Datasets:
jarod0411
/
cancer_linker

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smiles
stringlengths
17
80
scaffold_smiles
stringlengths
6
74
selfies
stringlengths
70
336
scaffold_selfies
stringlengths
26
283
QED
float64
0.2
0.94
DockingScore
float64
6.01
13.5
sa
float64
1.5
6.51
norm_sa
float64
0
1
sol
float64
-2.31
6.12
norm_sol
float64
0
1
qed
float64
0.2
0.94
dock
float64
6.01
13.5
norm_dock
float64
0
0.93
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
63
overlap_p2
stringlengths
0
60
seperate_p1
stringlengths
0
33
seperate_p2
stringlengths
0
34
N#C[C@@H](NC(=O)Cc1ccc(O)cc1)c1ccccc1Cl
O=C(Cc1ccccc1)NCc1ccccc1
[N][#C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.911434
7.444016
2.539471
0.703008
2.96918
0.623534
0.911434
7.444016
0.180502
[ 6, 13 ]
[ 6, 13 ]
CC(=O)N[C@H](C#N)c1ccccc1Cl
N#CCNC(=O)Cc1ccc(O)cc1
Oc1ccccc1
Clc1ccccc1
O=C(NCC1CC[NH+](CCCC(F)(F)F)CC1)c1ccon1
O=C(NCC1CC[NH2+]CC1)c1ccon1
[O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][NH1+1][Branch1][N][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][C][=C][O][N][=Ring1][Branch1]
[O][=C][Branch1][O][N][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][=C][O][N][=Ring1][Branch1]
0.82337
7.998177
3.951762
0.299497
1.0418
0.387472
0.82337
7.998177
0.249772
[ 1, 8 ]
[ 2, 7 ]
CC1CC[NH+](CCCC(F)(F)F)CC1
O=C(NCC1CC[NH2+]CC1)c1ccon1
NC(=O)c1ccon1
CCCC(F)(F)F
COc1cc(CO)cc(I)c1OCc1cccc([N+](=O)[O-])c1
c1ccc(COc2ccccc2)cc1
[C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
[C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.445105
7.721449
2.168013
0.809139
3.2793
0.661518
0.445105
7.721449
0.215181
[ -1, -1 ]
[ 10, 17 ]
CCOc1ccc(C[N@H+]2CCN(C3CCC3)C[C@@H]2CCO)cc1
c1ccc(C[NH+]2CCN(C3CCC3)CC2)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N@H1+1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C@@H1][Ring1][#Branch2][C][C][O][C][=C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][=C][Ring1][P]
0.789928
10.293697
4.067588
0.266403
1.0893
0.393289
0.789928
10.293697
0.536712
[ -1, -1 ]
[ 7, 11 ]
OCC[C@H]1CN(C2CCC2)CC[NH2+]1
CCOc1ccc(C[N@H+]2CCNC[C@@H]2CCO)cc1
CCOc1ccc(C)cc1
C1CCC1
CC(C)c1cc(C[N@H+]2CCC[C@H](C(=O)c3cccc4ccccc34)C2)n[nH]1
O=C(c1cccc2ccccc12)[C@H]1CCC[N@H+](Cc2cc[nH]n2)C1
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][S][C][N@H1+1][C][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][Branch2]
[O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][N]
0.683945
10.515251
4.154573
0.241551
3.3641
0.671904
0.683945
10.515251
0.564406
[ 5, 13 ]
[ 5, 11 ]
C[N@H+]1CCC[C@H](C(=O)c2cccc3ccccc23)C1
CC(C)c1cc(C[NH+]2CCCCC2)n[nH]1
CC(C)c1ccn[nH]1
O=Cc1cccc2ccccc12
Cc1cc(C)c(NC(=O)CSc2ncn[nH]2)c(C)c1
O=C(CSc1ncn[nH]1)Nc1ccccc1
[C][C][=C][C][Branch1][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.84153
7.649449
2.230528
0.791278
2.46076
0.561264
0.84153
7.649449
0.206181
[ -1, -1 ]
[ 5, 10 ]
NC(=O)CSc1ncn[nH]1
Cc1cc(C)c(NC(=O)CS)c(C)c1
Cc1cc(C)cc(C)c1
c1nc[nH]n1
CCCNc1ncccc1[C@H]1CCCC[NH2+]1
c1cncc([C@H]2CCCC[NH2+]2)c1
[C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1]
[C][=C][N][=C][C][Branch1][=Branch2][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1][=C][Ring1][N]
0.810549
8.482636
3.967837
0.294904
1.6919
0.467095
0.810549
8.482636
0.31033
[ -1, -1 ]
[ 3, 9 ]
Cc1ccc(C)c(OCCCCn2c(CO)nc3ccccc32)c1
c1ccc(OCCCCn2cnc3ccccc32)cc1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][C][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]
0.668162
10.925899
2.030662
0.848382
4.00464
0.750356
0.668162
10.925899
0.615737
[ -1, -1 ]
[ 6, 11 ]
OCCCCn1c(CO)nc2ccccc21
CCCCOc1cc(C)ccc1C
Cc1ccc(C)cc1
OCc1nc2ccccc2[nH]1
Cc1c(NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-]
O=C(Nc1ccccc1)NC1CCCCC1
[C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][N+1][=Branch1][C][=O][O-1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1]
0.655939
7.214169
1.935953
0.875442
3.35742
0.671086
0.655939
7.214169
0.151771
[ -1, -1 ]
[ 3, 16 ]
Cc1c(N)cccc1[N+](=O)[O-]
Cc1ccccc1NC(=O)NC1CCCCC1
O=CNC1CCCCC1
O=[NH+][O-]
CCCNC(=O)C1=NO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1
C1=NO[C@]2(C1)CCCN(c1ccncn1)C2
[C][C][C][N][C][=Branch1][C][=O][C][=N][O][C@@][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][Ring1][#Branch2][C][Ring1][S][C][Ring2][Ring1][Ring2]
[C][=N][O][C@][Branch1][Ring2][C][Ring1][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][=N]
0.877236
9.158079
3.895448
0.315586
2.1369
0.521598
0.877236
9.158079
0.39476
[ 5, 13 ]
[ 5, 13 ]
FC(F)(F)c1cc(N2CCC[C@]3(CC=NO3)C2)ncn1
CCCNC(=O)C1=NO[C@@]2(CCCNC2)C1
CCCNC=O
FC(F)(F)c1ccncn1
COc1cc2c(cc1OCc1ccccc1)CCN(C(=O)c1ccccc1)[C@@H]2C#N
O=C(c1ccccc1)N1CCc2cc(OCc3ccccc3)ccc2C1
[C][O][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch2][C][#N]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][Ring2][Ring1][C]
0.633127
6.101984
2.726882
0.649462
4.53738
0.815605
0.633127
6.101984
0.012748
[ 8, 18 ]
[ 8, 18 ]
Cc1ccc(C[NH+]2CCC(C[N@@H+](C)Cc3c[nH]c4ccccc34)CC2)o1
c1coc(C[NH+]2CCC(C[NH2+]Cc3c[nH]c4ccccc34)CC2)c1
[C][C][=C][C][=C][Branch2][Ring1][P][C][NH1+1][C][C][C][Branch2][Ring1][Ring2][C][N@@H1+1][Branch1][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch2]
[C][=C][O][C][Branch2][Ring1][=N][C][NH1+1][C][C][C][Branch1][P][C][NH2+1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2]
0.618461
6.987229
4.6792
0.091657
1.57912
0.453282
0.618461
6.987229
0.123404
[ 5, 13 ]
[ 5, 12 ]
C[N@@H+](Cc1c[nH]c2ccccc12)CC1CC[NH2+]CC1
C[NH2+]CC1CC[NH+](Cc2ccc(C)o2)CC1
Cc1ccc(C)o1
Cc1c[nH]c2ccccc12
Cc1cc(-c2cncnc2-c2ccc(CNC(=O)[C@H]3CC(=O)N(C)C3)cc2)on1
O=C1C[C@H](C(=O)NCc2ccc(-c3ncncc3-c3ccno3)cc2)CN1
[C][C][C][=C][Branch2][Ring2][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][O][N][=Ring2][Ring1][N]
[O][=C][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][O][Ring1][Branch1][C][=C][Ring1][P][C][N][Ring2][Ring1][#Branch2]
0.715511
6.409601
3.027411
0.563597
2.20152
0.529513
0.715511
6.409601
0.0512
[ 9, 15 ]
[ 9, 17 ]
CN1C[C@@H](C(=O)NCc2ccccc2)CC1=O
Cc1cc(-c2cncnc2-c2ccc(CNC=O)cc2)on1
Cc1cc(-c2cncnc2)on1
CN1CCCC1=O
COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC=O
c1ccccc1
[C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][C][=O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.576103
8.110765
2.485672
0.718379
0.5339
0.325265
0.576103
8.110765
0.263846
[ -1, -1 ]
[ 3, 5 ]
COc1ccc(CCNC=O)cc1OC
COC(=O)[C@H](C)NC=O
COC=O
COc1ccccc1OC
CCCc1nnc([S-])n1-c1ccccc1CC
c1ccc(-n2cnnc2)cc1
[C][C][C][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C]
[C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O]
0.777105
6.958256
2.864389
0.610175
2.688
0.589096
0.777105
6.958256
0.119782
[ -1, -1 ]
[ 2, 8 ]
COc1ccc(F)cc1C(=O)COC(=O)c1cnn(Cc2ccccc2)c1
O=C(COC(=O)c1cnn(Cc2ccccc2)c1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N]
[O][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.473359
11.09162
2.052964
0.84201
3.1188
0.64186
0.473359
11.09162
0.636453
[ 8, 18 ]
[ 10, 18 ]
C[N@@H+](Cc1cnn(-c2ccc(Cl)cc2)c1)C1CCSCC1
c1ccc(-n2cc(C[NH2+]C3CCSCC3)cn2)cc1
[C][N@@H1+1][Branch2][Ring1][=Branch1][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][C][C][S][C][C][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][Branch1][O][C][NH2+1][C][C][C][S][C][C][Ring1][=Branch1][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
0.933758
8.84492
3.919555
0.308698
2.436
0.558231
0.933758
8.84492
0.355615
[ 1, 6 ]
[ 1, 6 ]
Cc1cnn(-c2ccc(Cl)cc2)c1
C[N@@H+](Cc1cn[nH]c1)C1CCSCC1
C[NH2+]C1CCSCC1
Clc1ccccc1
c1cc(C2CCCC2)sc1CN1C[C@H]2CC[C@@H](C1)[NH2+]C2
c1cc(C2CCCC2)sc1CN1C[C@H]2CC[C@@H](C1)[NH2+]C2
[C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][C][Ring1][#Branch1]
[C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][C][Ring1][#Branch1]
0.90712
8.249311
4.998946
0.000301
2.5633
0.573823
0.90712
8.249311
0.281164
[ -1, -1 ]
[ 2, 10 ]
c1csc(CN2C[C@H]3CC[C@@H](C2)[NH2+]C3)c1
Cc1ccc(C2CCCC2)s1
C1CCCC1
C1C[C@H]2CNC[C@@H]1C[NH2+]2
O=C(CCC1CCCC1)N1CCO[C@H](c2cccc(-c3cncnc3)n2)C1
O=C(CCC1CCCC1)N1CCO[C@H](c2cccc(-c3cncnc3)n2)C1
[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][O][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C]
0.811078
8.045361
3.091645
0.545244
3.4089
0.677391
0.811078
8.045361
0.25567
[ 8, 18 ]
[ 1, 13 ]
O=CN1CCO[C@H](c2cccc(-c3cncnc3)n2)C1
O=C(CCC1CCCC1)N1CCOCC1
CCC1CCCC1
c1ccc(-c2cncnc2)nc1
NC(=O)[C@H]1CN(C(=O)c2ccno2)CC[N@H+](C2CCOCC2)C1
O=C(c1ccno1)N1CCC[N@@H+](C2CCOCC2)CC1
[N][C][=Branch1][C][=O][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][N][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N]
0.689808
11.371085
4.56623
0.123934
-1.7042
0.051146
0.689808
11.371085
0.671386
[ 5, 15 ]
[ 5, 15 ]
NC(=O)[C@H]1CNCC[N@H+](C2CCOCC2)C1
NC(=O)[C@@H]1C[NH2+]CCN(C(=O)c2ccno2)C1
O=Cc1ccno1
C1CCOCC1
COC(=O)[C@H]1CCN(C(=O)Nc2cccc(-n3cccc3)c2)C[C@@H]1C
O=C(Nc1cccc(-n2cccc2)c1)N1CCCCC1
[C][O][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][C][C@@H1][Ring2][Ring1][Ring2][C]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1]
0.87251
7.625772
3.07707
0.549409
3.1402
0.644481
0.87251
7.625772
0.203222
[ -1, -1 ]
[ 3, 9 ]
C[C@@H]1CCCN(C(=O)Nc2cccc(-n3cccc3)c2)C1
COC(=O)[C@H]1CCN(C=O)C[C@@H]1C
COC=O
Nc1cccc(-n2cccc2)c1
Cc1nn(S(=O)(=O)c2ccc(CC(C)C)cc2)c(C)c1Cl
O=S(=O)(c1ccccc1)n1cccn1
[C][C][=N][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1]
0.862382
7.285701
2.231694
0.790945
3.58884
0.69943
0.862382
7.285701
0.160713
[ -1, -1 ]
[ 3, 6 ]
CC(C)Cc1ccc([SH](=O)=O)cc1
Cc1nn([SH](=O)=O)c(C)c1Cl
Cc1n[nH]c(C)c1Cl
CC(C)Cc1ccccc1
Cc1nn(C)cc1-c1nnsc1C(=O)[O-]
c1n[nH]cc1-c1csnn1
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1]
[C][=N][NH1][C][=C][Ring1][Branch1][C][=C][S][N][=N][Ring1][Branch1]
0.691956
7.757668
3.435207
0.447084
-0.38948
0.212171
0.691956
7.757668
0.219709
[ -1, -1 ]
[ 6, 11 ]
O=C([O-])c1cnns1
Cc1nn(C)cc1-c1csnn1
Cc1ccn(C)n1
O=C[O-]
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CN3C(=O)COc4ccc(Cl)cc43)CC2)cc1
O=C(CN1C(=O)COc2ccccc21)N1CCC(NS(=O)(=O)c2ccccc2)CC1
[C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C]
[O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]
0.712698
7.92467
2.345056
0.758556
2.34332
0.54688
0.712698
7.92467
0.240584
[ 7, 15 ]
[ 7, 15 ]
NC1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1
CC(=O)N1CCC(NS(=O)(=O)c2ccc(C)cc2)CC1
Cc1ccc([SH](=O)=O)cc1
O=C1COc2ccc(Cl)cc2N1
COc1cccc(-c2nnn(CC(=O)N(Cc3ccccn3)C3CCCC3)n2)c1
O=C(Cn1nnc(-c2ccccc2)n1)N(Cc1ccccn1)C1CCCC1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][=N][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][N][=Ring2][Ring1][Branch1][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1]
0.614504
7.85366
2.386389
0.746746
2.7151
0.592415
0.614504
7.85366
0.231708
[ 6, 14 ]
[ 6, 13 ]
O=C(Cn1ncnn1)N(Cc1ccccn1)C1CCCC1
COc1cccc(-c2nnn(CC=O)n2)c1
COc1ccccc1
c1ccc(CNC2CCCC2)nc1
Cc1nccc([C@@H]2CN(C(=O)c3cscn3)CCO2)n1
O=C(c1cscn1)N1CCO[C@H](c2ccncn2)C1
[C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][Ring1]
[O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][N]
0.837203
10.419582
3.260591
0.496974
1.45522
0.438107
0.837203
10.419582
0.552448
[ 5, 8 ]
[ 5, 8 ]
O=C(c1cscn1)N1CCOCC1
Cc1nccc([C@@H]2CNCCO2)n1
Cc1ncccn1
O=Cc1cscn1
CC[C@@H](CO)[N@@H+](CC(=O)N1CCCCCC1)Cc1ccccn1
O=C(C[NH2+]Cc1ccccn1)N1CCCCCC1
[C][C][C@@H1][Branch1][Ring1][C][O][N@@H1+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
[O][=C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]
0.7751
8.612844
4.008989
0.283146
0.64
0.33826
0.7751
8.612844
0.326606
[ 5, 15 ]
[ 5, 15 ]
CC[C@@H](CO)[NH2+]Cc1ccccn1
CC[C@@H](CO)[NH2+]CC(=O)N1CCCCCC1
CC(=O)N1CCCCCC1
Cc1ccccn1
CCCc1cc(C(=O)Nc2ccc(C)cc2)[nH]n1
O=C(Nc1ccccc1)c1ccn[nH]1
[C][C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][N][=Ring1][#C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
0.86701
8.144482
2.070614
0.836968
2.92292
0.617869
0.86701
8.144482
0.26806
[ -1, -1 ]
[ 5, 8 ]
Cc1ccc(NC=O)cc1
CCCc1cc(C(N)=O)[nH]n1
CCCc1cc[nH]n1
Cc1ccccc1
CN(C)c1ncc(C[N@@H+](C)C[C@@H]2CC[N@@H+](C)C2(C)C)cn1
c1ncc(C[NH2+]C[C@@H]2CC[NH2+]C2)cn1
[C][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N@@H1+1][Branch1][C][C][C][C@@H1][C][C][N@@H1+1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=N][Ring2][Ring1][C]
[C][=N][C][=C][Branch1][O][C][NH2+1][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=N][Ring1][=C]
0.72153
7.717831
5.602604
0
-1.1295
0.121534
0.72153
7.717831
0.214729
[ -1, -1 ]
[ 6, 10 ]
CC(C)(C)c1n[nH]c(N)c1-c1ccc(Cl)c(Cl)c1
c1ccc(-c2cn[nH]c2)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
[C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O]
0.821496
7.603854
2.553023
0.699136
4.2632
0.782024
0.821496
7.603854
0.200482
[ -1, -1 ]
[ 3, 9 ]
Nc1[nH]ncc1-c1ccc(Cl)c(Cl)c1
CC(C)(C)c1cc(N)[nH]n1
CC(C)C
Clc1ccccc1Cl
CCCCn1nc(-c2c[nH]c3ccccc23)nc1CCc1nncn1C
c1ccc2c(-c3n[nH]c(CCc4nnc[nH]4)n3)c[nH]c2c1
[C][C][C][C][N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Ring1][=C][C][C][C][=N][N][=C][N][Ring1][Branch1][C]
[C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][NH1][C][Branch1][#Branch2][C][C][C][=N][N][=C][NH1][Ring1][Branch1][=N][Ring1][N][=C][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
0.555925
7.888875
2.687584
0.66069
3.1402
0.644481
0.555925
7.888875
0.236109
[ 6, 17 ]
[ 6, 17 ]
CCCCn1ncnc1CCc1nncn1C
CCCCn1cnc(-c2c[nH]c3ccccc23)n1
c1ccc2[nH]ccc2c1
CCc1nncn1C
O=C(COC(=O)c1cccs1)NCc1ccc(-c2ccc(Cl)cc2)o1
O=C(COC(=O)c1cccs1)NCc1ccc(-c2ccccc2)o1
[O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N]
[O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O]
0.657423
6.782735
2.081905
0.833741
4.1347
0.766286
0.657423
6.782735
0.097842
[ 1, 16 ]
[ 1, 16 ]
O=CNCc1ccc(-c2ccc(Cl)cc2)o1
O=C(COC(=O)c1cccs1)NCc1ccco1
COC(=O)c1cccs1
Clc1ccccc1
COc1cccc([C@H]2SCC(=O)N2c2ccc(F)cc2)c1OC
O=C1CS[C@H](c2ccccc2)N1c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@H1][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][O][C]
[O][=C][C][S][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.856517
8.532992
2.591609
0.688112
3.6215
0.70343
0.856517
8.532992
0.316624
[ 6, 12 ]
[ 6, 12 ]
O=C1CSCN1c1ccc(F)cc1
COc1cccc([C@@H]2NC(=O)CS2)c1OC
COc1ccccc1OC
Fc1ccccc1
CC(C)CN1CCN(C(=O)NCc2ccc(Cl)cc2)[C@H](C)C1=O
O=C1CN(C(=O)NCc2ccccc2)CCN1
[C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][C][=O]
[O][=C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][S]
0.918082
9.422535
2.663838
0.667475
2.7383
0.595257
0.918082
9.422535
0.427817
[ -1, -1 ]
[ 3, 7 ]
C[C@@H]1C(=O)NCCN1C(=O)NCc1ccc(Cl)cc1
CC(C)CN1CCN[C@H](C)C1=O
CC(C)C
O=CNCc1ccc(Cl)cc1
CCn1ncc(C[NH2+][C@H]2CCC(=O)N[C@@H]2c2cc(F)cc(F)c2)c1C
O=C1CC[C@H]([NH2+]Cc2cn[nH]c2)[C@@H](c2ccccc2)N1
[C][C][N][N][=C][C][Branch2][Ring1][N][C][NH2+1][C@H1][C][C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][C]
[O][=C][C][C][C@H1][Branch1][#Branch2][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1]
0.860738
7.69462
4.199096
0.22883
1.57292
0.452523
0.860738
7.69462
0.211828
[ 6, 14 ]
[ 7, 14 ]
O=C1CCC[C@@H](c2cc(F)cc(F)c2)N1
CCn1ncc(C[NH2+][C@H]2CCC(=O)NC2)c1C
CCn1ncc(C[NH3+])c1C
Fc1cccc(F)c1
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCC)cc3)ccc21
O=C(Nc1ccccc1)c1ccc2c(c1)S(=O)(=O)N=CN2
[C][C][C][N][C][Branch1][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][Ring1][=Branch2]
0.797767
6.118597
2.379374
0.74875
3.6747
0.709946
0.797767
6.118597
0.014825
[ -1, -1 ]
[ 2, 12 ]
CCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3)cc1
CCCN1C(C)=NS(=O)(=O)c2ccccc21
CCC
CCOc1ccc(NC=O)cc1
COCCCC(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1
c1ccc(-n2cccn2)cc1
[C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring1][=C]
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
0.828314
8.312393
1.97172
0.865223
3.50764
0.689484
0.828314
8.312393
0.289049
[ 7, 11 ]
[ 7, 11 ]
Cc1nn(-c2ccccc2)c(C)c1Cl
COCCCC(=O)Nc1ccccc1
COCCCC(N)=O
Cc1n[nH]c(C)c1Cl
CC(C)[C@@H](NC(=O)c1ccccc1F)c1nc(-c2ccccc2)no1
O=C(NCc1nc(-c2ccccc2)no1)c1ccccc1
[C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]
[O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.762664
9.028996
2.465706
0.724084
4.0028
0.750131
0.762664
9.028996
0.378624
[ 3, 16 ]
[ 3, 16 ]
Nc1nc(CCCNc2nccc(-c3cccnc3)n2)cs1
c1cncc(-c2ccnc(NCCCc3cscn3)n2)c1
[N][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=C][S][Ring2][Ring1][Branch1]
[C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=N][C][Branch1][N][N][C][C][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][#C][=C][Ring2][Ring1][Branch1]
0.680078
7.751878
2.430914
0.734025
2.622
0.581012
0.680078
7.751878
0.218985
[ 3, 12 ]
[ 4, 12 ]
CCNc1nccc(-c2cccnc2)n1
Nc1nc(CCCNc2ncccn2)cs1
Cc1csc(N)n1
c1ccncc1
COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3c[nH]c4ccc(OC)cc34)CC2)cc1
O=S(=O)(c1ccccc1)N1CC[NH+](CCc2c[nH]c3ccccc23)CC1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P]
0.499215
6.63207
3.647542
0.386417
0.8079
0.358824
0.499215
6.63207
0.079009
[ 8, 13 ]
[ 8, 15 ]
COc1ccc2[nH]cc([C@H](O)C[NH+]3CCNCC3)c2c1
COc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1
COc1ccc([SH](=O)=O)cc1
COc1ccc2[nH]ccc2c1
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccs3)o2)c1
O=C(Nc1nnc(-c2ccccc2)o1)c1cccs1
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][=N][=C][Ring2][Ring1][Ring1]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][S][Ring1][Branch1]
0.776034
6.740852
2.236978
0.789435
2.4539
0.560424
0.776034
6.740852
0.092606
[ 8, 13 ]
[ 3, 12 ]
O=C(Nc1nnc(-c2ccccc2)o1)c1cccs1
CS(=O)(=O)c1cccc(-c2nnco2)c1
C[SH](=O)=O
NC(=O)c1cccs1
c1nc(N2CCC(COc3ccc(C4CC4)nn3)CC2)c2ccsc2n1
c1nc(N2CCC(COc3ccc(C4CC4)nn3)CC2)c2ccsc2n1
[C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][C][C][Ring1][P][=C][C][=C][S][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
[C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][C][C][Ring1][P][=C][C][=C][S][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
0.685747
7.0416
2.721529
0.650992
3.6541
0.707422
0.685747
7.0416
0.1302
[ 2, 8 ]
[ 2, 8 ]
c1cc(C2CC2)nnc1OCC1CCNCC1
OCC1CCN(c2ncnc3sccc23)CC1
c1ncc2ccsc2n1
c1cnnc(C2CC2)c1
COCC1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)CCC1
O=S(=O)(NC1CCC1)c1ccccc1
[C][O][C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.634105
7.451941
2.606821
0.683765
2.0956
0.51654
0.634105
7.451941
0.181493
[ -1, -1 ]
[ 4, 11 ]
O=[N+]([O-])c1ccc([SH](=O)=O)c(Cl)c1
COCC1(NS(=O)(=O)c2ccccc2Cl)CCC1
COCC1(N)CCC1
O=[NH+][O-]
COCCOC(=O)Nc1ccccc1Cl
c1ccccc1
[C][O][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.807521
7.99971
1.684168
0.94738
2.5349
0.570344
0.807521
7.99971
0.249964
[ -1, -1 ]
[ 3, 7 ]
O=C(O)Nc1ccccc1Cl
COCCOC(N)=O
CCOC
Clc1ccccc1
O=C([O-])C[C@@H]1NC(=S)N(Cc2ccco2)C1=O
O=C1CNC(=S)N1Cc1ccco1
[O][=C][Branch1][C][O-1][C][C@@H1][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O]
[O][=C][C][N][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1]
0.693041
9.317155
3.545715
0.41551
-0.9951
0.137995
0.693041
9.317155
0.414644
[ -1, -1 ]
[ 3, 8 ]
O=C1CNC(=S)N1Cc1ccco1
O=C([O-])C[C@@H]1NC(=S)NC1=O
CC(=O)[O-]
Cc1ccco1
CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C]
0.587085
7.131762
2.407223
0.740794
2.5599
0.573406
0.587085
7.131762
0.14147
[ 9, 16 ]
[ 9, 16 ]
O=S(=O)(c1cccc2nsnc12)N1CCNCC1
CSc1ccccc1C(=O)N1CCN([SH](=O)=O)CC1
CSc1ccccc1C=O
c1ccc2nsnc2c1
CC(=O)N(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
O=C(Nc1ccccc1)c1ccccc1
[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][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]
0.64449
10.028998
2.179323
0.805908
2.738
0.59522
0.64449
10.028998
0.503625
[ -1, -1 ]
[ 11, 14 ]
O=C(NCC1CC1)c1nc(-c2cccs2)no1
O=C(NCC1CC1)c1nc(-c2cccs2)no1
[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2]
[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2]
0.898679
7.656246
2.310134
0.768533
1.9379
0.497225
0.898679
7.656246
0.207031
[ -1, -1 ]
[ 1, 9 ]
O=Cc1nc(-c2cccs2)no1
O=C(NCC1CC1)c1ncno1
NCC1CC1
c1ccsc1
Cc1nc(NCC[N@H+]2CCCC[C@@H]2CO)ccc1Cl
c1ccc(NCC[NH+]2CCCCC2)nc1
[C][C][=N][C][Branch1][=C][N][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][=C][C][=C][Ring1][P][Cl]
[C][=C][C][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][#C]
0.752531
9.644896
4.637886
0.103461
0.88502
0.36827
0.752531
9.644896
0.455612
[ -1, -1 ]
[ 3, 6 ]
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C2)C[NH+](C2CCC(F)(F)CC2)C3)c1
O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(C1)C[NH+](C1CCCCC1)C2
[C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][#Branch2][C][NH1+1][Branch1][#C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][=N][=C][Ring2][Ring1][=N]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][#Branch2][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O]
0.770247
6.167983
4.600197
0.114229
1.067
0.390558
0.770247
6.167983
0.020998
[ 6, 20 ]
[ 8, 20 ]
FC1(F)CCC([NH+]2CC3(CNC[C@@H]4COCCN43)C2)CC1
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C[NH2+]C3)C2)c1
COc1cccc(C=O)c1
FC1(F)CCCCC1
Cc1nc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2c3c(sc2n1)CCC3
O=S1(=O)CC[C@@H](N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)C1
[C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Branch1][=Branch2][S][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1][C][C][C][Ring1][Branch2]
[O][=S][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch2]
0.776428
7.29159
3.093675
0.544664
1.79752
0.480031
0.776428
7.29159
0.161449
[ 3, 7 ]
[ 3, 7 ]
O=S1(=O)CC[C@@H](N2CCNCC2)C1
Cc1nc(N2CCNCC2)c2c3c(sc2n1)CCC3
Cc1ncc2c3c(sc2n1)CCC3
O=S1(=O)CCCC1
OCc1cc([C@H]2CCCC[N@@H+]2CC2CC2)n[nH]1
c1cc([C@H]2CCCC[N@@H+]2CC2CC2)n[nH]1
[O][C][C][=C][C][Branch1][#C][C@H1][C][C][C][C][N@@H1+1][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=N][NH1][Ring1][#C]
[C][=C][C][Branch1][#C][C@H1][C][C][C][C][N@@H1+1][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=N][NH1][Ring1][#C]
0.709566
10.238347
4.995447
0.001301
0.4219
0.311547
0.709566
10.238347
0.529793
[ -1, -1 ]
[ 4, 10 ]
C1CC[NH+](CC2CC2)CC1
OCc1cc([C@H]2CCCC[NH2+]2)n[nH]1
OCc1ccn[nH]1
CC1CC1
Fc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1F
c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
[F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][F]
[C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1]
0.589194
8.284326
2.041049
0.845415
4.7136
0.837188
0.589194
8.284326
0.285541
[ 4, 8 ]
[ 4, 8 ]
Nc1nc(-c2cccnc2)nc2ccccc12
Fc1ccc(Nc2ncnc3ccccc23)cc1F
Fc1ccccc1F
c1ccncc1
O=C(CN(C(=O)c1csnn1)c1ccccc1F)NCc1ccccc1
O=C(CN(C(=O)c1csnn1)c1ccccc1)NCc1ccccc1
[O][=C][Branch2][Ring1][=Branch2][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Branch2][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.723816
6.036825
2.301685
0.770947
2.6404
0.583266
0.723816
6.036825
0.004603
[ 1, 3 ]
[ 1, 3 ]
CN(C(=O)c1csnn1)c1ccccc1F
O=C(CNc1ccccc1F)NCc1ccccc1
O=CNCc1ccccc1
O=Cc1csnn1
COc1ccc(OCC(=O)Nc2ccc(C)cc2Br)cc1
O=C(COc1ccccc1)Nc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][C][=C][Ring2][Ring1][Ring1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.892763
7.888147
1.630275
0.962779
3.78362
0.723286
0.892763
7.888147
0.236018
[ -1, -1 ]
[ 5, 10 ]
Cc1ccc(NC(=O)CO)c(Br)c1
COc1ccc(OCC(N)=O)cc1
COc1ccccc1
Cc1cccc(Br)c1
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc2c1OCO2
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2
[C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][=C][C][=C][Ring2][Ring1][#Branch1][O][C][O][Ring1][Branch1]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
0.577162
9.617847
2.44358
0.730406
2.8528
0.60928
0.577162
9.617847
0.452231
[ 4, 12 ]
[ 5, 12 ]
O=C1CC(=O)N(c2ccc(Br)cc2)C(=O)N1
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc2c1OCO2
COc1cc(C)cc2c1OCO2
Brc1ccccc1
CC1CC[NH+](CCNC(=O)c2cc(F)c(F)cc2Cl)CC1
O=C(NCC[NH+]1CCCCC1)c1ccccc1
[C][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.813778
9.726419
3.533478
0.419006
1.6628
0.463531
0.813778
9.726419
0.465802
[ -1, -1 ]
[ 4, 9 ]
CCNC(=O)c1cc(F)c(F)cc1Cl
CC1CC[NH+](CCNC=O)CC1
CC1CC[NH2+]CC1
Fc1ccc(Cl)cc1F
CC(C)c1noc(-c2ccc(N[C@H]3CCSC3)nc2)n1
c1noc(-c2ccc(N[C@H]3CCSC3)nc2)n1
[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][N][=C][Ring1][N][=N][Ring1][P]
[C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C@H1][C][C][S][C][Ring1][Branch1][N][=C][Ring1][N][=N][Ring1][P]
0.932761
8.499708
3.144957
0.530012
3.1724
0.648425
0.932761
8.499708
0.312464
[ 6, 10 ]
[ 6, 10 ]
c1ccc(N[C@H]2CCSC2)nc1
CC(C)c1noc(-c2cccnc2)n1
CC(C)c1ncon1
N[C@H]1CCSC1
Fc1ccccc1COc1ccc(/C=N\n2cnnc2)cc1
C(=N\n1cnnc1)\c1ccc(OCc2ccccc2)cc1
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][/C][=N][\N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][=N]
[C][=Branch1][=Branch2][=N][\N][C][=N][N][=C][Ring1][Branch1][\C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.680252
10.103489
2.278225
0.77765
2.8784
0.612416
0.680252
10.103489
0.512936
[ 7, 12 ]
[ 6, 12 ]
COc1ccc(/C=N\n2cnnc2)cc1
Fc1ccccc1COc1ccccc1
Fc1ccccc1
C=Nn1cnnc1
COC(=O)c1ccccc1NC(=O)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1
O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccccc3)no2)CC1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][C][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P]
0.595749
7.091279
2.248687
0.786089
4.5881
0.821817
0.595749
7.091279
0.13641
[ 12, 16 ]
[ 9, 16 ]
NC(=O)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1
COC(=O)c1ccccc1NC(=O)N1CCCCC1
COC(=O)c1ccccc1
Clc1ccccc1-c1ncon1
CNS(=O)(=O)c1ccc(C(=O)Nc2cc(C3CC3)n[nH]2)cc1
O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][Ring1][P]
[O][=C][Branch1][S][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.775248
6.830904
2.464375
0.724464
1.4475
0.437161
0.775248
6.830904
0.103863
[ -1, -1 ]
[ 4, 11 ]
O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1
CNS(=O)(=O)c1ccc(C(N)=O)cc1
CN[SH](=O)=O
c1cc(C2CC2)n[nH]1
COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc2c(c1)CCCC2
O=C(N[C@H]1CCCc2ccccc21)c1ccc2c(c1)CCCC2
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
[O][=C][Branch1][S][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
0.903711
10.700597
2.497236
0.715076
4.3814
0.796501
0.903711
10.700597
0.587575
[ -1, -1 ]
[ 11, 14 ]
CCN(CC)C(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)N3CCCC3)CC2)O1
O=C(N1CCCC1)N1CCC2(CC1)OCCn1ccnc12
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Branch1]
[O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][O]
0.788287
8.032675
4.048482
0.271862
1.6572
0.462845
0.788287
8.032675
0.254084
[ 6, 17 ]
[ 6, 17 ]
Cc1cc(C(=O)N2CCCN(C(=O)c3c[nH+]c(O)[nH]3)CC2)cc(C)n1
O=C(c1ccncc1)N1CCCN(C(=O)c2c[nH+]c[nH]2)CC1
[C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][NH1+1][=C][Branch1][C][O][NH1][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][Branch1][N][C][=Branch1][C][=O][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][C][Ring1][=C]
0.829321
7.260552
3.166302
0.523914
0.53454
0.325343
0.829321
7.260552
0.157569
[ 5, 12 ]
[ 3, 12 ]
O=CN1CCCN(C(=O)c2c[nH+]c(O)[nH]2)CC1
Cc1cc(C(=O)N2CCCN(C=O)CC2)cc(C)n1
Cc1cccc(C)n1
Oc1[nH]cc[nH+]1
Cn1ccc(-c2cc(-c3c[nH]nc3-c3ccccc3)c(C#N)c(N)n2)c1
c1ccc(-c2n[nH]cc2-c2ccnc(-c3cc[nH]c3)c2)cc1
[C][N][C][=C][C][Branch2][Ring2][C][C][=C][C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=N][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
0.595355
7.66556
2.914169
0.595952
3.59808
0.700561
0.595355
7.66556
0.208195
[ 4, 12 ]
[ 4, 7 ]
N#Cc1c(-c2c[nH]nc2-c2ccccc2)ccnc1N
Cn1ccc(-c2ccc(C#N)c(N)n2)c1
Cn1cccc1
c1ccc(-c2cc[nH]n2)cc1
O=C(NCCc1cnc[nH]1)c1c(F)cccc1F
O=C(NCCc1cnc[nH]1)c1ccccc1
[O][=C][Branch1][O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
[O][=C][Branch1][O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.867824
9.749357
2.144063
0.815982
1.6604
0.463237
0.867824
9.749357
0.46867
[ -1, -1 ]
[ 4, 9 ]
CCNC(=O)c1c(F)cccc1F
O=CNCCc1cnc[nH]1
c1c[nH]cn1
Fc1cccc(F)c1
CCOC[C@@H]1C[N@H+](CC(=O)N2CCCC2)Cc2ccnn21
O=C(C[N@H+]1CCn2nccc2C1)N1CCCC1
[C][C][O][C][C@@H1][C][N@H1+1][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=N][N][Ring1][Branch1][Ring1][P]
[O][=C][Branch1][#C][C][N@H1+1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1]
0.794839
8.717374
4.543523
0.130422
-0.5184
0.196381
0.794839
8.717374
0.339672
[ -1, -1 ]
[ 3, 7 ]
O=C(C[N@H+]1CCn2nccc2C1)N1CCCC1
CCOC[C@@H]1C[N@H+](C)Cc2ccnn21
CCOC
O=CN1CCCC1
CNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl
c1ccccc1
[C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.912844
8.221217
2.060892
0.839745
1.3599
0.426432
0.912844
8.221217
0.277652
[ -1, -1 ]
[ 4, 9 ]
CNS(=O)(=O)c1cc(Cl)ccc1Cl
CNC(=O)CN(C)[SH](=O)=O
CNC(C)=O
Clc1ccc(Cl)cc1
COc1cccc(CNC(=O)C(=O)NCCC[NH+]2CCOCC2)c1
O=C(NCCC[NH+]1CCOCC1)C(=O)NCc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][=N][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.428559
7.151951
3.274128
0.493106
-1.2672
0.104669
0.428559
7.151951
0.143994
[ 7, 15 ]
[ 7, 14 ]
NC(=O)C(=O)NCCC[NH+]1CCOCC1
CNC(=O)C(=O)NCc1cccc(OC)c1
COc1cccc(C)c1
CC[NH+]1CCOCC1
Cc1ccc(Nc2nc(NCCC[NH+](C)C)nc3nccnc23)cc1
c1ccc(Nc2ncnc3nccnc23)cc1
[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][C][NH1+1][Branch1][C][C][C][=N][C][=N][C][=C][N][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]
[C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P]
0.56552
6.282772
3.15487
0.52718
1.41832
0.433587
0.56552
6.282772
0.035346
[ 5, 9 ]
[ 5, 8 ]
C[NH+](C)CCCNc1ncc2nccnc2n1
Cc1ccc(Nc2ncnc3nccnc23)cc1
Cc1ccc(N)cc1
C[NH+](C)CCCN
O=C(c1ncoc1-c1ccc(F)cc1)N1CCSCC1
O=C(c1ncoc1-c1ccccc1)N1CCSCC1
[O][=C][Branch2][Ring1][Ring1][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][S][C][C][Ring1][=Branch1]
[O][=C][Branch1][S][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][Ring1][=Branch1]
0.853486
10.599328
2.428396
0.734744
2.6697
0.586855
0.853486
10.599328
0.574916
[ 6, 13 ]
[ 6, 13 ]
O=C(c1cocn1)N1CCSCC1
O=Cc1ncoc1-c1ccc(F)cc1
Fc1ccccc1
C1CSCCN1
Cc1cc2cccc(C(=O)N3CCO[C@H](CC[NH+](C)C)C3)c2o1
O=C(c1cccc2ccoc12)N1CCOCC1
[C][C][=C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1]
[O][=C][Branch1][=C][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1]
0.919068
8.873056
3.762073
0.353693
1.11682
0.39666
0.919068
8.873056
0.359132
[ -1, -1 ]
[ 7, 14 ]
C[NH+](C)CC[C@@H]1CN(C=O)CCO1
Cc1cc2cccc(C(=O)N3CCOCC3)c2o1
Cc1cc2ccccc2o1
CC[NH+](C)C
CCOC(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc(OC)cc1
c1ccc([C@H]2NCCC3CCCC[C@H]32)cc1
[C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C][C][C][C@H1][Ring1][#Branch1][C@H1][Ring1][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
[C][=C][C][=C][Branch1][#C][C@H1][N][C][C][C][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S]
0.919297
8.645791
3.23231
0.505054
3.5198
0.690974
0.919297
8.645791
0.330724
[ -1, -1 ]
[ 4, 15 ]
COc1ccc([C@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1
CCOC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1
CCOC=O
COc1ccccc1
CC(C)c1[nH]nc(N)c1-c1cccs1
c1csc(-c2cn[nH]c2)c1
[C][C][Branch1][C][C][C][NH1][N][=C][Branch1][C][N][C][=Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1]
[C][=C][S][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][#Branch2]
0.795198
9.02258
2.666137
0.666818
2.8438
0.608178
0.795198
9.02258
0.377823
[ -1, -1 ]
[ 2, 8 ]
Nc1n[nH]cc1-c1cccs1
CC(C)c1cc(N)n[nH]1
CCC
c1ccsc1
COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[NH+]=C([O-])N(c4ccc5c(c4)OCO5)C3=O)c2C)cc1
O=C1[NH+]=CN(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccn(-c2ccccc2)c1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][P][N][C][Branch1][C][C][=C][C][Branch2][Ring2][C][/C][=C][/C][=Branch1][C][=O][NH1+1][=C][Branch1][C][O-1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2][C][C][=C][Ring2][Ring1][S]
[O][=C][NH1+1][=C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][S][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O]
0.320235
6.636478
3.213436
0.510447
0.36314
0.30435
0.320235
6.636478
0.07956
[ 7, 20 ]
[ 12, 20 ]
C=C1C(=O)[NH+]=C([O-])N(c2ccc3c(c2)OCO3)C1=O
COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC([O-])=[NH+]C3=O)c2C)cc1
COC(=O)c1ccc(-n2c(C)ccc2C)cc1
c1ccc2c(c1)OCO2
C[NH+](C)CCCOc1c(F)cc(N)cc1F
c1ccccc1
[C][NH1+1][Branch1][C][C][C][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][F]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.570672
8.557683
3.546594
0.415259
0.4604
0.316263
0.570672
8.557683
0.31971
[ -1, -1 ]
[ 2, 6 ]
CCCOc1c(F)cc(N)cc1F
C[NH+](C)CCCO
C[NH2+]C
Nc1cc(F)cc(F)c1
CN(C)CC[N@@H+](Cc1ccncc1)Cc1ccc(C(F)(F)F)cc1
c1ccc(C[NH2+]Cc2ccncc2)cc1
[C][N][Branch1][C][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
[C][=C][C][=C][Branch1][N][C][NH2+1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C]
0.835772
7.201687
3.704399
0.370172
2.2471
0.535095
0.835772
7.201687
0.150211
[ 6, 13 ]
[ 5, 13 ]
CN(C)CC[NH2+]Cc1ccc(C(F)(F)F)cc1
CN(C)CC[N@H+](C)Cc1ccncc1
Cc1ccncc1
FC(F)(F)c1ccccc1
C[C@H](C(=O)Nc1nc2ccc(F)cc2s1)[N@H+](C)CC(=O)Nc1ccccc1Cl
O=C(C[NH2+]CC(=O)Nc1nc2ccccc2s1)Nc1ccccc1
[C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N@H1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
[O][=C][Branch2][Ring1][=Branch1][C][NH2+1][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.57228
7.963345
3.625112
0.392825
2.5692
0.574545
0.57228
7.963345
0.245418
[ 3, 16 ]
[ 3, 16 ]
C[C@H](C=O)[N@H+](C)CC(=O)Nc1ccccc1Cl
C[NH2+][C@H](C)C(=O)Nc1nc2ccc(F)cc2s1
Nc1nc2ccc(F)cc2s1
CC(=O)Nc1ccccc1Cl
COc1ccc(Cl)cc1NS(=O)(=O)N1CCCCCC1
O=S(=O)(Nc1ccccc1)N1CCCCCC1
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1]
0.928316
8.606172
1.969716
0.865795
2.8813
0.612771
0.928316
8.606172
0.325771
[ -1, -1 ]
[ 8, 12 ]
NS(=O)(=O)N1CCCCCC1
COc1ccc(Cl)cc1N[SH](=O)=O
COc1ccc(Cl)cc1
C1CCCNCC1
Cc1c(NC(=O)C[N@H+]2CCCN(C(=O)c3cccnc3)CC2)cnn1C
O=C(C[N@H+]1CCCN(C(=O)c2cccnc2)CC1)Nc1cn[nH]c1
[C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N@H1+1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][N][Ring2][Ring1][Branch2][C]
[O][=C][Branch2][Ring1][=Branch2][C][N@H1+1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][=N][NH1][C][=Ring1][Branch1]
0.772192
10.121131
3.833414
0.33331
-0.50698
0.197779
0.772192
10.121131
0.515141
[ 2, 13 ]
[ 5, 11 ]
C[N@H+]1CCCN(C(=O)c2cccnc2)CC1
Cc1c(NC(=O)C[N@H+]2CCCNCC2)cnn1C
Cc1c(NC=O)cnn1C
O=Cc1cccnc1