Datasets:
jarod0411
/
covid_linker

Dataset card Viewer Files Community
1
DockingScore
float64
6
12.2
smiles
stringlengths
23
93
scaffold_smiles
stringlengths
7
93
selfies
stringlengths
81
361
scaffold_selfies
stringlengths
31
343
sa
float64
1.31
7.01
norm_sa
float64
0
1
sol
float64
-2.95
5.28
norm_sol
float64
0
0.91
qed
float64
0.17
0.94
dock
float64
6
12.2
norm_dock
float64
0
0.78
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
80
overlap_p2
stringlengths
0
76
seperate_p1
stringlengths
0
47
seperate_p2
stringlengths
0
55
8.34431
Cc1nc(SCC(=O)N2[C@H](C)CCC[C@@H]2C)c2c(C)c(C)sc2n1
O=C(CSc1ncnc2sccc12)N1CCCCC1
[C][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1]
[O][=C][Branch1][S][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1]
3.282536
0.490704
4.49816
0.810802
0.594947
8.34431
0.293039
[ -1, -1 ]
[ 3, 7 ]
C[C@@H]1CCC[C@H](C)N1C(=O)CS
Cc1nc(SCC=O)c2c(C)c(C)sc2n1
Cc1ncc2c(C)c(C)sc2n1
C[C@@H]1CCC[C@H](C)N1
7.911638
CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C
O=C(CSc1nnc(CNC(=O)c2ccccc2)[nH]1)Nc1ccccc1
[C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=N][N][=C][Ring2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
[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]
2.659277
0.668778
4.14524
0.767577
0.459045
7.911638
0.238955
[ 5, 22 ]
[ 5, 22 ]
CCn1c(SC)nnc1[C@H](C)NC(=O)c1ccccc1C
CCc1nnc(SCC(=O)Nc2cc(C)ccc2OC)n1CC
COc1ccc(C)cc1NC=O
Cc1ccccc1C(N)=O
7.43176
CCOCc1nnc(NC(=O)[C@]2(C)CC(=O)[NH+]=C3C=C(C)C=CN32)s1
O=C1CC(C(=O)Nc2nncs2)N2C=CC=CC2=[NH+]1
[C][C][O][C][C][=N][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][=Branch1][C][=O][NH1+1][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][Ring1][=N][S][Ring2][Ring1][Branch1]
[O][=C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring2][Ring1][C]
4.35192
0.185166
-0.0432
0.254583
0.762527
7.43176
0.17897
[ -1, -1 ]
[ 3, 10 ]
CC1=CC2=[NH+]C(=O)C[C@@](C)(C(=O)Nc3nncs3)N2C=C1
CCOCc1nnc(NC=O)s1
CCOC
CC1=CC2=[NH+]C(=O)C[C@@H](C)N2C=C1
8.79283
CCCCN1C(=O)[C@](O)(CC(C)=O)c2ccccc21
O=C1Cc2ccccc2N1
[C][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][#Branch1][C][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C]
[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2]
2.637708
0.674941
2
0.504831
0.881604
8.79283
0.349104
[ -1, -1 ]
[ 3, 8 ]
8.148701
COC(=O)Cc1csc(NC(=O)CCC(=O)c2ccc(F)cc2)n1
O=C(CCC(=O)c1ccccc1)Nc1nccs1
[C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1]
[O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1]
2.048973
0.843151
2.5993
0.578232
0.612726
8.148701
0.268588
[ 8, 15 ]
[ 8, 15 ]
NC(=O)CCC(=O)c1ccc(F)cc1
COC(=O)Cc1csc(NC(=O)CCC=O)n1
COC(=O)Cc1cscn1
Fc1ccccc1
7.68305
COc1cccc(NC(=O)c2nn(C)c(C)c2Cl)c1
O=C(Nc1ccccc1)c1cc[nH]n1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1]
1.954367
0.870181
2.64282
0.583562
0.939602
7.68305
0.210381
[ -1, -1 ]
[ 6, 9 ]
Cc1c(Cl)c(C(N)=O)nn1C
COc1cccc(NC=O)c1
COc1ccccc1
Cc1c(Cl)cnn1C
8.770571
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)Nc1ccc2c(c1)OCO2
O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2
[O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
2.114921
0.824308
2.3609
0.549033
0.77037
8.770571
0.346321
[ 6, 15 ]
[ 6, 15 ]
O=C(Cn1ncnn1)Nc1ccc2c(c1)OCO2
NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
Clc1ccccc1
c1ccc2c(c1)OCO2
7.82944
CCCS(=O)(=O)c1nnc(/N=C(\O)c2cccc(OC)c2)s1
C(=Nc1nncs1)c1ccccc1
[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][C][/N][=C][Branch1][C][\O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring1][S]
[C][=Branch1][=Branch2][=N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.685133
0.661391
2.3667
0.549744
0.639098
7.82944
0.22868
[ 5, 10 ]
[ 5, 12 ]
COc1cccc(/C(O)=N/c2nncs2)c1
CCCS(=O)(=O)c1nnc(/N=C\O)s1
CCC[SH](=O)=O
COc1ccccc1
8.64059
O=C(NCCSCc1ccccc1F)C1CC1
O=C(NCCSCc1ccccc1)C1CC1
[O][=C][Branch1][#C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1]
[O][=C][Branch1][=C][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
1.906304
0.883913
2.5851
0.576493
0.78951
8.64059
0.330074
[ -1, -1 ]
[ 1, 6 ]
NCCSCc1ccccc1F
CSCCNC(=O)C1CC1
O=CC1CC1
Fc1ccccc1
8.86524
CCCC(=O)Nc1cccc(C(=O)NC2CCN(c3ccc(Cl)nn3)CC2)c1
O=C(NC1CCN(c2cccnn2)CC1)c1ccccc1
[C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.175658
0.806955
3.2674
0.66006
0.775209
8.86524
0.358155
[ 5, 17 ]
[ 10, 17 ]
O=CNC1CCN(c2ccc(Cl)nn2)CC1
CCCC(=O)Nc1cccc(C(=O)NC2CCNCC2)c1
CCCC(=O)Nc1ccccc1
Clc1cccnn1
10.344254
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cccc(C)c1
O=C(COc1ccccc1)NCCc1c[nH]c2ccccc12
[C][O][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
2.449674
0.728665
2.75562
0.597378
0.630286
10.344254
0.543032
[ 5, 15 ]
[ 5, 15 ]
COC(=O)[C@H](C)NC(=O)COc1cccc(C)c1
COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
c1ccc2[nH]ccc2c1
Cc1cccc(OCC=O)c1
7.209184
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
O=S(=O)(Cn1nnnc1C[NH+]1CCN(c2ccccc2)CC1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][P][S][=Branch1][C][=O][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][NH1+1][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring2][C]
[O][=S][=Branch1][C][=O][Branch2][Ring1][N][C][N][N][=N][N][=C][Ring1][Branch1][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.904741
0.312931
1.42332
0.4342
0.36329
7.209184
0.151148
[ 7, 21 ]
[ 13, 21 ]
CC(C)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)[NH+]2CCNCC2)cc1
Cc1ccc(S(=O)(=O)Cn2cnnn2)cc1
O=[N+]([O-])c1ccccc1
7.401584
O=C([O-])c1ccc(-n2ncc3c2N=C(O)CS[C@@H]3c2ccc(F)cc2F)cc1
C1=Nc2c(cnn2-c2ccccc2)[C@@H](c2ccccc2)SC1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][S][C@@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][=Branch2]
[C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][=Branch1]
3.753545
0.35613
2.9382
0.61974
0.730091
7.401584
0.175198
[ 6, 17 ]
[ 6, 17 ]
OC1=Nc2[nH]ncc2[C@@H](c2ccc(F)cc2F)SC1
O=C([O-])c1ccc(-n2ncc3c2N=C(O)CSC3)cc1
O=C([O-])c1ccccc1
Fc1cccc(F)c1
10.056368
O=C(NC1CCC(F)(F)CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
O=C(NC1CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1
[O][=C][Branch1][S][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N]
[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
2.802543
0.627845
2.8727
0.611718
0.919801
10.056368
0.507046
[ 10, 15 ]
[ 1, 15 ]
O=C[C@H]1CC(=O)N(c2ccc(F)cc2)C1
O=C1C[C@H](C(=O)NC2CCC(F)(F)CC2)CN1
NC1CCC(F)(F)CC1
Fc1ccccc1
10.10635
O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc(F)cc1
O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccccc1
[O][=C][Branch1][P][C][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch1][P][C][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.470132
0.722819
2.554
0.572684
0.915122
10.10635
0.513294
[ -1, -1 ]
[ 2, 14 ]
6.297052
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1
O=C(Nc1nc2ccccc2s1)c1ccncn1
[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][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][=N][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1]
2.631748
0.676644
2.5792
0.57577
0.538012
6.297052
0.037131
[ 5, 14 ]
[ 5, 14 ]
CS(=O)(=O)c1ccc2nc(NC(=O)c3ncncc3Cl)sc2c1
CCCS(=O)(=O)c1ncc(Cl)c(C(N)=O)n1
CCC[SH](=O)=O
CS(=O)(=O)c1ccc2ncsc2c1
9.489787
Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3C)CC2=O)cc1C
O=C(NC1CCCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1
[C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C]
[O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
3.004647
0.570101
3.35124
0.670329
0.924844
9.489787
0.436223
[ 4, 10 ]
[ 4, 9 ]
C[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CNC(=O)C1
Cc1ccc(N2C[C@H](C=O)CC2=O)cc1C
Cc1ccccc1C
C[C@H]1CCCC[C@@H]1N
8.982347
CCNc1ncc(C(=O)N2CCCC[C@@H]2CCc2cccs2)cn1
O=C(c1cncnc1)N1CCCC[C@@H]1CCc1cccs1
[C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1]
2.882302
0.605057
3.5974
0.700478
0.869765
8.982347
0.372793
[ 6, 14 ]
[ 6, 14 ]
O=CN1CCCC[C@@H]1CCc1cccs1
CCNc1ncc(C(=O)N2CCCCC2)cn1
CCNc1ncccn1
CCc1cccs1
8.264894
Cc1cc(C(=O)[O-])cc(S(=O)(=O)N[C@@H](C)C2CCOCC2)c1C
O=S(=O)(NCC1CCOCC1)c1ccccc1
[C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.290363
0.488468
0.76034
0.352999
0.853644
8.264894
0.283112
[ 8, 14 ]
[ 8, 12 ]
C[C@H](N[SH](=O)=O)C1CCOCC1
Cc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1C
Cc1ccc(C(=O)[O-])cc1C
CCC1CCOCC1
8.707403
COc1ccc(OC)c(NC(=O)/C(=C\c2ccco2)c2ccccc2)c1
O=C(Nc1ccccc1)/C(=C\c1ccco1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.109636
0.825818
4.4761
0.8081
0.666846
8.707403
0.338425
[ 8, 12 ]
[ 8, 12 ]
NC(=O)/C(=C\c1ccco1)c1ccccc1
COc1ccc(OC)c(NC(=O)Cc2ccccc2)c1
COc1ccc(OC)cc1
Cc1ccco1
7.355471
CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OCCSCC
S=C1NC=C[C@@H](c2ccccc2)N1
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][N][C][=Branch1][C][=S][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][S][C][C]
[S][=C][N][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N]
2.984241
0.575931
3.1744
0.64867
0.407996
7.355471
0.169434
[ 8, 16 ]
[ 8, 16 ]
CCSCCOC(=O)C1=C(C)NC(=S)NC1
CCOc1ccccc1[C@@H]1C=C(C)NC(=S)N1
CCOc1ccccc1
CCSCCOC=O
9.191625
Cc1cc(-c2nn3c(Cc4cc(F)cc(F)c4)nnc3s2)n[nH]1
c1ccc(Cc2nnc3sc(-c4cc[nH]n4)nn23)cc1
[C][C][=C][C][Branch2][Ring1][=C][C][=N][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][=C][Ring1][=C][S][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][N][=C][S][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=N][N][Ring1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2]
2.799356
0.628755
2.75332
0.597096
0.626068
9.191625
0.398953
[ 3, 8 ]
[ 3, 8 ]
Fc1cc(F)cc(Cc2nnc3scnn23)c1
Cc1cc(-c2nn3c(C)nnc3s2)n[nH]1
Cc1ccn[nH]1
Fc1cccc(F)c1
11.068617
Cn1c(O)nnc1C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc[nH]1
O=C(N[C@H]1CCCC[C@H]1Cc1nnc[nH]1)c1ccc[nH]1
[C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1]
[O][=C][Branch2][Ring1][C][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1]
3.620726
0.394078
1.3801
0.428906
0.794805
11.068617
0.633577
[ 7, 14 ]
[ 7, 16 ]
O=C(NC1CCCCC1)c1ccc[nH]1
Cn1c(O)nnc1C[C@@H]1CCCC[C@@H]1NC=O
Cc1nnc(O)n1C
c1cc[nH]c1
7.429597
Cc1occc1C(=O)Nc1ccc(N2CCCC2)cn1
O=C(Nc1ccc(N2CCCC2)cn1)c1ccoc1
[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O][C][C][=C][O][C][=Ring1][Branch1]
2.138978
0.817435
2.83552
0.607164
0.9322
7.429597
0.1787
[ -1, -1 ]
[ 7, 12 ]
Nc1ccc(N2CCCC2)cn1
Cc1occc1C(=O)Nc1ccccn1
Cc1occc1C=O
C1CCNC1
9.784277
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1
[O][=C][Branch2][Ring1][=Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][N][C][=N][NH1][C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S]
[O][=C][Branch2][Ring1][=Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][N][C][=N][NH1][C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S]
3.18555
0.518414
2.5406
0.571043
0.289604
9.784277
0.473035
[ 1, 22 ]
[ 3, 21 ]
CCC(=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc[nH]n1
O=C1CNC(=O)c2ccccc2N1
CCc1c[nH]c2ccccc12
10.052614
Cn1cc([C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)[N+](=O)[O-])c2ccccc21
O=C(C[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1
[C][N][C][=C][Branch2][Ring1][S][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.133327
0.533335
4.8384
0.852474
0.27143
10.052614
0.506577
[ 3, 11 ]
[ 3, 11 ]
O=C(c1ccccc1)[C@@H](Cc1ccccc1)[N+](=O)[O-]
Cn1cc([C@@H](C[N+](=O)[O-])c2ccccc2)c2ccccc21
Cn1ccc2ccccc21
O=Cc1ccccc1
10.866247
NC(=O)CSc1nnc(COc2ccccc2)n1CCc1ccccc1
c1ccc(CCn2cnnc2COc2ccccc2)cc1
[N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1]
2.000913
0.856882
2.6772
0.587773
0.58725
10.866247
0.608281
[ 8, 18 ]
[ 8, 18 ]
NC(=O)CSc1nncn1CCc1ccccc1
Cn1c(COc2ccccc2)nnc1SCC(N)=O
COc1ccccc1
Cc1ccccc1
7.216562
C[C@H](Sc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)C(N)=O
c1ccc(-c2nncn2-c2ccccc2)cc1
[C][C@H1][Branch2][Ring2][=Branch1][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O]
[C][=C][C][=C][Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P]
2.760857
0.639755
4.5724
0.819895
0.606228
7.216562
0.15207
[ 2, 14 ]
[ 2, 14 ]
FC(F)(F)c1ccccc1-n1cnnc1-c1cccc(Cl)c1
C[C@H](Sc1nnc(-c2cccc(Cl)c2)[nH]1)C(N)=O
C[C@H](S)C(N)=O
FC(F)(F)c1ccccc1
6.506039
O=C(Nn1cnnc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
O=C(Nc1ccc(C(=O)Nn2cnnc2)cc1)c1ccccc1
[O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P]
[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.220451
0.794157
3.2211
0.654389
0.731898
6.506039
0.063255
[ 1, 12 ]
[ 7, 14 ]
O=C(Nc1ccccc1)c1ccc(Cl)cc1Cl
O=CNc1ccc(C(=O)Nn2cnnc2)cc1
O=CNn1cnnc1
Clc1cccc(Cl)c1
9.775885
C=C(C)C[NH+]1CCN(c2ccc(O)cc2)CC1
c1ccc(N2CC[NH2+]CC2)cc1
[C][=C][Branch1][C][C][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
[C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N]
3.721368
0.365324
0.6732
0.342326
0.751265
9.775885
0.471986
[ -1, -1 ]
[ 3, 7 ]
Oc1ccc(N2CC[NH2+]CC2)cc1
C=C(C)C[NH+]1CCNCC1
C=C(C)C
Oc1ccccc1
10.020492
O=C1c2cccc(N3CC[NH+](C/C=C\c4ccccc4)CC3)c2C(=O)N1Cc1ccccc1F
O=C1c2cccc(N3CC[NH+](C/C=C\c4ccccc4)CC3)c2C(=O)N1Cc1ccccc1
[O][=C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][NH1+1][Branch1][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][NH1+1][Branch1][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.210759
0.511212
3.0402
0.632233
0.580323
10.020492
0.502562
[ 6, 25 ]
[ 6, 10 ]
C(=C\c1ccccc1)\C[NH+]1CCNCC1
O=C1c2cccc(N3CC[NH2+]CC3)c2C(=O)N1Cc1ccccc1F
O=C1c2ccccc2C(=O)N1Cc1ccccc1F
C/C=C\c1ccccc1
9.46072
O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCCc1ccccc1F
O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCCc1ccccc1
[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.664347
0.381615
1.212
0.408318
0.74119
9.46072
0.43259
[ 2, 16 ]
[ 6, 14 ]
O=C(Cn1cccn1)NCCCc1ccccc1F
NC(=O)Cn1ccc([C@@H]2CCC[NH2+]C2)n1
C1CC[NH2+]CC1
CCCc1ccccc1F
7.469344
O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
O=C(COc1ccccc1)N1CCN(c2ccccc2)CC1
[O][=C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.090908
0.831169
3.3412
0.669099
0.559352
7.469344
0.183668
[ 1, 20 ]
[ 1, 13 ]
COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
O=C(COc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2)CC1
O=CN1CCN(c2ccccc2)CC1
O=[NH+][O-]
11.606504
CC[C@@H](C)[C@@H](NC(=O)c1cccnc1)c1nc2ccccc2[nH]1
O=C(NCc1nc2ccccc2[nH]1)c1cccnc1
[C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
[O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.880694
0.605516
3.4751
0.685499
0.757841
11.606504
0.700813
[ 7, 13 ]
[ 5, 13 ]
CC[C@@H](C)[C@@H](N)c1nc2ccccc2[nH]1
CC[C@@H](C)CNC(=O)c1cccnc1
O=Cc1cccnc1
c1ccc2[nH]cnc2c1
7.24118
CC[C@@H](C)c1ccc(C(=O)CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
O=C(CN1C(=O)C(=O)N(c2ccccc2)C1=O)c1ccccc1
[C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.624541
0.678702
3.3868
0.674684
0.40832
7.24118
0.155148
[ 7, 16 ]
[ 7, 16 ]
COc1ccc(N2C(=O)C(=O)N(CC=O)C2=O)cc1
CC[C@@H](C)c1ccc(C(=O)CN2C(=O)NC(=O)C2=O)cc1
CC[C@@H](C)c1ccccc1
COc1ccccc1
10.303059
O=C(CCc1ccccc1Br)N[C@H](CN1C(=O)COC1=O)c1ccccc1
O=C(CCc1ccccc1)N[C@H](CN1C(=O)COC1=O)c1ccccc1
[O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][O][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][O][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.799254
0.628785
3.218
0.65401
0.730821
10.303059
0.537882
[ 1, 12 ]
[ 1, 12 ]
O=CN[C@H](CN1C(=O)COC1=O)c1ccccc1
O=C(CCc1ccccc1Br)NCc1ccccc1
CCc1ccccc1Br
CN1C(=O)COC1=O
10.183007
Cn1cc(C[N@@H+]2CCOC[C@@]3(C[C@@H](CNc4cccc(F)c4)CO3)C2)cn1
c1ccc(NC[C@H]2CO[C@]3(COCC[N@@H+](Cc4cn[nH]c4)C3)C2)cc1
[C][N][C][=C][Branch2][Ring2][Ring2][C][N@@H1+1][C][C][O][C][C@@][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][O][Ring1][=C][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][#C][N][C][C@H1][C][O][C@][Branch2][Ring1][Ring1][C][O][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=N][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2]
5.081376
0
0.8617
0.365413
0.814153
10.183007
0.522876
[ 3, 14 ]
[ 4, 12 ]
Fc1cccc(NC[C@H]2CO[C@@]3(C[NH2+]CCOC3)C2)c1
Cn1cc(C[N@@H+]2CCOC[C@@]3(CCCO3)C2)cn1
Cc1cnn(C)c1
CNc1cccc(F)c1
7.121037
COc1ccc(N(CCCC(=O)N2CCC(C(N)=O)CC2)S(C)(=O)=O)cc1Cl
O=C(CCCNc1ccccc1)N1CCCCC1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][Branch2][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2][Cl]
[O][=C][Branch1][=N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
2.343041
0.759131
1.6187
0.45813
0.671977
7.121037
0.14013
[ 5, 11 ]
[ 5, 11 ]
CS(=O)(=O)NCCCC(=O)N1CCC(C(N)=O)CC1
COc1ccc(N(CCCC=O)S(C)(=O)=O)cc1Cl
COc1ccccc1Cl
NC(=O)C1CCNCC1
7.100718
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.987191
0.575088
2.6829
0.588471
0.515112
7.100718
0.13759
[ 8, 20 ]
[ 8, 20 ]
CCNC(=O)[C@@H](CC)NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(C)=O
COc1ccc(C)cc1
CS(=O)(=O)Nc1ccc(F)c(F)c1
9.768655
C[N@@H+](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCC1
O=C(C[NH2+]CC(=O)NC1CCCC1)Nc1ccccc1
[C][N@@H1+1][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch1][S][C][NH2+1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.792152
0.345099
1.76458
0.475997
0.658962
9.768655
0.471082
[ 2, 19 ]
[ 5, 17 ]
C[N@@H+](CC(N)=O)CC(=O)NC1(C#N)CCCC1
C[NH+](C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
FC(F)(F)c1ccccc1Cl
N#CC1(NC=O)CCCC1
6.407426
C[NH+](C)CCn1cnc2cc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)ccc21
O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)Nc2ccc3[nH]cnc3c2)CC1
[C][NH1+1][Branch1][C][C][C][C][N][C][=N][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][S][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N]
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C]
3.124478
0.535863
2.5817
0.576076
0.569407
6.407426
0.050928
[ 10, 17 ]
[ 10, 17 ]
NC(=O)[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1
C[NH+](C)CCn1cnc2cc(NC(=O)C3CCCCC3)ccc21
C[NH+](C)CCn1cnc2ccccc21
CN1Cc2ccccc2C1=O
6.139984
O=C([O-])c1conc1-c1ccc(Br)cc1
c1ccc(-c2ccon2)cc1
[O][=C][Branch1][C][O-1][C][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][O]
2.838347
0.617615
1.4676
0.439623
0.825822
6.139984
0.017498
[ -1, -1 ]
[ 2, 7 ]
Brc1ccc(-c2ccon2)cc1
O=C([O-])c1cnoc1
O=C[O-]
Brc1ccccc1
10.577206
Cc1cc(C)cc(NC(=O)[C@@H](Nc2cccc(C(=O)NC3CC3)c2)c2ccccc2)c1
O=C(NC1CC1)c1cccc(N[C@H](C(=O)Nc2ccccc2)c2ccccc2)c1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C]
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1]
2.512752
0.710642
4.98754
0.87074
0.511165
10.577206
0.572151
[ 9, 11 ]
[ 7, 11 ]
O=C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)c1ccccc1
Cc1cc(C)cc(NC(=O)[C@@H](N)c2ccccc2)c1
Cc1cc(C)cc(N)c1
O=C(NC1CC1)c1ccccc1
6.655382
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccc([N+](=O)[O-])cc1
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1
[O][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.763773
0.353208
3.4255
0.679424
0.369815
6.655382
0.081923
[ -1, -1 ]
[ 2, 28 ]
CC(=O)Nc1ccc([N+](=O)[O-])cc1
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Nc1ccccc1
O=C1NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12
O=[NH+][O-]
6.803116
COc1ccc(C(=O)Nc2cc(NC(C)=O)c(OC)cc2OC)cc1
O=C(Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][O][C][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.778552
0.920414
2.9231
0.617891
0.841396
6.803116
0.10039
[ -1, -1 ]
[ 7, 11 ]
7.212869
CCCn1c(C[NH+]2CCCCC2)nc2cc(NC(=O)COc3ccc(OC)cc3)ccc21
O=C(COc1ccccc1)Nc1ccc2[nH]c(C[NH+]3CCCCC3)nc2c1
[C][C][C][N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=N]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S]
3.077897
0.549172
3.0412
0.632355
0.539943
7.212869
0.151609
[ 5, 15 ]
[ 4, 16 ]
CCCn1cnc2cc(NC(=O)COc3ccc(OC)cc3)ccc21
CCCn1c(C[NH+]2CCCCC2)nc2cc(N)ccc21
C[NH+]1CCCCC1
COc1ccc(OCC=O)cc1
9.971707
COC(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1
O=C(Nc1ccccc1)c1ccccc1OCc1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.605491
0.96986
4.3045
0.787083
0.664838
9.971707
0.496463
[ 7, 16 ]
[ 7, 16 ]
8.578904
COc1ccc(N2C(=O)N=C([O-])/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1
O=C1N=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N1c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][/C][=Branch2][Ring1][#Branch2][=C][/C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][Ring1][=C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C]
[O][=C][N][=C][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.123068
0.536266
1.6277
0.459232
0.56135
8.578904
0.322363
[ 5, 17 ]
[ 5, 13 ]
O=C1N=C([O-])/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1
C=C1C(=O)N(c2ccc(OC)cc2)C(=O)N=C1[O-]
COc1ccccc1
O=C([O-])c1cccc(-c2ccco2)c1
6.672015
CC(C)(C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)c1ccc(F)cc1
O=C(Cc1ccccc1)N1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O
[C][C][Branch1][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O]
2.81702
0.623709
3.2165
0.653826
0.768088
6.672015
0.084002
[ 2, 14 ]
[ 4, 14 ]
6.423588
COC(=O)c1ccccc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
O=C(Nc1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
1.878007
0.891998
3.5261
0.691745
0.534281
6.423588
0.052948
[ 12, 16 ]
[ 9, 16 ]
8.477992
O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Cl)cc2)N1C[C@@H]1CCCO1
O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccccc2)N1C[C@@H]1CCCO1
[O][=C][C][NH1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1]
[O][=C][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1]
3.223549
0.507557
4.1599
0.769372
0.677775
8.477992
0.309749
[ 14, 22 ]
[ 14, 22 ]
O=C1c2[nH]nc(-c3ccccc3O)c2CN1C[C@@H]1CCCO1
O=C1N[C@H](c2ccc(Cl)cc2)c2c(-c3ccccc3O)n[nH]c21
Clc1ccccc1
C[C@@H]1CCCO1
9.799842
CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccco1
O=C(Nc1coc2ccccc12)c1ccco1
[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1]
[O][=C][Branch1][#C][N][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1]
2.104435
0.827304
3.4548
0.683012
0.746014
9.799842
0.47498
[ -1, -1 ]
[ 4, 14 ]
9.411622
Cc1nccn1CC[N@@H+](C)CCCc1ccccc1
c1ccc(CCC[NH2+]CCn2ccnc2)cc1
[C][C][=N][C][=C][N][Ring1][Branch1][C][C][N@@H1+1][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][=C][C][C][C][NH2+1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P]
3.612222
0.396508
1.33902
0.423875
0.795305
9.411622
0.426453
[ 6, 12 ]
[ 5, 10 ]
CC[N@@H+](C)CCCc1ccccc1
Cc1nccn1CC[NH+](C)C
Cc1ncc[nH]1
CCc1ccccc1
6.917802
Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1
O=C1NC(=O)/C(=C\c2ccn(-c3ccc(OCc4ccccc4)cc3)c2)S1
[C][C][=C][C][Branch2][Ring1][Branch1][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][Ring1][#Branch2][=O][=C][Branch1][C][C][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][S]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][P][=C][\C][C][=C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][#Branch2]
2.797252
0.629357
3.33102
0.667852
0.470502
6.917802
0.114725
[ 4, 18 ]
[ 4, 18 ]
Cc1cc(C)n(-c2ccc(OCc3ccccc3C#N)cc2)c1C
Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)[nH]1
O=C([O-])CN1C(=O)CSC1=O
N#Cc1ccccc1COc1ccccc1
8.212712
CC(=O)c1cccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c1
O=C(Nc1ccccc1)c1ccccc1
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][Cl][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.856674
0.898093
3.1664
0.64769
0.794753
8.212712
0.276589
[ -1, -1 ]
[ 7, 13 ]
CS(=O)(=O)Nc1ccc(Cl)c(C(N)=O)c1
CC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
CC(=O)c1ccccc1
CS(N)(=O)=O
9.833108
CC(C)C[NH+]1CC2(CCN(C(=O)c3cscn3)C2)C1
O=C(c1cscn1)N1CCC2(C[NH2+]C2)C1
[C][C][Branch1][C][C][C][NH1+1][C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][N][C][Ring1][#C]
[O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][Branch1][=Branch1][C][NH2+1][C][Ring1][Ring2][C][Ring1][Branch2]
4.308831
0.197477
0.5299
0.324775
0.876905
9.833108
0.479138
[ -1, -1 ]
[ 3, 9 ]
7.710189
Cc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1F
O=S(=O)(NCCCn1ccnc1)c1ccccc1
[C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][F]
[O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.179141
0.80596
1.69922
0.467992
0.825429
7.710189
0.213774
[ 3, 9 ]
[ 3, 7 ]
O=[SH](=O)NCCCn1ccnc1
Cc1cc(S(N)(=O)=O)ccc1F
Cc1ccccc1F
CCCn1ccnc1
6.905389
COCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cn1
O=C(Nc1cccnc1)C1(c2ccccc2)CCCC1
[C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O]
2.44338
0.730463
4.8641
0.855622
0.663626
6.905389
0.113174
[ 8, 12 ]
[ 8, 12 ]
NC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1
COCCOc1ccc(NC(=O)C2CCCC2)cn1
COCCOc1ccccn1
Clc1cccc(Cl)c1
11.241796
Cc1cccc2[nH]c(CNC(=O)[C@H](C)[NH+]3CCCC3)nc12
O=C(C[NH+]1CCCC1)NCc1nc2ccccc2[nH]1
[C][C][=C][C][=C][C][NH1][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][C][Ring2][Ring1][Ring2][=Ring1][S]
[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
4.046891
0.272317
0.55472
0.327815
0.769076
11.241796
0.655225
[ -1, -1 ]
[ 7, 13 ]
CNC(=O)[C@H](C)[NH+]1CCCC1
CCC(=O)NCc1nc2c(C)cccc2[nH]1
Cc1cccc2[nH]cnc12
C1CC[NH2+]C1
9.175889
Cc1ccc(C2=CCN(c3cnnc(O)c3Cl)CC2)cc1
C1=C(c2ccccc2)CCN(c2ccnnc2)C1
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][N][Branch1][=N][C][=C][N][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2]
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
2.674094
0.664545
3.43772
0.680921
0.922935
9.175889
0.396986
[ 4, 8 ]
[ 4, 8 ]
Oc1nncc(N2CC=CCC2)c1Cl
Cc1ccc(C2=CCNCC2)cc1
Cc1ccccc1
Oc1nnccc1Cl
6.608666
C[C@@H](O)CNc1ncnc2c1c(Br)nn2C(C)(C)C
c1ncc2cn[nH]c2n1
[C][C@@H1][Branch1][C][O][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C]
[C][=N][C][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2]
3.289774
0.488636
2.1365
0.521549
0.902746
6.608666
0.076083
[ -1, -1 ]
[ 4, 14 ]
CC(C)(C)n1nc(Br)c2cncnc21
C[C@@H](O)CNc1ncnc2[nH]nc(Br)c12
C[C@@H](O)CN
CC(C)C
11.182568
O=C(CC[C@@H]1CCC[N@H+](CC2CC2)C1)N1CC[NH+](Cc2ccccc2)CC1
O=C(CC[C@@H]1CCC[N@H+](CC2CC2)C1)N1CC[NH+](Cc2ccccc2)CC1
[O][=C][Branch2][Ring1][Ring1][C][C][C@@H1][C][C][C][N@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
[O][=C][Branch2][Ring1][Ring1][C][C][C@@H1][C][C][C][N@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
4.942441
0.016445
0.3988
0.308718
0.713852
11.182568
0.647821
[ 1, 17 ]
[ 3, 17 ]
CCC(=O)N1CC[NH+](Cc2ccccc2)CC1
O=C(CC[C@@H]1CCC[N@H+](CC2CC2)C1)N1CC[NH2+]CC1
C1CC[NH+](CC2CC2)CC1
Cc1ccccc1
7.771307
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@]2(C[NH3+])CO)cc1
O=S(=O)(c1ccccc1)[C@H]1C[C@H]1c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@][Ring1][#Branch2][Branch1][Ring1][C][NH3+1][C][O][C][=C][Ring2][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.866398
0.323886
1.80872
0.481403
0.846179
7.771307
0.221413
[ 4, 9 ]
[ 7, 9 ]
[NH3+]C[C@@]1(CO)C[C@@H]1c1ccc(Cl)cc1
Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C[NH3+])CO)cc1
Cc1ccc([SH](=O)=O)cc1
Clc1ccccc1
10.025493
CC[NH+]1CCN(Cc2ccccc2CNC(=O)Cc2cccc(OC)c2)CC1
O=C(Cc1ccccc1)NCc1ccccc1CN1CC[NH2+]CC1
[C][C][NH1+1][C][C][N][Branch2][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][NH2+1][C][C][Ring1][=Branch1]
2.964411
0.581597
1.2745
0.415973
0.722976
10.025493
0.503187
[ 5, 16 ]
[ 5, 16 ]
COc1cccc(CC(=O)NCc2ccccc2C)c1
CC[NH+]1CCN(Cc2ccccc2CNC=O)CC1
CC[NH+]1CCNCC1
COc1cccc(C)c1
6.655575
CC(C)Cc1nc(C[NH+]2CCC3(CCC(=O)N(CC4CC4)C3)CC2)no1
O=C1CCC2(CC[NH+](Cc3ncon3)CC2)CN1CC1CC1
[C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][#C][C][NH1+1][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1]
[O][=C][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][C][C][Ring1][N][C][N][Ring1][P][C][C][C][C][Ring1][Ring1]
4.328077
0.191978
1.4656
0.439378
0.833313
6.655575
0.081947
[ -1, -1 ]
[ 7, 16 ]
O=C1CCC2(CC[NH2+]CC2)CN1CC1CC1
CC(C)Cc1nc(C[NH+]2CCC3(CCC(=O)NC3)CC2)no1
Cc1noc(CC(C)C)n1
CC1CC1
10.433204
COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1
O=C(Nc1ccccc1)[C@H](Oc1ccccc1)c1ccccc1
[C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.49379
0.71606
4.94252
0.865226
0.651104
10.433204
0.554151
[ 9, 13 ]
[ 10, 13 ]
Cc1ccc(C)c(NC(=O)Cc2ccccc2)c1
COc1cc(C#N)ccc1O[C@@H](C=O)c1ccccc1
COc1cc(C#N)ccc1O
Cc1ccc(C)c(N)c1
7.274635
COc1cc(C(=O)NC(C)C)cc(OC)c1OC
c1ccccc1
[C][O][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.710753
0.939785
1.8506
0.486532
0.869718
7.274635
0.159329
[ -1, -1 ]
[ 4, 7 ]
CC(C)NC=O
COc1cc(C(N)=O)cc(OC)c1OC
COc1cccc(OC)c1OC
CCC
10.700377
OCc1ccc(C[N@@H+]2CCC[C@H](CCc3ccc(F)cc3F)C2)o1
c1ccc(CC[C@H]2CCC[N@@H+](Cc3ccco3)C2)cc1
[O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][S][O][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2]
4.212927
0.224878
2.4778
0.563351
0.850458
10.700377
0.587547
[ 6, 13 ]
[ 6, 11 ]
Fc1ccc(CC[C@H]2CCC[NH2+]C2)c(F)c1
OCc1ccc(C[NH+]2CCCCC2)o1
Cc1ccc(CO)o1
CCc1ccc(F)cc1F
10.294005
COc1ccccc1NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl
O=C(C[N@@H+]1CCC[C@@H]1C(=O)Nc1ccccc1)Nc1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
[O][=C][Branch2][Ring1][=Branch1][C][N@@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.746778
0.358063
2.6265
0.581564
0.669236
10.294005
0.536751
[ 10, 19 ]
[ 11, 18 ]
O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCC[NH2+]1
COc1ccccc1NC(=O)C[N@@H+]1CCC[C@@H]1C=O
COc1ccccc1NC(C)=O
Nc1cc(Cl)ccc1Cl
6.575905
Cc1cc(C(=O)Nc2cnns2)nn1C(C)(C)C
O=C(Nc1cnns1)c1cc[nH]n1
[C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=C][N][=N][S][Ring1][Branch1][=N][N][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C]
[O][=C][Branch1][=Branch2][N][C][=C][N][=N][S][Ring1][Branch1][C][C][=C][NH1][N][=Ring1][Branch1]
3.061307
0.553912
2.05032
0.510994
0.901593
6.575905
0.071988
[ -1, -1 ]
[ 3, 13 ]
Cc1ccnn1C(C)(C)C
Cc1cc(C(=O)Nc2cnns2)n[nH]1
O=CNc1cnns1
CC(C)C
7.193097
COc1ccc(/C=C\C(=O)NCc2ccc(N3CCCC3)cc2)c(OC)c1OC
O=C(/C=C\c1ccccc1)NCc1ccc(N2CCCC2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][\C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O][C]
[O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
2.164492
0.810145
3.6422
0.705965
0.690571
7.193097
0.149137
[ 5, 11 ]
[ 5, 11 ]
C=CC(=O)NCc1ccc(N2CCCC2)cc1
CNC(=O)/C=C\c1ccc(OC)c(OC)c1OC
COc1cccc(OC)c1OC
c1ccc(N2CCCC2)cc1
8.805843
CC[C@H](C(=O)Nc1ccccc1)[N@@H+](C)Cc1ncon1
O=C(C[NH2+]Cc1ncon1)Nc1ccccc1
[C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N@@H1+1][Branch1][C][C][C][C][N][=C][O][N][=Ring1][Branch1]
[O][=C][Branch1][O][C][NH2+1][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.112331
0.25362
0.5016
0.321309
0.805097
8.805843
0.35073
[ 5, 11 ]
[ 2, 13 ]
CCC[N@@H+](C)Cc1ncon1
CC[C@@H]([NH2+]C)C(=O)Nc1ccccc1
O=CNc1ccccc1
Cc1ncon1
7.539972
CCCCCc1nn2c(C)c(-c3ccccc3)nc2s1
c1ccc(-c2cn3ncsc3n2)cc1
[C][C][C][C][C][C][=N][N][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][S][Ring1][#C]
[C][=C][C][=C][Branch1][=N][C][=C][N][N][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C]
2.23586
0.789754
4.49892
0.810895
0.646089
7.539972
0.192496
[ -1, -1 ]
[ 4, 10 ]
Cc1c(-c2ccccc2)nc2scnn12
CCCCCc1nn2c(C)cnc2s1
CCCCC
c1ccccc1
10.664618
Cc1ccc(C)c([C@@H](NC(=O)N(C)CC[NH+](C)C)c2cccnc2)c1
c1ccc(Cc2cccnc2)cc1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N]
3.596965
0.400867
1.57374
0.452623
0.837985
10.664618
0.583077
[ 6, 10 ]
[ 6, 10 ]
CN(CC[NH+](C)C)C(=O)NCc1cccnc1
Cc1ccc(C)c([C@@H](NC=O)c2cccnc2)c1
Cc1ccc(C)cc1
CNCC[NH+](C)C
10.859882
COc1ccc(NC(=O)[C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)cc1
O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1
[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1]
2.473331
0.721905
3.9864
0.748122
0.651272
10.859882
0.607485
[ 8, 17 ]
[ 8, 17 ]
O=C(CCc1c[nH]c2ccccc12)N1CCCCC1
CCC(=O)N1CCC[C@H](C(=O)Nc2ccc(OC)cc2)C1
COc1ccc(NC=O)cc1
c1ccc2[nH]ccc2c1
8.19481
Cc1nn(C)cc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cn(C)nc2C)CC1
O=C(NCc1cn[nH]c1)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][S]
[O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][=C]
3.025376
0.564178
1.04854
0.388297
0.796662
8.19481
0.274351
[ 6, 18 ]
[ 8, 15 ]
Cc1nn(C)cc1S(=O)(=O)N1CCC(C(N)=O)CC1
Cc1nn(C)cc1[C@@H](C)NC(=O)C1CCNCC1
CCc1cn(C)nc1C
Cc1nn(C)cc1[SH](=O)=O
8.668617
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1C
O=C(CSc1nnc(CNC(=O)c2ccccc2)[nH]1)Nc1ccccc1
[C][=C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
[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]
2.624986
0.678575
3.99432
0.749092
0.391816
8.668617
0.333577
[ 5, 20 ]
[ 5, 20 ]
C=CCn1c(S)nnc1[C@H](C)NC(=O)c1ccccc1C
C=CCn1c(CC)nnc1SCC(=O)Nc1ccccc1
CC(=O)Nc1ccccc1
Cc1ccccc1C(N)=O
10.599447
COc1ccc2c(ccn2CC(=O)NC[C@H]2C[C@H]3C=C[C@@H]2C3)c1
O=C(Cn1ccc2ccccc21)NC[C@H]1C[C@H]2C=C[C@@H]1C2
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][=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@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
4.037664
0.274953
2.9783
0.624651
0.862879
10.599447
0.574931
[ -1, -1 ]
[ 9, 14 ]
CC(=O)NC[C@H]1C[C@H]2C=C[C@@H]1C2
CNC(=O)Cn1ccc2cc(OC)ccc21
COc1ccc2[nH]ccc2c1
C1=C[C@H]2CC[C@@H]1C2
10.855751
CC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCC[N@@H+]2Cc1ncc[nH]1
c1ccc([C@@H]2CN[C@@H]3CCCC[N@H+](Cc4ncc[nH]4)[C@H]32)cc1
[C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C@H1][Ring1][O][C][C][C][C][N@@H1+1][Ring1][#Branch1][C][C][=N][C][=C][NH1][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][N][C@@H1][C][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C@H1][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
4.596125
0.115393
1.3616
0.42664
0.887199
10.855751
0.606969
[ 5, 18 ]
[ 5, 18 ]
CC(=O)N1CC[C@H]2[C@H]1CCCC[N@@H+]2Cc1ncc[nH]1
CC(=O)N1C[C@@H](c2ccccc2)[C@@H]2[NH2+]CCCC[C@H]21
c1ccccc1
Cc1ncc[nH]1
8.560838
CC(C)CC(=O)NC(=S)Nc1cccc(C(=O)[O-])c1
c1ccccc1
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.495807
0.715484
0.9092
0.371231
0.800647
8.560838
0.320105
[ -1, -1 ]
[ 6, 14 ]
O=C([O-])c1cccc(NC=S)c1
CC(C)CC(=O)NC(=S)Nc1ccccc1
CC(C)CC(N)=O
O=C[O-]
8.452191
COc1ccccc1CCNC(=O)C1CCN(C(=O)c2ccccc2C)CC1
O=C(NCCc1ccccc1)C1CCN(C(=O)c2ccccc2)CC1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
1.871988
0.893718
3.21472
0.653608
0.837151
8.452191
0.306524
[ 9, 16 ]
[ 10, 16 ]
Cc1ccccc1C(=O)N1CCC(C=O)CC1
COc1ccccc1CCNC(=O)C1CCNCC1
COc1ccccc1CCN
Cc1ccccc1C=O
9.762241
C[N@H+](Cc1cccn1-c1nccs1)C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1
c1ccc(CC[N@@H+]2CCC[C@H](C[NH2+]Cc3cccn3-c3nccs3)C2)cc1
[C][N@H1+1][Branch1][S][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][C@H1][C][C][C][N@@H1+1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C]
[C][=C][C][=C][Branch2][Ring1][S][C][C][N@@H1+1][C][C][C][C@H1][Branch2][Ring1][C][C][NH2+1][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O]
5.015662
0
2.1395
0.521916
0.562432
9.762241
0.47028
[ 12, 18 ]
[ 12, 18 ]
C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1
C[N@H+](Cc1cccn1-c1nccs1)C[C@H]1CCC[NH2+]C1
C[NH2+]Cc1cccn1-c1nccs1
CCc1ccc(Cl)cc1
8.337967
CC(C)N(C(=O)CO[C@@H]1CCOC1)c1cccc(C(F)(F)F)c1
O=C(CO[C@@H]1CCOC1)Nc1ccccc1
[C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
[O][=C][Branch1][#Branch2][C][O][C@@H1][C][C][O][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.949351
0.5859
3.2523
0.658211
0.831269
8.337967
0.292246
[ 6, 12 ]
[ 6, 12 ]
CC(=O)N(c1cccc(C(F)(F)F)c1)C(C)C
CC(C)NC(=O)CO[C@@H]1CCOC1
O[C@@H]1CCOC1
FC(F)(F)c1ccccc1
8.60209
COc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)c([N+](=O)[O-])c1
O=C(NC(=S)Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.049985
0.842862
3.34704
0.669814
0.493932
8.60209
0.325261
[ 5, 11 ]
[ 9, 20 ]
COc1ccc(NC(N)=S)c([N+](=O)[O-])c1
COc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1
Cc1ccc(C=O)c(C)c1
O=[NH+][O-]
11.581987
COC[C@@]1(C(=O)[O-])CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
O=C(c1cc2ccccc2[nH]1)N1CCCC1
[C][O][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][Ring2][Ring1][Branch1]
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]
3.275525
0.492707
0.4051
0.30949
0.855912
11.581987
0.697748
[ -1, -1 ]
[ 3, 11 ]
COC[C@H]1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)C1
COC[C@@]1(C(=O)[O-])CCN(C=O)C1
O=C[O-]
COc1ccc2[nH]ccc2c1
7.167698
COc1ccc(C(=O)NC2CCN(C(=O)C(C)C)CC2)c(OC)c1OC
O=C(NC1CCNCC1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C]
[O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.132992
0.819145
2.0892
0.515756
0.836342
7.167698
0.145962
[ -1, -1 ]
[ 5, 12 ]
CC(C)C(=O)N1CCC(NC=O)CC1
COc1ccc(C(=O)NC2CCNCC2)c(OC)c1OC
COc1cccc(OC)c1OC
CC(C)C=O
8.629888
[NH3+]N(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1
S=C(NCc1ccccc1)Nc1ccccc1
[NH3+1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
[S][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.483987
0.718861
3.3493
0.670091
0.671081
8.629888
0.328736
[ 2, 11 ]
[ 1, 11 ]
[NH3+]NC(=S)Nc1ccc(Cl)c(Cl)c1
NC(=S)N([NH3+])Cc1ccccc1
Cc1ccccc1
Clc1ccccc1Cl
10.399855
Cc1cc(C(=O)N2CCC[N@H+](Cc3c[nH]c(C#N)c3)CC2)cc(C)n1
O=C(c1ccncc1)N1CCC[N@H+](Cc2cc[nH]c2)CC1
[C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N@H1+1][Branch1][=N][C][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][C][Branch1][C][C][=N][Ring2][Ring1][Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Ring1][=N]
4.318811
0.194625
0.82922
0.361435
0.870151
10.399855
0.549982
[ 3, 11 ]
[ 5, 10 ]
N#Cc1cc(C[N@H+]2CCCNCC2)c[nH]1
Cc1cc(C(=O)N2CCC[NH2+]CC2)cc(C)n1
Cc1cc(C=O)cc(C)n1
Cc1c[nH]c(C#N)c1
7.940422
COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccccc2)s1
O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.857585
0.897833
4.1194
0.764412
0.77214
7.940422
0.242553
[ 8, 15 ]
[ 8, 15 ]
7.693054
CS(=O)(=O)[C@H]1[C@H](CO)[C@@H]1c1ccc(F)cc1
c1ccc(C2CC2)cc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2]
3.472622
0.436394
0.9446
0.375567
0.860761
7.693054
0.211632
[ -1, -1 ]
[ 3, 8 ]
OC[C@H]1C[C@H]1c1ccc(F)cc1
CS(=O)(=O)[C@@H]1C[C@H]1CO
C[SH](=O)=O
Fc1ccccc1
9.973632
c1ccc(C[n+]2cccc(-c3c[nH]c4ccccc34)c2)cc1
c1ccc(C[n+]2cccc(-c3c[nH]c4ccccc34)c2)cc1
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][N+1][=C][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][N+1][=C][C][=C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
2.238944
0.788873
4.1707
0.770695
0.54507
9.973632
0.496704
[ 4, 9 ]
[ 4, 9 ]
c1c[nH+]cc(-c2c[nH]c3ccccc23)c1
c1ccc(C[n+]2ccccc2)cc1
Cc1ccccc1
c1ccc2[nH]ccc2c1
10.013754
COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C\c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1
O=C(/C=C\c1ccccc1)C1=CC(=O)N(c2ccccc2)[C@H]1c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][P]
[O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.713819
0.653195
4.8949
0.859394
0.470848
10.013754
0.501719
[ 5, 13 ]
[ 11, 22 ]
COc1ccc(N2C(=O)C(O)=C[C@@H]2c2ccc(OC)c(OC)c2)cc1
COc1ccc(N2CC(C(=O)/C=C\c3ccccc3)=C(O)C2=O)cc1
O=C/C=C\c1ccccc1
COc1ccccc1OC
9.592976
Cc1cc(COc2ccccc2)oc1C(=O)N1CC[C@@H](n2ccnc2)C1
O=C(c1ccc(COc2ccccc2)o1)N1CC[C@@H](n2ccnc2)C1
[C][C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][#Branch2]
2.946441
0.586731
3.45072
0.682513
0.706309
9.592976
0.449122
[ 4, 15 ]
[ 3, 19 ]
Cc1ccoc1C(=O)N1CC[C@@H](n2ccnc2)C1
Cc1cc(COc2ccccc2)oc1C(=O)N1CCCC1
COc1ccccc1
c1c[nH]cn1
10.664459
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cc1cccc(C)c1
O=C(CN(Cc1ccccc1)C(=O)Cc1ccccc1)NC1CCCC1
[C][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1]
2.641539
0.673846
4.41232
0.800288
0.651093
10.664459
0.583057
[ 10, 20 ]
[ 10, 20 ]
COc1ccc(CNC(=O)Cc2cccc(C)c2)cc1
CC[C@H](NCc1ccc(OC)cc1)C(=O)NC1CCCC1
CCCC(=O)NC1CCCC1
Cc1cccc(CC=O)c1
8.724655
CCCC[NH2+]C[C@H]1CCCCN1C(C)C
C1CCNCC1
[C][C][C][C][NH2+1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C]
[C][C][C][N][C][C][Ring1][=Branch1]
4.012223
0.282222
1.6128
0.457407
0.664623
8.724655
0.340582
[ -1, -1 ]
[ 5, 11 ]
9.291686
Cc1cccc(N2CC[NH+](Cc3cccc(OCCCNC(=O)C[NH+]4CCCCC4)c3)CC2)c1C
O=C(C[NH+]1CCCCC1)NCCCOc1cccc(C[NH+]2CCN(c3ccccc3)CC2)c1
[C][C][=C][C][=C][C][Branch2][Ring2][N][N][C][C][NH1+1][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O][=C][Ring2][Ring1][P][C]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1]
3.992386
0.28789
1.16244
0.402248
0.447651
9.291686
0.411461
[ 9, 15 ]
[ 9, 19 ]
Cc1cccc(OCCCNC(=O)C[NH+]2CCCCC2)c1
CCCOc1cccc(C[NH+]2CCN(c3cccc(C)c3C)CC2)c1
Cc1cccc(N2CC[NH2+]CC2)c1C
NC(=O)C[NH+]1CCCCC1
11.008852
Cc1cccc(CC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccn2)C1
[C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O]
2.606601
0.683828
3.34642
0.669738
0.906207
11.008852
0.626106
[ 8, 13 ]
[ 8, 13 ]
N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
Cc1cccc(CC(=O)N[C@@H]2CCNC2)c1
Cc1cccc(CC=O)c1
FC(F)(F)c1cccnc1
6.898793
COCCn1cnnc1CN(C)c1ncnc2onc(C)c12
c1nc(NCc2nnc[nH]2)c2cnoc2n1
[C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1]
[C][=N][C][Branch1][#Branch2][N][C][C][=N][N][=C][NH1][Ring1][Branch1][=C][C][=N][O][C][Ring1][Branch1][=N][Ring1][S]
2.965517
0.581281
0.80052
0.35792
0.659645
6.898793
0.112349
[ -1, -1 ]
[ 3, 11 ]
Cc1noc2ncnc(N(C)Cc3nnc[nH]3)c12
CNCc1nncn1CCOC
CCOC
Cc1noc2ncncc12
9.816002
[NH3+]CC[C@H]1CN(c2cc(-c3ccccc3)nc3ccnn23)CCO1
c1ccc(-c2cc(N3CCOCC3)n3nccc3n2)cc1
[NH3+1][C][C][C@H1][C][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1][C][C][O][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][#C][C][=C][Ring2][Ring1][Branch1]
3.41136
0.453897
1.2335
0.410951
0.783603
9.816002
0.477
[ 5, 8 ]
[ 5, 8 ]
c1ccc(-c2ccn3nccc3n2)cc1
[NH3+]CC[C@H]1CN(c2ccnc3ccnn23)CCO1
[NH3+]CC[C@H]1CNCCO1
c1ccccc1
9.538995
Cc1nc2cc(F)ccc2cc1C(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1
O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)c1cnc2ccccc2c1
[C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
3.881235
0.319647
2.13002
0.520755
0.689994
9.538995
0.442374
[ 11, 21 ]
[ 11, 21 ]
O=CNC[C@H](c1cccs1)[NH+]1CCOCC1
Cc1nc2cc(F)ccc2cc1C(=O)NCCc1cccs1
Cc1ccc2ccc(F)cc2n1
C1COCC[NH2+]1