=C][C][N][=C][Branch2][Ring1][O][C][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][O-1][NH1][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
0.626856
10.153548
4.617406
0.109313
0.9752
0.379315
0.626856
10.153548
0.519194
[ 8, 12 ]
[ 9, 22 ]
O=C([O-])CC1CC[NH+](Cc2ccccc2)CC1
COc1cccc2nc(C[C@H]3CCC[N@@H+](Cc4ccccc4)C3)[nH]c12
COc1cccc2nc(C)[nH]c12
CC(=O)[O-]
COc1cccc(-c2nc3c([nH]2)CCN(C(=O)N2CCOCC2)C3)c1
O=C(N1CCOCC1)N1CCc2[nH]c(-c3ccccc3)nc2C1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][#C]
0.904795
10.140044
2.566438
0.695303
1.8956
0.492044
0.904795
10.140044
0.517506
[ 6, 14 ]
[ 6, 14 ]
O=C(N1CCOCC1)N1CCc2[nH]cnc2C1
COc1cccc(-c2nc3c([nH]2)CCNC3)c1
COc1ccccc1
O=CN1CCOCC1
COc1cccc(C[N@H+]2CC[C@@H](Cc3cccc(CO)c3)C2)c1OC
c1ccc(C[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N@H1+1][C][C][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch1][O][C]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][C@@H1][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
0.80696
10.242974
3.89419
0.315946
1.8436
0.485675
0.80696
10.242974
0.530372
[ 6, 11 ]
[ 6, 11 ]
C[N@H+]1CC[C@@H](Cc2cccc(CO)c2)C1
COc1cccc(C[NH+]2CCCC2)c1OC
COc1ccccc1OC
Cc1cccc(CO)c1
O=C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1Cc1ccccc1
O=C1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)ON1Cc1ccccc1
[O][=C][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.785973
7.91508
3.053092
0.556259
2.7131
0.59217
0.785973
7.91508
0.239385
[ 6, 20 ]
[ 6, 20 ]
O=C1CC2(CCNCC2)ON1Cc1ccccc1
O=C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1
O=[SH](=O)c1ccc(F)cc1
Cc1ccccc1
CNC(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C
c1n[nH]cc1[C@@H]1COCCN1
[C][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C]
[C][=N][NH1][C][=C][Ring1][Branch1][C@@H1][C][O][C][C][N][Ring1][=Branch1]
0.802063
7.732449
3.196445
0.515301
0.74964
0.351688
0.802063
7.732449
0.216556
[ -1, -1 ]
[ 3, 9 ]
Cc1nn(C)c(C)c1[C@@H]1COCCN1
CNC(=O)N1CCOCC1
CNC=O
Cc1cc(C)n(C)n1
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
O=C(CNC(=O)C1CCN(C(=O)c2ccccc2)CC1)Nc1ccccc1
[C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C]
[O][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.691641
7.912966
2.186621
0.803822
4.3081
0.787523
0.691641
7.912966
0.239121
[ 1, 21 ]
[ 2, 21 ]
CN(C)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCNCC1
O=CNc1ccccc1C(F)(F)F
O=Cc1ccc(Cl)cc1
COc1ccc(/C=C2/SC(=O)N(CCOc3ccccc3)C2=O)c(OC)c1
O=C1S/C(=C/c2ccccc2)C(=O)N1CCOc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2]
[O][=C][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.675364
11.0667
2.075087
0.835689
3.8191
0.727631
0.675364
11.0667
0.633337
[ 5, 11 ]
[ 5, 11 ]
C=C1SC(=O)N(CCOc2ccccc2)C1=O
COc1ccc(/C=C2/SC(=O)NC2=O)c(OC)c1
COc1cccc(OC)c1
CCOc1ccccc1
CC1(C)Cc2c(sc(NC(=O)C(=O)NCC[NH+]3CCOCC3)c2C(N)=O)CO1
O=C(NCC[NH+]1CCOCC1)C(=O)Nc1cc2c(s1)COCC2
[C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][Ring1][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O][C][O][Ring2][Ring1][O]
[O][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1]
0.447044
7.541662
3.839206
0.331655
-1.3319
0.096744
0.447044
7.541662
0.192708
[ 7, 13 ]
[ 7, 15 ]
NC(=O)C(=O)NCC[NH+]1CCOCC1
CCNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2
CC1(C)Cc2c(C(N)=O)csc2CO1
C1COCC[NH2+]1
CCOC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1
c1ccc(-c2ccco2)cc1
[C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][O][Ring1][S]
[C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O]
0.350583
9.076177
2.237954
0.789156
3.4397
0.681163
0.350583
9.076177
0.384522
[ 5, 10 ]
[ 6, 13 ]
COc1ccc([N+](=O)[O-])cc1-c1ccco1
CCOC(=O)/C=C/c1ccc(-c2ccccc2OC)o1
C=CC(=O)OCC
O=[NH+][O-]
Cc1cc(C(=O)Oc2ccc(-n3cncn3)cc2)c(C)o1
O=C(Oc1ccc(-n2cncn2)cc1)c1ccoc1
[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][O][C][=Ring1][Branch1]
0.545693
10.287231
2.226754
0.792356
2.69634
0.590117
0.545693
10.287231
0.535904
[ -1, -1 ]
[ 3, 10 ]
O=COc1ccc(-n2cncn2)cc1
Cc1cc(C(=O)Oc2ccccc2)c(C)o1
Cc1ccc(C)o1
c1nc[nH]n1
Cn1ccc(NC(=O)C[N@H+]2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1
O=C(C[N@H+]1CCCC[C@@H]1c1n[nH]cc1-c1ccccc1)Nc1cc[nH]n1
[C][N][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=C]
[O][=C][Branch2][Ring1][=Branch2][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][NH1][N][=Ring1][Branch1]
0.578771
6.616193
4.411956
0.168013
2.5776
0.575574
0.578771
6.616193
0.077024
[ 8, 19 ]
[ 8, 19 ]
FC(F)(F)c1ccc(-c2c[nH]nc2[C@H]2CCCC[NH2+]2)cc1
Cn1ccc(NC(=O)C[N@H+]2CCCC[C@@H]2c2cc[nH]n2)n1
CC(=O)Nc1ccn(C)n1
FC(F)(F)c1ccccc1
C[NH+](C)CCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CCC2(C)CC2)C1
O=C(CCC1CC1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
[C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][=C]
[O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C][C][C@@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O]
0.751783
7.09362
4.798154
0.05767
1.1231
0.397429
0.751783
7.09362
0.136703
[ 5, 15 ]
[ 5, 10 ]
CC1(CCC(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)CC1
C[NH+](C)CCCn1cc[nH+]c1
CCC[NH+](C)C
CC1(CCC(=O)N2CCCCC2)CC1
Cc1cccc(Nc2cncc([C@H]3CCC[N@@H+]3CCc3ccccc3)n2)n1
c1ccc(CC[N@H+]2CCC[C@@H]2c2cncc(Nc3ccccn3)n2)cc1
[C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=C][N][=C][C][Branch2][Ring1][C][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][=N][C][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][N][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch2]
0.709714
7.67736
4.132745
0.247787
2.88612
0.613361
0.709714
7.67736
0.20967
[ 5, 17 ]
[ 11, 16 ]
c1ccc(CC[NH+]2CCCC2)cc1
Cc1cccc(Nc2cncc([C@H]3CCC[NH2+]3)n2)n1
Cc1cccc(Nc2cnccn2)n1
CCc1ccccc1
Cc1ccc(NC(=S)NCCc2ccccc2)cc1S(=O)(=O)N1CCCCCC1
O=S(=O)(c1cccc(NC(=S)NCCc2ccccc2)c1)N1CCCCCC1
[C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][#Branch1]
0.674843
8.205266
2.040742
0.845502
4.08882
0.760666
0.674843
8.205266
0.275658
[ 9, 18 ]
[ 5, 18 ]
Cc1ccc(N)cc1S(=O)(=O)N1CCCCCC1
Cc1ccc(NC(=S)NCCc2ccccc2)cc1
S=CNCCc1ccccc1
O=[SH](=O)N1CCCCCC1
CC[C@H](CO)[NH+]1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
O=C(Nc1ccccc1)N1CC[NH2+]CC1
[C][C][C@H1][Branch1][Ring1][C][O][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1]
0.777258
9.043682
3.917382
0.309319
1.15172
0.400935
0.777258
9.043682
0.38046
[ -1, -1 ]
[ 4, 10 ]
Cc1ccc(NC(=O)N2CC[NH2+]CC2)cc1Cl
CC[C@H](CO)[NH+]1CCN(C=O)CC1
CCCCO
Cc1ccc(N)cc1Cl
CC(=O)N1CCC(c2cnc(CCC(=O)[O-])cn2)CC1
c1cnc(C2CCNCC2)cn1
[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=C][N][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=N][Ring1][O][C][C][Ring1][P]
[C][=C][N][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N]
0.765246
9.271213
2.939359
0.588754
-0.115
0.245789
0.765246
9.271213
0.408902
[ -1, -1 ]
[ 6, 11 ]
O=C([O-])CCc1cnccn1
CC(=O)N1CCC(c2cnc(C)cn2)CC1
CC(=O)N1CCCCC1
CC(=O)[O-]
COc1cc(-c2noc(CCC(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC
O=C(CCc1nc(-c2ccccc2)no1)Nc1ccccc1
[C][O][C][=C][C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]
[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.599456
6.38774
2.157273
0.812208
3.95054
0.74373
0.599456
6.38774
0.048468
[ 4, 10 ]
[ 4, 12 ]
Cc1ccc(NC(=O)CCc2ncno2)cc1C
COc1cc(-c2noc(CCC=O)n2)cc(OC)c1OC
COc1cccc(OC)c1OC
Cc1ccc(N)cc1C
O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCCCC1
O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCCCC1
[O][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1]
0.779608
10.370346
2.227981
0.792006
3.9175
0.739683
0.779608
10.370346
0.546293
[ 5, 15 ]
[ 5, 15 ]
O=C(c1cscn1)N1CCCCC1
O=Cc1csc(-c2cc3ccccc3[nH]2)n1
c1ccc2[nH]ccc2c1
C1CCNCC1
CCOc1ccc(-c2ccc(C[N@H+]3C[C@H](Cc4cnccn4)[C@H](O)C3)o2)cc1
c1ccc(-c2ccc(C[N@@H+]3CC[C@@H](Cc4cnccn4)C3)o2)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][=N][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
0.653442
9.498783
4.273503
0.207571
1.7536
0.474652
0.653442
9.498783
0.437348
[ 6, 14 ]
[ 10, 14 ]
C[N@H+]1C[C@H](Cc2cnccn2)[C@H](O)C1
CCOc1ccc(-c2ccc(C[N@H+]3CC[C@H](O)C3)o2)cc1
CCOc1ccc(-c2ccco2)cc1
Cc1cnccn1
CC(C)c1cc([C@H]2CCC[N@@H+]2Cc2nc(-c3ccco3)no2)no1
c1coc(-c2noc(C[N@H+]3CCC[C@@H]3c3ccon3)n2)c1
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][O][Ring2][Ring1][Branch1]
[C][=C][O][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][O][N][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][Branch1]
0.773594
10.13429
4.607009
0.112283
2.361
0.549045
0.773594
10.13429
0.516786
[ 5, 11 ]
[ 5, 11 ]
c1coc(-c2noc(C[NH+]3CCCC3)n2)c1
CC(C)c1cc([C@H]2CCC[N@@H+]2C)no1
CC(C)c1ccno1
c1coc(-c2ncon2)c1
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][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]
0.817085
9.043394
2.512958
0.710583
2.2789
0.53899
0.817085
9.043394
0.380424
[ 5, 14 ]
[ 6, 13 ]
O=S(=O)(Nc1c(F)cccc1F)c1ccccc1
CNC(=O)[C@@H](C)Oc1ccc([SH](=O)=O)cc1
CNC(=O)[C@@H](C)O
Nc1c(F)cccc1F
CCn1nc(C)c2c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc(C)nc21
O=C(Nc1nc2ccccc2s1)c1ccnc2[nH]ncc12
[C][C][N][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1]
0.533188
7.950281
2.471925
0.722307
3.33354
0.668161
0.533188
7.950281
0.243785
[ -1, -1 ]
[ 7, 16 ]
CS(=O)(=O)c1ccc2nc(NC=O)sc2c1
CCn1nc(C)c2c(C(=O)Nc3nc4ccccc4s3)cc(C)nc21
CCn1nc(C)c2ccc(C)nc21
C[SH](=O)=O
C(=N\CCC[NH+]1CCOCC1)\c1c[nH]c2ccccc12
C(=N\CCC[NH+]1CCOCC1)\c1c[nH]c2ccccc12
[C][=Branch1][=N][=N][\C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
[C][=Branch1][=N][=N][\C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
0.615949
9.776392
3.89485
0.315757
0.892
0.369124
0.615949
9.776392
0.472049
[ -1, -1 ]
[ 4, 10 ]
CCC/N=C\c1c[nH]c2ccccc12
C=NCCC[NH+]1CCOCC1
C1COCC[NH2+]1
c1ccc2[nH]ccc2c1
Cc1cccc(CCCNC(=O)c2ccc(C[NH+]3CCCC3)cc2)c1
O=C(NCCCc1ccccc1)c1ccc(C[NH+]2CCCC2)cc1
[C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N]
0.748141
6.291307
2.996259
0.572497
2.53632
0.570518
0.748141
6.291307
0.036413
[ 6, 15 ]
[ 8, 15 ]
NC(=O)c1ccc(C[NH+]2CCCC2)cc1
Cc1cccc(CCCNC(=O)c2ccccc2)c1
CCCc1cccc(C)c1
C[NH+]1CCCC1
COc1ccc2nc(C)nc(NC[C@@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3)c2c1
O=C1C[C@@H](CNc2ncnc3ccccc23)[C@@H](c2cn[nH]c2)N1
[C][O][C][=C][C][=C][N][=C][Branch1][C][C][N][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
[O][=C][C][C@@H1][Branch1][P][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1]
0.731138
8.09528
3.56556
0.40984
2.31182
0.543022
0.731138
8.09528
0.26191
[ 10, 19 ]
[ 10, 19 ]
CN1C(=O)C[C@@H](CN)[C@H]1c1cnn(C)c1
COc1ccc2nc(C)nc(NC[C@@H]3CC(=O)N(C)C3)c2c1
COc1ccc2nc(C)ncc2c1
Cn1cccn1
CC(=O)Nc1ccc2nc(NC(=S)NC(=O)C(C)(C)C)oc2c1
c1ccc2ocnc2c1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1]
[C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.730756
8.362605
2.506268
0.712495
2.6453
0.583866
0.730756
8.362605
0.295326
[ -1, -1 ]
[ 3, 12 ]
COCCNC(=S)c1ccc(Cl)cc1
c1ccccc1
[C][O][C][C][N][C][=Branch1][C][=S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.632298
9.557995
1.964617
0.867252
2.2515
0.535634
0.632298
9.557995
0.444749
[ -1, -1 ]
[ 3, 6 ]
NC(=S)c1ccc(Cl)cc1
COCCNC=S
CCOC
Clc1ccccc1
COc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2C)cc1OC
O=C(COc1ccccc1)Nc1nonc1-c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2][O][C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.667954
9.329091
2.218622
0.794679
3.38814
0.674848
0.667954
9.329091
0.416136
[ 5, 14 ]
[ 5, 14 ]
Cc1cccc(OCC(=O)Nc2cnon2)c1C
COc1ccc(-c2nonc2NC(C)=O)cc1OC
COc1ccccc1OC
Cc1cccc(O)c1C
CC(C)Cc1cn(C2CCN(c3cncc(C(=O)N4CCCC4)n3)CC2)nn1
O=C(c1cncc(N2CCC(n3ccnn3)CC2)n1)N1CCCC1
[C][C][Branch1][C][C][C][C][=C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][N][=N][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=N][C][=C][N][=C][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O][=N][Ring1][P][N][C][C][C][C][Ring1][Branch1]
0.788415
7.663731
2.690587
0.659832
2.3441
0.546976
0.788415
7.663731
0.207966
[ 6, 10 ]
[ 6, 15 ]
O=C(c1cncc(N2CCCCC2)n1)N1CCCC1
CC(C)Cc1cn(C2CCN(c3cnccn3)CC2)nn1
CC(C)Cc1c[nH]nn1
O=CN1CCCC1
O=C([O-])c1cccc2c1C(=O)N(C1CCCC1)C2
O=C1c2ccccc2CN1C1CCCC1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O]
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1]
0.777771
10.197307
2.692271
0.659351
0.9485
0.376045
0.777771
10.197307
0.524663
[ -1, -1 ]
[ 2, 11 ]
O=C1c2ccccc2CN1C1CCCC1
O=C([O-])c1cccc2c1C(=O)NC2
O=C[O-]
C1CCCC1
Cc1ccc2[nH]c(C(=O)N3CC[N@H+](Cc4ccoc4)[C@@H](CCO)C3)c(C)c2c1
O=C(c1cc2ccccc2[nH]1)N1CC[NH+](Cc2ccoc2)CC1
[C][C][=C][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Branch1][Ring2][C][C][O][C][Ring1][#C][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N]
0.628489
7.839571
4.35408
0.184549
1.66964
0.464369
0.628489
7.839571
0.229946
[ 6, 12 ]
[ 8, 12 ]
OCC[C@H]1CNCC[N@@H+]1Cc1ccoc1
Cc1ccc2[nH]c(C(=O)N3CC[NH2+][C@@H](CCO)C3)c(C)c2c1
Cc1ccc2[nH]c(C=O)c(C)c2c1
Cc1ccoc1
O=C(NCc1ccccc1Cn1cccn1)c1ccc2c(c1)C(=O)c1ccccc1-2
O=C(NCc1ccccc1Cn1cccn1)c1ccc2c(c1)C(=O)c1ccccc1-2
[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
0.489509
8.172863
2.171285
0.808204
4.0728
0.758704
0.489509
8.172863
0.271608
[ 9, 15 ]
[ 10, 15 ]
Cc1ccccc1CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
O=CNCc1ccccc1Cn1cccn1
c1cn[nH]c1
O=C1c2ccccc2-c2ccccc21
C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)[O-]
c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
[C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1]
0.584516
6.902232
2.963888
0.581746
2.2513
0.53561
0.584516
6.902232
0.112779
[ 2, 16 ]
[ 4, 16 ]
CC(=O)N1CCC(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)CC1
O=C(NCc1ccccc1)c1cccc(NC(=O)C2CCNCC2)c1
[C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][#C]
0.838494
7.030159
1.798574
0.914693
2.8136
0.604479
0.838494
7.030159
0.12877
[ 6, 14 ]
[ 6, 14 ]
O=CNc1cccc(C(=O)NCc2ccccc2)c1
CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1
CC(=O)N1CCCCC1
O=CNCc1ccccc1
Cc1nc(CC2CCS(=O)(=O)CC2)n(-c2cccc(C)c2C)n1
O=S1(=O)CCC(Cc2ncnn2-c2ccccc2)CC1
[C][C][N][=C][Branch1][S][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][=Branch1]
[O][=S][=Branch1][C][=O][C][C][C][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]
0.865745
8.756739
2.644311
0.673054
2.55986
0.573402
0.865745
8.756739
0.344592
[ 3, 13 ]
[ 4, 13 ]
Cc1nc(C)n(-c2cccc(C)c2C)n1
Cc1n[nH]c(CC2CCS(=O)(=O)CC2)n1
O=S1(=O)CCCCC1
Cc1ccccc1C
CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2
O=S(=O)(Nc1ccccc1)c1ccc2c(c1)OCCO2
[C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
0.824125
9.524923
2.279672
0.777236
3.5897
0.699535
0.824125
9.524923
0.440615
[ -1, -1 ]
[ 1, 12 ]
CNS(=O)(=O)c1ccc2c(c1)OCCO2
CN(c1cccc(Cl)c1Cl)[SH](=O)=O
Clc1ccccc1Cl
c1ccc2c(c1)OCCO2
C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1OC
O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1
[C][=C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C]
[O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.393007
6.101145
2.168164
0.809096
4.633
0.827317
0.393007
6.101145
0.012643
[ 4, 19 ]
[ 6, 19 ]
C=CCn1c(SC)nnc1-c1ccccc1OC
C=CCn1cnnc1SCC(=O)Nc1ccccc1Br
O=CNc1ccccc1Br
COc1ccccc1
Cc1n[nH]c(C)c1CCN(C)c1cc(C2CC(O)C2)nc(N)n1
c1nc(NCCc2cn[nH]c2)cc(C2CCC2)n1
[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=C][C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N]
[C][=N][C][Branch1][O][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring2][Ring1][C]
0.768266
9.21559
3.060775
0.554064
1.31594
0.421048
0.768266
9.21559
0.401949
[ -1, -1 ]
[ 8, 13 ]
CNc1cc(C2CC(O)C2)nc(N)n1
Cc1n[nH]c(C)c1CCN(C)c1ccnc(N)n1
CCc1c(C)n[nH]c1C
OC1CCC1
Cc1cccc2nc(C(=O)NCCc3cnc[nH]3)c(F)n12
O=C(NCCc1cnc[nH]1)c1cn2ccccc2n1
[C][C][=C][C][=C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][=C][Branch1][C][F][N][Ring2][Ring1][Ring2][Ring1][S]
[O][=C][Branch1][O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2]
0.762877
8.276991
2.726213
0.649653
1.47742
0.440826
0.762877
8.276991
0.284624
[ -1, -1 ]
[ 7, 12 ]
CCN(CC)S(=O)(=O)c1ccc2c(c1)c(C)cn2C
c1ccc2[nH]ccc2c1
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][N][Ring1][#Branch1][C]
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
0.863339
8.782971
2.212178
0.79652
2.51722
0.568179
0.863339
8.782971
0.347871
[ -1, -1 ]
[ 4, 7 ]
Cc1cn(C)c2ccc([SH](=O)=O)cc12
CCN(CC)[SH](=O)=O
CCNCC
Cc1cn(C)c2ccccc12
O=C(/C=C/Sc1ccccc1)Nc1ccc2c(c1)OCO2
O=C(/C=C/Sc1ccccc1)Nc1ccc2c(c1)OCO2
[O][=C][Branch1][N][/C][=C][/S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[O][=C][Branch1][N][/C][=C][/S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
0.691141
10.407773
2.230323
0.791336
3.6598
0.708121
0.691141
10.407773
0.550972
[ 4, 11 ]
[ 3, 11 ]
C=CC(=O)Nc1ccc2c(c1)OCO2
NC(=O)/C=C/Sc1ccccc1
Sc1ccccc1
c1ccc2c(c1)OCO2
Cc1oc2c(c1C(=O)NCc1cc3cc(F)ccc3[nH]1)C(=O)CCC2
O=C(NCc1cc2ccccc2[nH]1)c1coc2c1C(=O)CCC2
[C][C][O][C][=C][Branch2][Ring1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1]
0.763952
8.54436
2.679188
0.663089
3.65742
0.707829
0.763952
8.54436
0.318045
[ -1, -1 ]
[ 5, 9 ]
O=CNCc1cc2cc(F)ccc2[nH]1
CNC(=O)c1c(C)oc2c1C(=O)CCC2
Cc1cc2c(o1)CCCC2=O
Fc1ccc2[nH]ccc2c1
COc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
O=C(C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=N][O][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][=N][C][=N][O][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][S][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.608388
9.41491
3.052564
0.55641
1.9614
0.500103
0.608388
9.41491
0.426864
[ 5, 14 ]
[ 7, 14 ]
O=C1[C@H]2C=NO[C@@H]2C(=O)N1c1ccc(F)cc1
COc1ccc(C(=O)C2=NO[C@@H]3C(=O)NC(=O)[C@@H]23)cc1
COc1ccc(C=O)cc1
Fc1ccccc1
COc1ccc2cc([C@H]3SCC(=O)N3c3ccccc3)ccc2c1
O=C1CS[C@H](c2ccc3ccccc3c2)N1c1ccccc1
[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
[O][=C][C][S][C@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.698925
9.899858
2.507758
0.712069
4.627
0.826582
0.698925
9.899858
0.487482
[ 7, 13 ]
[ 7, 13 ]
CCOc1ccc(O)c(C[NH+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1
c1ccc(C[NH+]2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)cc1
[C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1]
0.756066
8.794818
5.197733
0
2.5275
0.569438
0.756066
8.794818
0.349352
[ 8, 17 ]
[ 9, 17 ]
OC1(c2cccc(F)c2)C[C@H]2CC[C@@H](C1)[NH2+]2
CCOc1ccc(O)c(C[NH+]2[C@@H]3CC[C@H]2CC(O)C3)c1
CCOc1ccc(O)c(C)c1
Fc1ccccc1
Cc1nccc(N2CCC3(CC2)OC(=O)N2CC[N@@H+](Cc4ccc(F)cc4)C[C@@H]23)n1
O=C1OC2(CCN(c3ccncn3)CC2)[C@H]2C[N@H+](Cc3ccccc3)CCN12
[C][C][=N][C][=C][C][Branch2][Ring2][=Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][N@@H1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=N]
[O][=C][O][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N][C@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][O][Ring1][=N]
0.820558
6.109382
4.834194
0.047373
1.18262
0.404719
0.820558
6.109382
0.013673
[ 5, 19 ]
[ 5, 18 ]
O=C1OC2(CCNCC2)[C@H]2C[N@H+](Cc3ccc(F)cc3)CCN12
Cc1nccc(N2CCC3(CC2)OC(=O)N2CC[NH2+]C[C@@H]23)n1
Cc1ncccn1
Cc1ccc(F)cc1
C[C@H](NC(=O)C1(C(=O)[O-])CC1)c1ccc(Cl)c2ccccc12
O=C(NCc1cccc2ccccc12)C1CC1
[C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
[O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1]
0.879155
9.63013
3.045353
0.55847
2.2005
0.529388
0.879155
9.63013
0.453766
[ -1, -1 ]
[ 5, 10 ]
C[C@H](NC(=O)C1CC1)c1ccc(Cl)c2ccccc12
CCNC(=O)C1(C(=O)[O-])CC1
O=C[O-]
Clc1cccc2ccccc12
CCN1C[C@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CC1=O
O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CN1
[C][C][N][C][C@H1][Branch2][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2][=O]
[O][=C][C][C@@H1][Branch2][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][=Branch2]
0.528293
7.106235
2.641005
0.673999
4.5736
0.820041
0.528293
7.106235
0.138279
[ 4, 14 ]
[ 4, 14 ]
c1ccc2cc(Cn3cnc4ccccc43)ccc2c1
CCN1C[C@H](c2nc3ccccc3n2C)CC1=O
CCN1CCCC1=O
c1ccc2ccccc2c1
Cn1cccc1C(=O)Nc1cccc(C(=O)OC2CC[NH2+]CC2)c1
O=C(OC1CC[NH2+]CC1)c1cccc(NC(=O)c2ccc[nH]2)c1
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][#C]
[O][=C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][=C]
0.827032
10.418348
3.101507
0.542427
1.16
0.401949
0.827032
10.418348
0.552294
[ 8, 15 ]
[ 8, 16 ]
O=C(OC1CC[NH2+]CC1)c1ccccc1
Cn1cccc1C(=O)Nc1cccc(C(=O)O)c1
Cn1cccc1C(N)=O
C1CC[NH2+]CC1
O=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1C[C@H]2C=C[C@@H]1C21CC1
O=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1C[C@H]2C=C[C@@H]1C21CC1
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1]
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1]
0.881319
7.205732
4.713145
0.081958
2.8672
0.611044
0.881319
7.205732
0.150717
[ 6, 14 ]
[ 7, 14 ]
Cc1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)cc1
O=CNc1ccc(Cn2cncn2)cc1
c1nc[nH]n1
C1=C[C@H]2CC[C@@H]1C21CC1
COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1cccc(C)c1
O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.679926
7.467465
1.715699
0.938372
4.18592
0.772559
0.679926
7.467465
0.183433
[ 7, 20 ]
[ 9, 18 ]
Cc1cccc(C(=O)Nc2ccccc2C=O)c1
COc1ccccc1CNC(=O)c1ccccc1N
COc1ccccc1CN
Cc1cccc(C=O)c1
Cn1nc(C(C)(C)C)cc1NC(=O)NCC1(C)COC1
O=C(NCC1COC1)Nc1ccn[nH]1
[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1]
[O][=C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Ring2][N][C][=C][C][=N][NH1][Ring1][Branch1]
0.887932
7.041286
2.744118
0.644538
1.8756
0.489594
0.887932
7.041286
0.130161
[ -1, -1 ]
[ 3, 12 ]
FC(F)(F)c1cnc(N2CC=C(c3c[nH]c4ncccc34)CC2)c(Cl)c1
C1=C(c2c[nH]c3ncccc23)CCN(c2ccccn2)C1
[F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1]
[C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1]
0.68776
7.581877
2.735122
0.647108
4.9238
0.862933
0.68776
7.581877
0.197735
[ 7, 11 ]
[ 7, 11 ]
C1=C(c2c[nH]c3ncccc23)CCNC1
FC(F)(F)c1cnc(N2CC=CCC2)c(Cl)c1
FC(F)(F)c1cncc(Cl)c1
c1cnc2[nH]ccc2c1
COc1ccc2ccc(C(N)=[NH2+])cc2c1-c1cnn(S(C)(=O)=O)c1
c1ccc2c(-c3cn[nH]c3)cccc2c1
[C][O][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][C][=N][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][=Branch2]
[C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][C][Ring1][O][=C][Ring1][#C]
0.509764
9.850614
3.130923
0.534022
-0.016
0.257914
0.509764
9.850614
0.481327
[ -1, -1 ]
[ 8, 14 ]
COc1ccc2ccccc2c1-c1cnn(S(C)(=O)=O)c1
COc1ccc2ccc(C(N)=[NH2+])cc2c1
NC=[NH2+]
CS(=O)(=O)n1cccn1
C[C@](O)(c1ccc2ccccc2c1)C1CC1
c1ccc2cc(CC3CC3)ccc2c1
[C][C@][Branch1][C][O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1]
[C][=C][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][Ring1][#Branch2][=C][Ring1][=C]
0.807912
10.609694
2.459624
0.725822
3.4573
0.683319
0.807912
10.609694
0.576212
[ -1, -1 ]
[ 2, 12 ]
C[C@H](O)C1CC1
C[C@H](O)c1ccc2ccccc2c1
c1ccc2ccccc2c1
C1CC1
O=C([O-])c1nc(-c2ccccc2)n(-c2ccccc2Cl)n1
c1ccc(-c2ncnn2-c2ccccc2)cc1
[O][=C][Branch1][C][O-1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring2][Ring1][C]
[C][=C][C][=C][Branch1][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]
0.74078
8.777628
2.377098
0.749401
1.9512
0.498854
0.74078
8.777628
0.347203
[ 5, 12 ]
[ 5, 12 ]
Cc1cc(NC(=O)c2ccco2)n(C(C)C)n1
O=C(Nc1ccn[nH]1)c1ccco1
[C][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][S]
[O][=C][Branch1][=Branch2][N][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1]
0.885987
9.082562
2.301768
0.770924
2.61772
0.580488
0.885987
9.082562
0.38532
[ -1, -1 ]
[ 3, 12 ]
Cc1ccn(C(C)C)n1
Cc1cc(NC(=O)c2ccco2)[nH]n1
NC(=O)c1ccco1
CCC
O=C1C[C@@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
O=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccccc1
[O][=C][C][C@@H1][Branch1][N][N@H1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]
[O][=C][C][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.751026
10.003036
4.503999
0.141715
1.8105
0.481621
0.751026
10.003036
0.500379
[ 3, 15 ]
[ 3, 15 ]
O=C1CCC(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
O=C1C[C@@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1
OCC[C@@H]1CCCC[NH2+]1
FC(F)(F)c1ccccc1Cl
COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](Cc3ccccc3Cl)CC1)CC(C)(C)O2
O=C(N[C@H]1CCOc2ccccc21)C1CC[NH+](Cc2ccccc2)CC1
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch2]
[O][=C][Branch1][S][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
0.74245
6.467784
3.801791
0.342345
3.5621
0.696154
0.74245
6.467784
0.058473
[ 8, 15 ]
[ 8, 15 ]
NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1
COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH2+]CC1)CC(C)(C)O2
COc1ccc2c(c1)CCC(C)(C)O2
Cc1ccccc1Cl
C[C@]1(C(N)=O)CN(C(=O)c2cc3cccc(F)c3[nH]2)CCO1
O=C(c1cc2ccccc2[nH]1)N1CCOCC1
[C][C@][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][O][Ring2][Ring1][Branch1]
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1]
0.868058
8.631205
3.279739
0.491503
1.0234
0.385218
0.868058
8.631205
0.328901
[ -1, -1 ]
[ 1, 8 ]
COc1ccc(OC)c(N(CC(=O)c2ccccc2)C2=[NH+]CCCS2)c1
O=C(CN(C1=[NH+]CCCS1)c1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][=NH1+1][C][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.78711
6.353051
3.138085
0.531976
1.9666
0.50074
0.78711
6.353051
0.044131
[ 8, 9 ]
[ 8, 9 ]
O=C(CNC1=[NH+]CCCS1)c1ccccc1
COc1ccc(OC)c(NC2=[NH+]CCCS2)c1
COc1ccc(OC)cc1
CC(=O)c1ccccc1
C[C@H](CNC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccccc1
O=C(NCCc1ccccc1)c1ccccc1
[C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.853591
8.573193
2.253633
0.784676
2.5916
0.577289
0.853591
8.573193
0.321649
[ 5, 16 ]
[ 2, 10 ]
CS(=O)(=O)Nc1cccc(C(N)=O)c1
C[C@H](CNC(=O)c1ccccc1)c1ccccc1
CC(C)c1ccccc1
CS(N)(=O)=O
CCOC(=O)c1cccc(OC[C@H]2CCC[NH2+]C2)c1
c1ccc(OC[C@H]2CCC[NH2+]C2)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][=C]
[C][=C][C][=C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][=C]
0.813474
10.087475
3.437162
0.446525
1.2155
0.408746
0.813474
10.087475
0.510934
[ -1, -1 ]
[ 4, 11 ]
c1ccc(OC[C@H]2CCC[NH2+]C2)cc1
CCOC(=O)c1cccc(OC)c1
CCOC=O
C1CC[NH2+]CC1
CCOc1cc(CNc2[nH+]cc(-c3ccc(C)c(C)c3)n2C)ccc1O
c1ccc(CNc2[nH]c(-c3ccccc3)c[nH+]2)cc1
[C][C][O][C][=C][C][Branch2][Ring1][O][C][N][C][=NH1+1][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][=N][C][=C][C][=C][Ring2][Ring1][=Branch1][O]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=Ring1][O][C][=C][Ring2][Ring1][Ring1]
0.708498
7.992107
3.059342
0.554474
3.83944
0.730123
0.708498
7.992107
0.249013
[ 5, 11 ]
[ 5, 11 ]
CNc1[nH+]cc(-c2ccc(C)c(C)c2)n1C
CCOc1cc(CNc2[nH+]ccn2C)ccc1O
CCOc1ccccc1O
Cc1ccccc1C
[NH3+]C1CC[NH+](CCCc2ccccc2)CC1
c1ccc(CCC[NH+]2CCCCC2)cc1
[NH3+1][C][C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
[C][=C][C][=C][Branch1][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C]
0.710715
9.28591
4.0872
0.2608
-0.0916
0.248655
0.710715
9.28591
0.410739
[ -1, -1 ]
[ 4, 7 ]
C[C@@H]1CCCCN1C(=O)c1nnc2sc(-c3cccc(I)c3)nn12
O=C(c1nnc2sc(-c3ccccc3)nn12)N1CCCCC1
[C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=N][N][Ring1][#C][Ring1][N]
[O][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1]
0.557973
9.959185
3.148603
0.52897
3.472
0.685119
0.557973
9.959185
0.494898
[ 6, 14 ]
[ 6, 14 ]
O=Cc1nnc2sc(-c3cccc(I)c3)nn12
C[C@@H]1CCCCN1C(=O)c1nnc2scnn12
C[C@@H]1CCCCN1
Ic1ccccc1
CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(N)(=O)=O)ccc21
O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2
[C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][O]
[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1]
0.584879
6.011909
2.286502
0.775285
2.9231
0.617891
0.584879
6.011909
0.001489
[ -1, -1 ]
[ 5, 21 ]
CCn1c(SC)nc2cc(S(N)(=O)=O)ccc21
CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc21
O=CNc1ccc2c(c1)CCC2
N[SH](=O)=O
COc1ccc([C@H](O)[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1
c1ccc(C[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch1][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
0.84299
6.734956
3.864246
0.324501
1.4275
0.434712
0.84299
6.734956
0.091869
[ 7, 8 ]
[ 5, 8 ]
OC[C@H](C[NH+]1CCOCC1)c1ccccc1
COc1ccc([C@H](O)Cc2ccccc2)cc1
COc1ccccc1
C[NH+]1CCOCC1
CC(C)CNC(=O)C(=O)NCc1cccs1
c1ccsc1
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1]
[C][C][=C][S][C][=Ring1][Branch1]
0.775271
7.470826
2.038608
0.846112
1.1365
0.39907
0.775271
7.470826
0.183853
[ -1, -1 ]
[ 4, 9 ]
O=CC(=O)NCc1cccs1
CC(C)CNC(=O)C(N)=O
CC(C)CN
Cc1cccs1
COc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)c(OC)c1
O=C(Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.913513
7.308084
1.637117
0.960824
3.6181
0.703013
0.913513
7.308084
0.16351
[ -1, -1 ]
[ 5, 8 ]
COc1ccc(NC=O)cc1Cl
COc1ccc(C(N)=O)c(OC)c1
COc1cccc(OC)c1
COc1ccccc1Cl
COc1ccccc1N1C[C@@H](C(=O)Nc2cnn(C)c2)CC1=O
O=C(Nc1cn[nH]c1)[C@H]1CC(=O)N(c2ccccc2)C1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C][=O]
[O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
0.925775
11.495348
2.547009
0.700854
1.4203
0.43383
0.925775
11.495348
0.686918
[ 7, 12 ]
[ 7, 10 ]
Cn1cc(NC(=O)[C@@H]2CNC(=O)C2)cn1
COc1ccccc1N1CCCC1=O
COc1ccccc1
Cn1cc(NC=O)cn1
CCc1c(C)noc1NC(=O)c1c(C)nc2sccn12
O=C(Nc1ccno1)c1cnc2sccn12
[C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1]
[O][=C][Branch1][=Branch2][N][C][=C][C][=N][O][Ring1][Branch1][C][=C][N][=C][S][C][=C][N][Ring1][Branch2][Ring1][Branch1]
0.804725
9.200377
2.839089
0.617403
2.81534
0.604692
0.804725
9.200377
0.400047
[ -1, -1 ]
[ 7, 10 ]
Cc1nc2sccn2c1C(N)=O
CCc1c(C)noc1NC=O
CCc1conc1C
Cc1cn2ccsc2n1
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(N)=O)n2)cc1
c1ccc(-c2ccnc(-c3ccccc3)c2)cc1
[C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][C]
0.693334
8.470648
2.116923
0.823736
4.1731
0.770989
0.693334
8.470648
0.308831
[ 4, 7 ]
[ 4, 7 ]
CN(CC1CC[NH+](Cc2ccccc2)CC1)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1
O=C(CCc1ccccc1)NCC1CC[NH+](Cc2ccccc2)CC1
[C][N][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
0.651487
7.181227
4.123395
0.250459
0.4987
0.320954
0.651487
7.181227
0.147653
[ 1, 19 ]
[ 2, 19 ]
CN(C)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1
CN(CC1CC[NH+](Cc2ccccc2)CC1)C(=O)C[NH3+]
c1ccc(C[NH+]2CCCCC2)cc1
Cc1ccc(O)cc1
O=C([O-])c1cc2ccccc2c(-c2c(O)c(C(=O)[O-])cc3ccccc23)c1O
c1ccc2c(-c3cccc4ccccc34)cccc2c1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][O]
[C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2]
0.56563
10.996674
2.966836
0.580904
1.7982
0.480115
0.56563
10.996674
0.624584
[ -1, -1 ]
[ 2, 11 ]
CC(C)Oc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
O=C(Nc1ccccc1)c1ccccc1
[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.674895
7.842128
1.704273
0.941636
3.6343
0.704997
0.674895
7.842128
0.230266
[ -1, -1 ]
[ 7, 15 ]
O=CNc1cccc([N+](=O)[O-])c1
CC(C)Oc1ccc(C(=O)Nc2ccccc2)cc1
CC(C)Oc1ccccc1
O=[NH+][O-]
CNC(=O)C[C@H]1CN(C(=O)c2cn(C)cn2)Cc2ccnn21
O=C(c1c[nH]cn1)N1CCn2nccc2C1
[C][N][C][=Branch1][C][=O][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][=C][C][=N][N][Ring1][Branch1][Ring1][P]
[O][=C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2]
0.861221
10.40584
3.619971
0.394294
-0.0502
0.253725
0.861221
10.40584
0.55073
[ -1, -1 ]
[ 4, 7 ]
COc1ccc(OC)c(CNC(=O)NCCF)c1
c1ccccc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][O][C][N][C][=Branch1][C][=O][N][C][C][F][=C][Ring1][S]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.810002
9.893141
2.004273
0.855922
1.4725
0.440223
0.810002
9.893141
0.486643
[ -1, -1 ]
[ 8, 12 ]
CNC(=O)NCCF
COc1ccc(OC)c(CNC=O)c1
COc1ccc(OC)cc1
NCCF
COc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1
O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S]
[O][=C][Branch2][Ring1][N][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.76449
8.420296
3.487441
0.43216
1.1516
0.40092
0.76449
8.420296
0.302537
[ 10, 17 ]
[ 10, 16 ]
CC[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1
COc1ccccc1NC(=O)[C@@H](C)[NH+]1CCNCC1
COc1ccccc1NC=O
Cc1ccc2c(c1)OCO2
CC(C)c1nc(-c2cc(-c3ccccc3O)n[nH]2)n(-c2ccccn2)n1
c1ccc(-c2cc(-c3ncnn3-c3ccccn3)[nH]n2)cc1
[C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][NH1][Ring1][N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1]
0.589384
9.313358
2.67706
0.663697
3.5484
0.694476
0.589384
9.313358
0.41417
[ 5, 18 ]
[ 5, 18 ]
CC(C)c1ncn(-c2ccccn2)n1
CC(C)c1n[nH]c(-c2cc(-c3ccccc3O)n[nH]2)n1
Oc1ccccc1-c1cc[nH]n1
c1ccncc1
O=C(Cc1c[nH]c2ccccc12)N1C[C@H](Oc2cccc(F)c2)[C@@H](O)C1
O=C(Cc1c[nH]c2ccccc12)N1CC[C@@H](Oc2ccccc2)C1
[O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=C]
[O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
0.756589
10.662057
3.045768
0.558352
2.5002
0.566094
0.756589
10.662057
0.582757
[ 1, 14 ]
[ 1, 14 ]
O=CN1C[C@H](Oc2cccc(F)c2)[C@@H](O)C1
O=C(Cc1c[nH]c2ccccc12)N1CC[C@@H](O)C1
Cc1c[nH]c2ccccc12
Oc1cccc(F)c1
C[N@@H+](CCCOc1ccccc1)Cc1nc2ccc(Cl)cc2[nH]1
c1ccc(OCCC[NH2+]Cc2nc3ccccc3[nH]2)cc1
[C][N@@H1+1][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][NH2+1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1]
0.654063
6.771535
3.39912
0.457394
2.7001
0.590578
0.654063
6.771535
0.096442
[ 5, 12 ]
[ 2, 12 ]
C[NH+](C)Cc1nc2ccc(Cl)cc2[nH]1
C[NH+](C)CCCOc1ccccc1
CCOc1ccccc1
Clc1ccc2nc[nH]c2c1
CC(C)N(C[C@H](C)O)C(=O)c1ccc(O)cc1F
c1ccccc1
[C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.8615
10.666061
2.805527
0.626992
1.7627
0.475767
0.8615
10.666061
0.583258
[ -1, -1 ]
[ 3, 9 ]
CC(C)NC(=O)c1ccc(O)cc1F
CC(C)N(C=O)C[C@H](C)O
CC(C)O
Oc1cccc(F)c1