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
O=C(CSc1nc2ccccc2[nH]1)N1CCCc2ccccc21
O=C(CSc1nc2ccccc2[nH]1)N1CCCc2ccccc21
[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.748799
8.720116
2.097733
0.829219
3.6344
0.70501
0.748799
8.720116
0.340014
[ -1, -1 ]
[ 3, 12 ]
O=C(CS)N1CCCc2ccccc21
O=CCSc1nc2ccccc2[nH]1
c1ccc2[nH]cnc2c1
c1ccc2c(c1)CCCN2
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
0.531667
9.734759
2.178121
0.806251
2.6731
0.587271
0.531667
9.734759
0.466845
[ 11, 15 ]
[ 1, 18 ]
O=CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN([SH](=O)=O)CC1
O=[N+]([O-])c1ccccc1Cl
Fc1ccc(F)cc1
CN(C)c1ncccc1CNC(=O)[C@@H]1CCCO[C@@H]1c1ccn[nH]1
O=C(NCc1cccnc1)[C@@H]1CCCO[C@@H]1c1ccn[nH]1
[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
0.871454
7.816105
3.572984
0.407719
1.6548
0.462551
0.871454
7.816105
0.227013
[ -1, -1 ]
[ 10, 18 ]
O=C[C@@H]1CCCO[C@@H]1c1ccn[nH]1
CN(C)c1ncccc1CNC(=O)[C@@H]1CCCOC1
CN(C)c1ncccc1CN
c1cn[nH]c1
Cc1cccc(CNC(=O)c2ccc(C3CCN(C(=O)c4ccccn4)CC3)nc2)n1
O=C(NCc1ccccn1)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)nc1
[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2]
0.691701
8.027448
2.388131
0.746248
3.12982
0.643209
0.691701
8.027448
0.253431
[ 5, 19 ]
[ 9, 17 ]
O=C(c1ccccn1)N1CCC(c2ccccn2)CC1
Cc1cccc(CNC(=O)c2ccc(C3CCNCC3)nc2)n1
Cc1cccc(CNC=O)n1
O=Cc1ccccn1
COCCc1ccc(OC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1
c1ccc(OC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1
[C][O][C][C][C][=C][C][=C][Branch1][P][O][C][C@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][P][O][C][C@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
0.869653
7.490358
4.28628
0.20392
2.1017
0.517287
0.869653
7.490358
0.186295
[ -1, -1 ]
[ 3, 9 ]
O=C1CS[C@@H](c2ccccc2)N1CC[NH+]1CCOCC1
O=C1CS[C@@H](c2ccccc2)N1CC[NH+]1CCOCC1
[O][=C][C][S][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
[O][=C][C][S][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
0.859568
8.357359
4.103405
0.25617
0.1757
0.281393
0.859568
8.357359
0.29467
[ 4, 13 ]
[ 4, 12 ]
O=C1CSCN1CC[NH+]1CCOCC1
CN1C(=O)CS[C@H]1c1ccccc1
c1ccccc1
C[NH+]1CCOCC1
COc1ccc(C(=O)[O-])cc1NC(=O)C(C)(C)C
c1ccccc1
[C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.86905
7.835793
2.395238
0.744218
1.0433
0.387655
0.86905
7.835793
0.229474
[ -1, -1 ]
[ 5, 11 ]
COc1ccccc1NC(=O)C(C)(C)C
COc1ccc(C(=O)[O-])cc1N
O=C[O-]
CC(C)(C)C=O
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cncn1-c1ccc(F)cc1
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cncn1-c1ccccc1
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.53958
8.174261
2.45311
0.727683
4.2486
0.780236
0.53958
8.174261
0.271783
[ 1, 23 ]
[ 7, 18 ]
O=C(Nc1ccccc1)c1cncn1-c1ccc(F)cc1
O=CNc1cccc(-c2nnc3n2CCCCC3)c1
c1nnc2n1CCCCC2
Fc1ccc(-n2ccnc2)cc1
CCS(=O)(=O)N1CCC2(CC1)C[C@@H](OCC1CCOCC1)CO2
C1CC2(CCN1)C[C@@H](OCC1CCOCC1)CO2
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][#C]
[C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][C@@H1][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][S]
0.752143
8.586903
3.863445
0.32473
1.4028
0.431687
0.752143
8.586903
0.323363
[ -1, -1 ]
[ 4, 12 ]
C1CC2(CCN1)C[C@@H](OCC1CCOCC1)CO2
CCS(=O)(=O)N1CCC2(CCCO2)CC1
CC[SH](=O)=O
OCC1CCOCC1
Cc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)[NH+](C)C)c(C)c1
O=S(=O)(NCCc1ccc[nH]1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.820048
7.682406
3.680427
0.377021
0.80604
0.358596
0.820048
7.682406
0.210301
[ 4, 10 ]
[ 4, 9 ]
Cn1cccc1[C@@H](CN[SH](=O)=O)[NH+](C)C
CNS(=O)(=O)c1ccc(C)cc1C
Cc1cccc(C)c1
Cn1cccc1C[NH+](C)C
CCCCN(Cc1cccc(Cl)c1)C(=O)c1[nH]nnc1C
O=C(NCc1ccccc1)c1cnn[nH]1
[C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][NH1][Ring1][Branch1]
0.891099
7.107994
2.581468
0.691009
3.20902
0.65291
0.891099
7.107994
0.138499
[ 5, 14 ]
[ 5, 14 ]
CCCCN(C)C(=O)c1[nH]nnc1C
CCCCN(C=O)Cc1cccc(Cl)c1
Clc1ccccc1
Cc1c[nH]nn1
CC(C)c1nn(C)cc1NC(=O)N1CCC[C@@H]1C[C@H](O)c1ccco1
O=C(Nc1cn[nH]c1)N1CCC[C@@H]1CCc1ccco1
[C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1]
[O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1]
0.870287
7.717008
3.590544
0.402702
3.2565
0.658725
0.870287
7.717008
0.214626
[ 9, 16 ]
[ 8, 16 ]
NC(=O)N1CCC[C@@H]1C[C@H](O)c1ccco1
CC(C)c1nn(C)cc1NC(=O)N1CCCC1
CC(C)c1ccn(C)n1
C[C@H](O)c1ccco1
CCn1cc(N[C@@H](C(=O)OC)c2cccc(Br)c2)cn1
c1ccc(CNc2cn[nH]c2)cc1
[C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][#Branch2][C][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=N]
0.851869
9.256737
2.764047
0.638844
2.9917
0.626293
0.851869
9.256737
0.407092
[ 4, 10 ]
[ 4, 10 ]
COC(=O)[C@H](N)c1cccc(Br)c1
CCn1cc(NCC(=O)OC)cn1
CCn1cccn1
Brc1ccccc1
CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1
O=C(Nc1nncs1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
[C][C][Branch1][C][C][S][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][S][Ring2][Ring1][=Branch1]
[O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C]
0.556834
7.361589
2.952766
0.584924
3.1395
0.644395
0.556834
7.361589
0.170199
[ 8, 15 ]
[ 8, 15 ]
O=C[C@H]1CCCN(S(=O)(=O)c2cccs2)C1
CC(C)Sc1nnc(NC(=O)[C@H]2CCCNC2)s1
CC(C)Sc1nnc(N)s1
O=[SH](=O)c1cccs1
O=C(c1snnc1-c1ccccc1)N1CCc2ccccc2C1
O=C(c1snnc1-c1ccccc1)N1CCc2ccccc2C1
[O][=C][Branch1][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
[O][=C][Branch1][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
0.726523
9.124681
2.180547
0.805558
3.4036
0.676742
0.726523
9.124681
0.390585
[ 6, 12 ]
[ 6, 12 ]
CCNC(=O)[C@@H](C)NC(=O)c1cnn(-c2ccccc2F)c1
c1ccc(-n2cccn2)cc1
[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N]
[C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
0.873073
7.890797
2.556491
0.698145
1.2658
0.414907
0.873073
7.890797
0.23635
[ 6, 13 ]
[ 6, 13 ]
NC(=O)c1cnn(-c2ccccc2F)c1
CCNC(=O)[C@@H](C)NC(=O)c1cn[nH]c1
CCNC(=O)CC
Fc1ccccc1
COc1ccc(CNc2ccc(C(=O)[O-])cc2C)cc1OC
c1ccc(CNc2ccccc2)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C][O][C]
[C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
0.883115
10.168702
2.188056
0.803413
1.98782
0.503339
0.883115
10.168702
0.521088
[ -1, -1 ]
[ 5, 11 ]
CNc1ccc(C(=O)[O-])cc1C
COc1ccc(CNc2ccccc2C)cc1OC
COc1ccccc1OC
O=C[O-]
O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1cc(F)ccc1F
O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1
[O][=C][Branch2][Ring1][O][O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F]
[O][=C][Branch2][Ring1][O][O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.661163
10.308088
2.251429
0.785306
3.1005
0.639618
0.661163
10.308088
0.538511
[ 1, 6 ]
[ 6, 17 ]
O=C(OCc1ncno1)c1cc(F)ccc1F
O=COCc1nc(-c2ccc3c(c2)OCO3)no1
c1ccc2c(c1)OCO2
Fc1ccc(F)cc1
CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1
O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
[C][S][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C]
0.741908
8.103851
2.097676
0.829235
3.3351
0.668352
0.741908
8.103851
0.262981
[ 6, 18 ]
[ 7, 15 ]
O=Cc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
CSc1cccc(NC(=O)c2ccc(Cl)cc2)c1
CSc1cccc(N)c1
O=[SH](=O)N1CCOCC1
CC(C)(C)c1nc([N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)no1
O=S(=O)([N-]c1ncon1)c1cnn(-c2ccccc2)c1
[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=N][O][Ring2][Ring1][Ring2]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][N-1][C][N][=C][O][N][=Ring1][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O]
0.718942
8.562787
3.356887
0.469461
2.9469
0.620806
0.718942
8.562787
0.320348
[ 6, 14 ]
[ 6, 10 ]
[NH-]S(=O)(=O)c1cnn(-c2ccccc2)c1
CC(C)(C)c1nc([N-][SH](=O)=O)no1
CC(C)(C)c1ncno1
c1ccc(-n2cccn2)cc1
COCc1nn(-c2nc(C)cc(C)n2)c(N)c1C
c1cnc(-n2cccn2)nc1
[C][O][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Branch1][C][N][=C][Ring1][=C][C]
[C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O]
0.884408
9.07497
2.66967
0.665808
1.31616
0.421075
0.884408
9.07497
0.384371
[ -1, -1 ]
[ 2, 5 ]
Cc1cc(C)nc(-n2ncc(C)c2N)n1
COCc1n[nH]c(N)c1C
COC
Cc1cc(C)ncn1
O=CN[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1
c1ccccc1
[O][=C][N][C@H1][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.681479
6.551063
3.197656
0.514955
1.9026
0.492901
0.681479
6.551063
0.068883
[ -1, -1 ]
[ 3, 10 ]
O=CNCS(=O)(=O)c1ccccc1
O=CN[C@@H]([SH](=O)=O)C(Cl)(Cl)Cl
ClC(Cl)Cl
c1ccccc1
CCN(C(C)=O)C1CCC([NH2+]CC(=O)[O-])CC1
C1CCCCC1
[C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][Branch1][Branch2][NH2+1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][O]
[C][C][C][C][C][C][Ring1][=Branch1]
0.635804
8.458687
4.066051
0.266843
-1.5207
0.07362
0.635804
8.458687
0.307336
[ -1, -1 ]
[ 5, 10 ]
O=C([O-])C[NH2+]C1CCCCC1
CCN(C(C)=O)C1CCC([NH3+])CC1
CCNC(C)=O
CC(=O)[O-]
CC[NH+](CC)CCC[NH+]1C[C@H]2CC=CC[C@H]2C1
C1=CC[C@H]2C[NH2+]C[C@H]2C1
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2]
[C][=C][C][C@H1][C][NH2+1][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2]
0.592329
9.4062
6.223536
0
-0.2179
0.233186
0.592329
9.4062
0.425775
[ -1, -1 ]
[ 4, 7 ]
Cc1csc(NC(=O)c2snnc2-c2ccccc2)n1
O=C(Nc1nccs1)c1snnc1-c1ccccc1
[C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1]
[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.80631
9.078232
2.272429
0.779306
3.22232
0.654539
0.80631
9.078232
0.384779
[ 4, 12 ]
[ 5, 12 ]
O=Cc1snnc1-c1ccccc1
Cc1csc(NC(=O)c2cnns2)n1
Cc1csc(N)n1
c1ccccc1
COCCOCC1CCN(C(=O)NCc2ccc(OC)cc2)CC1
O=C(NCc1ccccc1)N1CCCCC1
[C][O][C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
0.740062
6.642785
2.017989
0.852003
2.2798
0.5391
0.740062
6.642785
0.080348
[ 5, 13 ]
[ 5, 11 ]
COc1ccc(CNC(=O)N2CCCCC2)cc1
COCCOCC1CCN(C=O)CC1
COCCOC
COc1ccc(CN)cc1
Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1
O=C(C[NH+]1CCOCC1)Nc1cnn(-c2ccccc2)c1
[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2]
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O]
0.874581
6.714225
4.031577
0.276692
1.11974
0.397018
0.874581
6.714225
0.089278
[ 3, 16 ]
[ 3, 16 ]
Cc1n[nH]c(C)c1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1
CC(=O)Nc1c(C)nn(-c2ccccc2)c1C
c1ccccc1
C[C@@H]1C[NH2+]C[C@@H](C)O1
Cc1ccc(C(=O)NC[C@H]2Cc3cccc(-c4ccncc4)c3O2)cc1C
O=C(NC[C@H]1Cc2cccc(-c3ccncc3)c2O1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C]
[O][=C][Branch2][Ring1][#Branch2][N][C][C@H1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.763887
10.342327
2.636187
0.675375
4.09894
0.761906
0.763887
10.342327
0.542791
[ 4, 15 ]
[ 6, 15 ]
NC[C@H]1Cc2cccc(-c3ccncc3)c2O1
Cc1ccc(C(=O)NC[C@H]2Cc3ccccc3O2)cc1C
Cc1ccc(C=O)cc1C
c1ccncc1
CC(C)C[N@H+]1CCC[C@@H]1c1ccc(NC2CC2)nc1
c1cc(NC2CC2)ncc1[C@H]1CCC[NH2+]1
[C][C][Branch1][C][C][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2]
[C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][C@H1][C][C][C][NH2+1][Ring1][Branch1]
0.848121
9.321214
4.492153
0.145099
2.0317
0.508713
0.848121
9.321214
0.415152
[ -1, -1 ]
[ 3, 8 ]
c1cc(NC2CC2)ncc1[C@H]1CCC[NH2+]1
CC(C)C[NH+]1CCCC1
CC(C)C
c1ccc(NC2CC2)nc1
COCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
O=S(=O)(Cc1ccccc1)N1CCCCC1
[C][O][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
0.717577
6.39519
2.229831
0.791477
1.7835
0.478314
0.717577
6.39519
0.049399
[ 6, 14 ]
[ 10, 14 ]
O=[SH](=O)Cc1c(F)cccc1Cl
COCCNC(=O)C1CCN(S(C)(=O)=O)CC1
COCCNC(=O)C1CCNCC1
Fc1cccc(Cl)c1
COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2cccc(C)c2)NC(C)=O)CC1
O=C(CCc1ccccc1)NC1CCN(C(=O)Nc2ccccc2)CC1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
0.601492
7.177856
2.591916
0.688024
2.86352
0.610593
0.601492
7.177856
0.147232
[ 7, 19 ]
[ 10, 17 ]
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCNCC1
COc1ccccc1NC(=O)N1CCC(NC=O)CC1
COc1ccccc1NC=O
CC(=O)NCCc1cccc(C)c1
O=C1OC(c2cccc(F)c2)=N/C1=C\c1cccc(I)c1
O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1
[O][=C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][/C][Ring1][N][=C][\C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1]
[O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][/C][Ring1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]
0.442805
11.255
2.325083
0.764262
3.7748
0.722206
0.442805
11.255
0.656875
[ 3, 12 ]
[ 3, 12 ]
O=C1OC=N/C1=C\c1cccc(I)c1
O=C1CN=C(c2cccc(F)c2)O1
Fc1ccccc1
Cc1cccc(I)c1
Fc1ccc(NCc2cc(C[NH+]3CCCCC3)cs2)cc1
c1ccc(NCc2cc(C[NH+]3CCCCC3)cs2)cc1
[F][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Ring2]
[C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Ring2]
0.867735
10.557097
3.476908
0.435169
3.0681
0.63565
0.867735
10.557097
0.569637
[ 6, 10 ]
[ 5, 10 ]
Cc1cc(C[NH+]2CCCCC2)cs1
Cc1csc(CNc2ccc(F)cc2)c1
Nc1ccc(F)cc1
C1CC[NH2+]CC1
Cc1cc(C)c2[nH]c(C)c(CC(=O)NCc3cccs3)c2c1
O=C(Cc1c[nH]c2ccccc12)NCc1cccs1
[C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1]
0.750838
10.125461
2.302515
0.77071
4.01356
0.751449
0.750838
10.125461
0.515683
[ -1, -1 ]
[ 9, 13 ]
CC(=O)NCc1cccs1
Cc1cc(C)c2[nH]c(C)c(CC(N)=O)c2c1
Cc1cc(C)c2[nH]c(C)cc2c1
Cc1cccs1
COc1ccc(-c2ccccc2)cc1N1C(=O)[C@H]2C[C@@H]1CN2C(=O)CCO
O=C1[C@H]2C[C@H](CN2)N1c1cccc(-c2ccccc2)c1
[C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][=Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][O]
[O][=C][C@H1][C][C@H1][Branch1][Branch1][C][N][Ring1][Branch1][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N]
0.87943
10.996533
3.79076
0.345497
2.0607
0.512265
0.87943
10.996533
0.624567
[ 5, 13 ]
[ 13, 21 ]
O=C1N[C@@H]2C[C@H]1N(C(=O)CCO)C2
COc1ccc(-c2ccccc2)cc1N1C(=O)[C@H]2C[C@@H]1CN2
COc1ccc(-c2ccccc2)cc1
O=CCCO
CCc1ccc(C[NH2+]/C=C/C(=O)c2ccc(Br)cc2)cc1
O=C(/C=C/[NH2+]Cc1ccccc1)c1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][NH2+1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1]
[O][=C][Branch1][=N][/C][=C][/NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.631276
9.297989
2.855464
0.612724
3.4715
0.685058
0.631276
9.297989
0.412249
[ 5, 11 ]
[ 6, 11 ]
[NH3+]/C=C/C(=O)c1ccc(Br)cc1
CCc1ccc(C[NH2+]/C=C/C=O)cc1
CCc1ccc(C)cc1
Brc1ccccc1
CC(C)[N@@H+]1CCN(Cc2cnn(-c3cccc(Cl)c3)c2)C[C@@H]1CCO
c1ccc(-n2cc(CN3CC[NH2+]CC3)cn2)cc1
[C][C][Branch1][C][C][N@@H1+1][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][C][C@@H1][Ring2][Ring1][Ring1][C][C][O]
[C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][Branch1][#Branch2][C][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][C]
0.814841
7.654776
4.131583
0.248119
1.3856
0.42958
0.814841
7.654776
0.206847
[ 6, 11 ]
[ 6, 11 ]
Cc1cnn(-c2cccc(Cl)c2)c1
CC(C)[N@@H+]1CCN(Cc2cn[nH]c2)C[C@@H]1CCO
CC(C)[N@@H+]1CCNC[C@@H]1CCO
Clc1ccccc1
Cc1cccnc1CNC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
O=C(NCc1ccccn1)c1ccccc1
[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.684339
8.063288
2.261742
0.78236
3.24702
0.657564
0.684339
8.063288
0.257911
[ -1, -1 ]
[ 10, 13 ]
O=[N+]([O-])c1cccc(C(F)(F)F)c1
Cc1cccnc1CNC(=O)c1cccc(C(F)(F)F)c1
Cc1cccnc1CNC=O
O=[NH+][O-]
COc1ccc(Br)cc1C(=O)Nc1nc(C)cc(C)n1
O=C(Nc1ncccn1)c1ccccc1
[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.935389
8.168131
1.969527
0.865849
3.11684
0.64162
0.935389
8.168131
0.271016
[ -1, -1 ]
[ 8, 11 ]
Cc1cc(C)nc(NC=O)n1
COc1ccc(Br)cc1C(N)=O
COc1ccc(Br)cc1
Cc1cc(C)ncn1
COC(=O)c1cc(C)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)[O-]
O=C(Nc1cccs1)[C@@H]1CC=CCC1
[C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][Branch1][C][C][=C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O-1]
[O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][C][=C][C][C][Ring1][=Branch1]
0.660774
9.949362
3.684799
0.375772
1.89412
0.491863
0.660774
9.949362
0.49367
[ -1, -1 ]
[ 12, 20 ]
CC1=C(C)C[C@@H](C(=O)[O-])CC1
COC(=O)c1cc(C)sc1NC(=O)[C@H]1CCC(C)=C(C)C1
COC(=O)c1cc(C)sc1NC=O
O=C[O-]
CC(=O)NCCCCCc1nc2ccccc2n1Cc1cccc(Cl)c1
c1ccc(Cn2cnc3ccccc32)cc1
[C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S]
0.590257
7.739344
2.005983
0.855433
4.5869
0.82167
0.590257
7.739344
0.217418
[ 6, 18 ]
[ 8, 18 ]
Clc1cccc(Cn2cnc3ccccc32)c1
CC(=O)NCCCCCc1nc2ccccc2n1C
CCCCCNC(C)=O
Clc1ccccc1
Cc1cc([C@@H]2CCCN2C(=O)c2cccc3cn[nH]c23)no1
O=C(c1cccc2cn[nH]c12)N1CCC[C@H]1c1ccon1
[C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][O][Ring2][Ring1][Branch1]
[O][=C][Branch1][=C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][O][N][=Ring1][Branch1]
0.78871
6.047016
3.003225
0.570507
2.83662
0.607299
0.78871
6.047016
0.005877
[ 3, 10 ]
[ 3, 10 ]
O=C(c1cccc2cn[nH]c12)N1CCCC1
Cc1cc([C@@H]2CCCN2C=O)no1
Cc1ccno1
c1ccc2[nH]ncc2c1
CC(C)[C@@H]([NH3+])CN1CC=C(c2ccccc2)CC1
C1=C(c2ccccc2)CCNC1
[C][C][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][N]
0.86445
9.519172
3.30495
0.4843
2.0422
0.509999
0.86445
9.519172
0.439896
[ 5, 9 ]
[ 4, 9 ]
CN1CC=C(c2ccccc2)CC1
CC(C)[C@@H]([NH3+])CN1CC=CCC1
CC(C)C[NH3+]
c1ccccc1
C[C@@H]([NH2+]Cc1cc(C[NH+]2CCCCC2)cs1)C(N)=O
c1cc(C[NH+]2CCCCC2)cs1
[C][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][Branch1][C][N][=O]
[C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N]
0.632168
9.476221
5.367657
0
-0.7459
0.168517
0.632168
9.476221
0.434528
[ 2, 6 ]
[ 1, 6 ]
[NH3+]Cc1cc(C[NH+]2CCCCC2)cs1
C[C@@H]([NH2+]Cc1cccs1)C(N)=O
CCC(N)=O
C[NH+]1CCCCC1
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1nc(-c2ccc(Cl)cc2)no1
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1nc(-c2ccccc2)no1
[O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N]
[O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O]
0.496012
6.178055
1.930762
0.876925
4.9159
0.861966
0.496012
6.178055
0.022257
[ 1, 19 ]
[ 2, 19 ]
CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ncno1
c1ccc(-c2ccccc2)cc1
Clc1ccccc1
Cn1ncc(C(=O)[O-])c1C(=O)NC[C@H]1CCCO1
O=C(NC[C@H]1CCCO1)c1ccn[nH]1
[C][N][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
0.717538
8.820076
3.258463
0.497582
-1.3076
0.099721
0.717538
8.820076
0.352509
[ -1, -1 ]
[ 4, 10 ]
Cn1nccc1C(=O)NC[C@H]1CCCO1
Cn1ncc(C(=O)[O-])c1C=O
O=C[O-]
NC[C@H]1CCCO1
O=C(NC1CCCCCC1)c1snnc1-c1ccc(F)cc1
O=C(NC1CCCCCC1)c1snnc1-c1ccccc1
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.875619
7.886081
2.20036
0.799897
3.7968
0.7249
0.875619
7.886081
0.23576
[ 1, 14 ]
[ 1, 14 ]
O=Cc1snnc1-c1ccc(F)cc1
O=C(NC1CCCCCC1)c1cnns1
NC1CCCCCC1
Fc1ccccc1
Cc1nnc2ccc(N3CCC[C@@H](C(=O)[O-])C3)nn12
c1cc2nncn2nc1N1CCCCC1
[C][C][=N][N][=C][C][=C][C][Branch1][S][N][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=N][N][Ring2][Ring1][C][Ring1][#C]
[C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1]
0.716271
9.468203
3.318832
0.480334
-0.60098
0.186266
0.716271
9.468203
0.433525
[ -1, -1 ]
[ 7, 12 ]
O=C([O-])[C@@H]1CCCNC1
Cc1nnc2ccc(N3CCCCC3)nn12
Cc1nnc2cccnn12
O=C[O-]
Cc1ccc(OCc2nnc(SCC(=O)NC3CCCCC3)n2C)c(C)c1
O=C(CSc1nnc(COc2ccccc2)[nH]1)NC1CCCCC1
[C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][S][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=N][N][C][C][C][C][C][C][Ring1][=Branch1]
0.734772
7.203739
2.185495
0.804144
3.55194
0.69491
0.734772
7.203739
0.150467
[ 4, 12 ]
[ 4, 12 ]
Cn1c(CO)nnc1SCC(=O)NC1CCCCC1
CSc1nnc(COc2ccc(C)cc2C)n1C
Cc1cccc(C)c1
O=CNC1CCCCC1
[NH3+]CCCC[C@H]1NC(=O)[C@H]2C[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)CN2C1=O
O=C(Nc1ccccc1)N[C@@H]1C[C@@H]2C(=O)NCC(=O)N2C1
[NH3+1][C][C][C][C][C@H1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C@@H1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][O]
0.499888
6.620601
3.859125
0.325964
0.707
0.346466
0.499888
6.620601
0.077575
[ -1, -1 ]
[ 4, 11 ]
O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C[C@@H]2C(=O)NCC(=O)N2C1
[NH3+]CCCC[C@H]1NC(=O)[C@H]2CCCN2C1=O
CCCC[NH3+]
NC(=O)Nc1ccc(C(F)(F)F)cc1
COC(=O)c1ccc(NC(=O)Cn2ccc3cc(OC)ccc32)cc1
O=C(Cn1ccc2ccccc21)Nc1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.725997
8.993433
1.867374
0.895036
3.0752
0.63652
0.725997
8.993433
0.374179
[ -1, -1 ]
[ 7, 11 ]
COc1ccc2c(ccn2CC(N)=O)c1
COC(=O)c1ccc(NC(C)=O)cc1
COC(=O)c1ccccc1
COc1ccc2[nH]ccc2c1
CCn1ncnc1[C@H](C)NC(=O)c1cnc(Nc2ccccc2)nc1
O=C(NCc1ncn[nH]1)c1cnc(Nc2ccccc2)nc1
[C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N]
0.716249
6.795568
2.796397
0.629601
2.3226
0.544342
0.716249
6.795568
0.099446
[ 6, 15 ]
[ 8, 15 ]
NC(=O)c1cnc(Nc2ccccc2)nc1
CCn1ncnc1[C@H](C)NC(=O)c1cncnc1
CCc1ncnn1CC
Nc1ccccc1
O=C(NC/C=C\c1ccccc1)NC[C@@H]1CCS(=O)(=O)C1
O=C(NC/C=C\c1ccccc1)NC[C@@H]1CCS(=O)(=O)C1
[O][=C][Branch1][=N][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
[O][=C][Branch1][=N][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
0.863919
7.122132
2.829551
0.620128
1.4337
0.435471
0.863919
7.122132
0.140266
[ 5, 13 ]
[ 3, 13 ]
CNC(=O)NC[C@@H]1CCS(=O)(=O)C1
CNC(=O)NC/C=C\c1ccccc1
C=Cc1ccccc1
O=S1(=O)CCCC1
CCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
c1ccc2c(c1)CCN2
[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1]
0.885165
9.283648
2.107895
0.826316
0.8938
0.369345
0.885165
9.283648
0.410456
[ -1, -1 ]
[ 5, 14 ]
CC(=O)N1CCc2ccccc21
CCNS(=O)(=O)c1ccc2c(c1)CCN2
CCN[SH](=O)=O
CC=O
COC(=O)C(C(=O)OC)c1ccccc1[N+](=O)[O-]
c1ccccc1
[C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.343842
7.821824
2.205733
0.798362
1.0244
0.385341
0.343842
7.821824
0.227728
[ -1, -1 ]
[ 8, 14 ]
O=[N+]([O-])c1ccccc1
COC(=O)C(C(=O)OC)c1ccccc1
COC(=O)CC(=O)OC
O=[NH+][O-]
CCCCn1c(C[N@@H+]2C[C@@H]3CC[C@H]2C3)c[nH+]c1S(=O)(=O)C1CCCCC1
O=S(=O)(c1[nH]c(C[N@@H+]2C[C@@H]3CC[C@H]2C3)c[nH+]1)C1CCCCC1
[C][C][C][C][N][C][Branch1][=N][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][NH1+1][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1]
[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][NH1][C][Branch1][=N][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][NH1+1][=Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1]
0.782614
7.940331
5.971913
0
1.7759
0.477383
0.782614
7.940331
0.242541
[ 6, 16 ]
[ 6, 16 ]
CCCCn1c(C)c[nH+]c1S(=O)(=O)C1CCCCC1
CCCCn1c[nH+]cc1C[N@@H+]1C[C@@H]2CC[C@H]1C2
C1C[C@H]2C[C@@H]1C[NH2+]2
O=[SH](=O)C1CCCCC1
O=C1C[C@@H](NC(=O)NCc2cccs2)CN1
O=C1C[C@@H](NC(=O)NCc2cccs2)CN1
[O][=C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][N][Ring1][#C]
[O][=C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][N][Ring1][#C]
0.715847
9.446684
2.8714
0.608171
0.4358
0.31325
0.715847
9.446684
0.430835
[ -1, -1 ]
[ 3, 7 ]
NC(=O)NCc1cccs1
NC(=O)N[C@H]1CNC(=O)C1
O=C1CCCN1
Cc1cccs1
Cc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1S(=O)(=O)Nc1ccc(F)cc1
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)[C@H]1C[C@H]2C=C[C@@H]1C2
[C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
0.742694
8.58444
3.877013
0.320853
4.08562
0.760274
0.742694
8.58444
0.323055
[ 4, 19 ]
[ 7, 16 ]
Cc1ccc(NC=O)cc1S(=O)(=O)Nc1ccc(F)cc1
Cc1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc1
C1=C[C@H]2CC[C@@H]1C2
O=[SH](=O)Nc1ccc(F)cc1
CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC(=O)[O-]
O=C1N/C(=C/c2ccccc2)C(=O)N1c1ccccc1
[C][C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O-1]
[O][=C][N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.513494
10.630995
2.77712
0.635109
2.6181
0.580535
0.513494
10.630995
0.578874
[ 5, 11 ]
[ 6, 24 ]
CCOc1cc(C)cc(Cl)c1OCC(=O)[O-]
CCOc1cc(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1
O=C1CNC(=O)N1c1cccc(Cl)c1
O=C([O-])CO
CC(C)CN1C(=O)c2ccc(NC(=O)C(C)C)cc2C1=O
O=C1NC(=O)c2ccccc21
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][Ring1][S][=O]
[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
0.865731
7.728248
2.005191
0.85566
2.5331
0.570124
0.865731
7.728248
0.216031
[ -1, -1 ]
[ 3, 10 ]
COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCc2ccccc2C1
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][=Branch2]
[O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
0.608646
9.018257
2.920036
0.594276
4.1353
0.766359
0.608646
9.018257
0.377282
[ 12, 19 ]
[ 12, 19 ]
O=[SH](=O)c1ccc(-c2ccccn2)s1
COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1cccs1)CC2
COc1cc2c(cc1OC)[C@@H](C)NCC2
c1ccncc1
Cc1cc(C)c2[nH]c3nc(SCC[NH+]4CCCCC4)nnc3c2c1
c1ccc2c(c1)[nH]c1nc(SCC[NH+]3CCCCC3)nnc12
[C][C][=C][C][Branch1][C][C][=C][NH1][C][=N][C][Branch1][N][S][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=N][C][Branch1][N][S][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][Ring2][Ring1][Ring1]
0.714387
10.251784
3.854494
0.327287
2.28384
0.539595
0.714387
10.251784
0.531473
[ -1, -1 ]
[ 9, 12 ]
SCC[NH+]1CCCCC1
CCSc1nnc2c(n1)[nH]c1c(C)cc(C)cc12
Cc1cc(C)c2[nH]c3ncnnc3c2c1
C1CC[NH2+]CC1
CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-])c1ccccc1
O=C(Nc1ccccc1)C1CCCCC1
[C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
0.820267
10.44827
3.237999
0.503429
1.2057
0.407546
0.820267
10.44827
0.556034
[ -1, -1 ]
[ 1, 9 ]
O=C[C@@H]1CCCC[C@H]1C(=O)[O-]
CN(C(=O)C1CCCCC1)c1ccccc1
CNc1ccccc1
O=C[O-]
COc1ccc(C(C)C)cc1[C@@H]1CC(=O)Nc2c1cnn2CC(C)C
O=C1C[C@@H](c2ccccc2)c2cn[nH]c2N1
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C]
[O][=C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][N][Ring1][#C]
0.888833
8.389035
3.178891
0.520317
4.1452
0.767572
0.888833
8.389035
0.298629
[ -1, -1 ]
[ 10, 20 ]
CCCCOCc1ccn(CC(F)F)n1
c1cn[nH]c1
[C][C][C][C][O][C][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2]
[C][C][=N][NH1][C][=Ring1][Branch1]
0.657223
8.252008
2.628436
0.67759
2.4649
0.561771
0.657223
8.252008
0.281501
[ -1, -1 ]
[ 5, 9 ]
FC(F)Cn1cccn1
CCCCOCc1cc[nH]n1
CCCCOC
CC(F)F
O[C@H](CNCc1ccco1)C(F)(F)F
c1ccoc1
[O][C@H1][Branch1][O][C][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F]
[C][C][=C][O][C][=Ring1][Branch1]
0.784982
9.032712
2.86332
0.61048
1.2924
0.418165
0.784982
9.032712
0.379089
[ -1, -1 ]
[ 4, 9 ]
CNC[C@@H](O)C(F)(F)F
OCCNCc1ccco1
c1ccoc1
FC(F)F
Cc1[nH]c(N2CC[NH+](C)CC2)nc1C(=O)c1ccc(C(=O)[O-])cc1
O=C(c1ccccc1)c1c[nH]c(N2CC[NH2+]CC2)n1
[C][C][NH1][C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=N][Ring1][O]
0.676887
8.569715
3.906798
0.312343
-1.35268
0.094199
0.676887
8.569715
0.321214
[ 3, 14 ]
[ 3, 14 ]
Cc1[nH]cnc1C(=O)c1ccc(C(=O)[O-])cc1
Cc1[nH]c(N2CC[NH+](C)CC2)nc1C=O
C[NH+]1CCNCC1
O=C([O-])c1ccccc1
Cc1ccc(/C=C\C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1
O=C(/C=C\c1ccccc1)NCC12CC3CC(CC(C3)C1)C2
[C][C][=C][C][=C][Branch2][Ring1][S][/C][=C][\C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
0.797496
7.662739
3.931672
0.305236
4.72932
0.839114
0.797496
7.662739
0.207842
[ 5, 11 ]
[ 5, 11 ]
CC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
CCNC(=O)/C=C\c1ccc(C)cc1
Cc1ccc(C)cc1
C1C2CC3CC1CC(C2)C3
O=C(c1ccc(F)cc1)N1CC[C@H](n2nccn2)C1
O=C(c1ccccc1)N1CC[C@H](n2nccn2)C1
[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2]
0.821954
8.987911
2.806127
0.626821
1.5044
0.44413
0.821954
8.987911
0.373489
[ -1, -1 ]
[ 1, 12 ]
O=CN1CC[C@H](n2nccn2)C1
O=C(c1ccc(F)cc1)N1CCCC1
Fc1ccccc1
c1cn[nH]n1
Cc1n[nH]cc1-c1ncc(F)c(N2CCOCC2)n1
c1cc(N2CCOCC2)nc(-c2cn[nH]c2)n1
[C][C][=N][NH1][C][=C][Ring1][Branch1][C][=N][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N]
[C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring1][P]
0.880034
8.004685
2.856208
0.612512
1.15082
0.400824
0.880034
8.004685
0.250586
[ 5, 11 ]
[ 5, 11 ]
Fc1cncnc1N1CCOCC1
Cc1n[nH]cc1-c1ncc(F)cn1
Cc1cc[nH]n1
C1COCCN1
CCc1ccc(C[N@@H+]2CCC[C@H](C[NH+]3CCOCC3)C2)o1
c1coc(C[N@@H+]2CCC[C@H](C[NH+]3CCOCC3)C2)c1
[C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][O][Ring2][Ring1][Ring1]
[C][=C][O][C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring1]
0.770877
11.764248
5.596965
0
-0.448
0.205003
0.770877
11.764248
0.720531
[ 6, 11 ]
[ 6, 11 ]
C1C[NH2+]C[C@@H](C[NH+]2CCOCC2)C1
CCc1ccc(C[NH+]2CCCCC2)o1
CCc1ccc(C)o1
C[NH+]1CCOCC1
CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)sc(C)c1C
O=C(Nc1cccs1)c1ccn[nH]1
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][S][C][Branch1][C][C][=C][Ring1][S][C]
[O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
0.818904
8.959902
2.440469
0.731294
3.28994
0.662821
0.818904
8.959902
0.369988
[ -1, -1 ]
[ 4, 7 ]
Cc1cc(NC(=O)c2c(Br)cnn2C)sc1C
CCOC(=O)c1c(N)sc(C)c1C
CCOC=O
Cn1ncc(Br)c1C=O
CC[NH+](CC)CCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(C)C
c1ccc2c(c1)[nH]c1cc[nH]c12
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][N][Ring1][=N][C][Branch1][C][C][C]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][C][=C][NH1][C][=Ring1][Branch1][Ring1][=Branch2]
0.589323
9.342403
3.506242
0.426788
2.7585
0.597731
0.589323
9.342403
0.4178
[ -1, -1 ]
[ 4, 10 ]
CCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(C)C
CC[NH+](CC)CCCNC=O
CC[NH2+]CC
CC(C)n1ccc2c1c1ccccc1n2C
COc1cccc(C[NH2+]C[C@H]2OCCc3cn(C)nc32)c1
c1ccc(C[NH2+]C[C@H]2OCCc3c[nH]nc32)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH2+1][C][C@H1][O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch1][P][C][NH2+1][C][C@H1][O][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
0.885491
9.533345
3.984812
0.290054
0.8061
0.358604
0.885491
9.533345
0.441668
[ -1, -1 ]
[ 6, 9 ]
C[NH2+]C[C@H]1OCCc2cn(C)nc21
C[NH2+]Cc1cccc(OC)c1
COc1ccccc1
Cn1cc2c(n1)COCC2
CN(C[C@H](O)C[NH+]1CCOCC1)c1cc(C#N)ccc1C(F)(F)F
c1ccc(NCCC[NH+]2CCOCC2)cc1
[C][N][Branch1][#C][C][C@H1][Branch1][C][O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F]
[C][=C][C][=C][Branch1][=N][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S]
0.806126
8.55325
4.355151
0.184242
0.28928
0.295304
0.806126
8.55325
0.319156
[ 5, 11 ]
[ 5, 11 ]
C[C@@H](O)CN(C)c1cc(C#N)ccc1C(F)(F)F
CNC[C@H](O)C[NH+]1CCOCC1
C1COCC[NH2+]1
N#Cc1ccc(C(F)(F)F)cc1
CC[C@@H](Oc1ccccc1)C(=O)Nc1nc2c(s1)C[C@@H](C)CC2
O=C(COc1ccccc1)Nc1nc2c(s1)CCCC2
[C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][C][Ring1][Branch2]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
0.89908
7.91752
2.946471
0.586722
4.064
0.757626
0.89908
7.91752
0.23969
[ 3, 12 ]
[ 2, 12 ]
CCCC(=O)Nc1nc2c(s1)C[C@@H](C)CC2
CC[C@@H](Oc1ccccc1)C(N)=O
Oc1ccccc1
C[C@H]1CCc2ncsc2C1
COc1cccc(-c2c[nH]c([C@H]3COCC[N@@H+]3Cc3cn(C)c4ccccc34)n2)c1
c1ccc(-c2c[nH]c([C@H]3COCC[N@@H+]3Cc3c[nH]c4ccccc34)n2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=C][NH1][C][Branch2][Ring1][#Branch2][C@H1][C][O][C][C][N@@H1+1][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N]
[C][=C][C][=C][Branch2][Ring2][C][C][=C][NH1][C][Branch2][Ring1][#Branch1][C@H1][C][O][C][C][N@@H1+1][Ring1][=Branch1][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
0.538807
7.403291
4.234864
0.21861
2.7334
0.594656
0.538807
7.403291
0.175411
[ 6, 17 ]
[ 10, 16 ]
Cn1cc(C[NH+]2CCOCC2)c2ccccc21
COc1cccc(-c2c[nH]c([C@H]3COCC[NH2+]3)n2)c1
COc1cccc(-c2c[nH]cn2)c1
Cc1cn(C)c2ccccc12
CC(C)c1nnc2n1C[C@@H](NC(=O)c1cccnc1N(C)C)CC2
O=C(N[C@H]1CCc2nncn2C1)c1cccnc1
[C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][C]
[O][=C][Branch1][#C][N][C@H1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.922588
8.51114
3.111705
0.539513
1.6073
0.456733
0.922588
8.51114
0.313892
[ -1, -1 ]
[ 9, 12 ]
CN(C)c1ncccc1C(N)=O
CC(C)c1nnc2n1C[C@@H](NC=O)CC2
CC(C)c1nnc2n1CCCC2
CN(C)c1ccccn1
CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1
O=C(CN(CCc1ccccc1)C(=O)Cc1ccccc1)NC1CCCC1
[C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][N][C][N][Branch1][O][C][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]
0.697273
6.739942
2.545212
0.701368
4.1378
0.766665
0.697273
6.739942
0.092493
[ 2, 19 ]
[ 2, 19 ]
CCCN(CCc1ccccc1)C(=O)Cc1ccccc1
CC[C@@H](NCCc1ccccc1)C(=O)NC1CCCC1
O=CNC1CCCC1
O=CCc1ccccc1
O=C(Nc1ccccc1)N1CC2(CC(=O)N(CC3CC3)O2)C1
O=C(Nc1ccccc1)N1CC2(CC(=O)N(CC3CC3)O2)C1
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][O][Ring1][#Branch2][C][Ring1][=N]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][O][Ring1][#Branch2][C][Ring1][=N]
0.926492
9.510451
3.261226
0.496792
1.8468
0.486067
0.926492
9.510451
0.438806
[ -1, -1 ]
[ 8, 15 ]
O=C1CC2(CNC2)ON1CC1CC1
O=C1CC2(CN(C(=O)Nc3ccccc3)C2)ON1
O=CNc1ccccc1
CC1CC1
Cc1cc(NC(=O)C2(c3cccc(Cl)c3)CC2)ccc1Oc1cccnc1
O=C(Nc1ccc(Oc2cccnc2)cc1)C1(c2ccccc2)CC1
[C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2]
0.636768
7.869332
2.198596
0.800401
5.50602
0.934243
0.636768
7.869332
0.233666
[ 3, 19 ]
[ 6, 19 ]
Cc1cc(NC=O)ccc1Oc1cccnc1
Cc1cccc(NC(=O)C2(c3cccc(Cl)c3)CC2)c1
Clc1cccc(C2CC2)c1
Oc1cccnc1
N#Cc1cccc(C(=O)NCc2cccc(Oc3ccccn3)c2)c1
O=C(NCc1cccc(Oc2ccccn2)c1)c1ccccc1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.774659
8.885212
1.972211
0.865083
3.67558
0.710053
0.774659
8.885212
0.360651
[ 6, 15 ]
[ 6, 15 ]
O=CNCc1cccc(Oc2ccccn2)c1
N#Cc1cccc(C(=O)NCc2ccccc2)c1
N#Cc1ccccc1
Oc1ccccn1
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)c1
O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCCC1
[C][C][=C][C][=C][C][Branch2][Ring2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1]
0.809456
6.90687
2.613213
0.681939
2.79532
0.60224
0.809456
6.90687
0.113359
[ 6, 15 ]
[ 6, 13 ]
C[C@H]1CCCN(C(=O)C2CCN([SH](=O)=O)CC2)C1
Cc1cccc(CS(=O)(=O)N2CCCCC2)c1
Cc1cccc(C)c1
C[C@H]1CCCN(C=O)C1
Cc1cc(C(=O)N2CCC[N@@H+](Cc3ccncc3)CC2)ccc1Cl
O=C(c1ccccc1)N1CCC[N@@H+](Cc2ccncc2)CC1
[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][Cl]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
0.924122
9.663397
3.645949
0.386872
1.97442
0.501698
0.924122
9.663397
0.457925
[ 3, 10 ]
[ 5, 10 ]
c1cc(C[N@@H+]2CCCNCC2)ccn1
Cc1cc(C(=O)N2CCC[NH2+]CC2)ccc1Cl
Cc1cc(C=O)ccc1Cl
Cc1ccncc1
Fc1cccc(C[N@@H+]2CCC[C@@H](c3cc4cccnc4[nH]3)C2)c1
c1ccc(C[N@@H+]2CCC[C@@H](c3cc4cccnc4[nH]3)C2)cc1
[F][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][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1]
0.765944
11.417805
4.211021
0.225422
2.6645
0.586218
0.765944
11.417805
0.677226
[ 6, 11 ]
[ 6, 11 ]
c1cnc2[nH]c([C@@H]3CCC[NH2+]C3)cc2c1
Fc1cccc(C[NH+]2CCCCC2)c1
Cc1cccc(F)c1
c1cnc2[nH]ccc2c1
CCOC(=O)c1ccc(NS(=O)(=O)Cc2c(F)cccc2Cl)c(C)c1
O=S(=O)(Cc1ccccc1)Nc1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=C][Ring2][Ring1][Ring2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.765087
11.039165
2.123204
0.821942
3.90612
0.73829
0.765087
11.039165
0.629896
[ -1, -1 ]
[ 8, 12 ]
NS(=O)(=O)Cc1c(F)cccc1Cl
CCOC(=O)c1ccc(N[SH](=O)=O)c(C)c1
CCOC(=O)c1cccc(C)c1
Cc1c(F)cccc1Cl
CCCN(C[C@H](C)O)S(=O)(=O)c1ccc(C(=O)[O-])cc1
c1ccccc1
[C][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.75378
9.940438
3.036342
0.561045
-0.1684
0.239248
0.75378
9.940438
0.492555
[ -1, -1 ]
[ 7, 14 ]
O=C([O-])c1ccc([SH](=O)=O)cc1
CCCN(C[C@H](C)O)S(=O)(=O)c1ccccc1
CCCNC[C@H](C)O
O=C[O-]
O=C(NCc1cccc(C(=O)N2CCCC2)c1)c1ccc(Br)cc1F
O=C(NCc1cccc(C(=O)N2CCCC2)c1)c1ccccc1
[O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F]
[O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.842587
8.913311
1.871967
0.893724
3.7542
0.719683
0.842587
8.913311
0.364164
[ 8, 16 ]
[ 8, 16 ]
O=C(NCc1ccccc1)c1ccc(Br)cc1F
O=CNCc1cccc(C(=O)N2CCCC2)c1
O=CN1CCCC1
Fc1cccc(Br)c1
COc1c(C(=O)N[C@H](C)Cc2cc(C)cc(C)c2)c(C)nn1C
O=C(NCCc1ccccc1)c1cn[nH]c1
[C][O][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
0.922772
8.988943
2.826629
0.620963
2.71496
0.592398
0.922772
8.988943
0.373618
[ 3, 9 ]
[ 3, 9 ]
Cc1cc(C)cc(C[C@@H](C)NC=O)c1
COc1c(C(=O)NC(C)C)c(C)nn1C
COc1cc(C)nn1C
Cc1cccc(C)c1
CCCC[NH2+]CCCOc1ccc2ccccc2c1Br
c1ccc2ccccc2c1
[C][C][C][C][NH2+1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Br]
[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
0.729912
9.15426
2.993212
0.573368
3.7347
0.717294
0.729912
9.15426
0.394282
[ -1, -1 ]
[ 3, 8 ]
[NH3+]CCCOc1ccc2ccccc2c1Br
CCCC[NH2+]CCCO
CCCC
Brc1cccc2ccccc12
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)COc2ccc(C(N)=O)cc2)cc1
O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)COc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
0.740135
7.307721
2.351357
0.756755
1.8026
0.480653
0.740135
7.307721
0.163465
[ 6, 17 ]
[ 8, 17 ]
NC(=O)c1ccc(OCC(=O)N2CCCC2)cc1
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)CO)cc1
COc1ccc(NC=O)cc1
NC(=O)c1ccccc1
O=C([O-])Cn1ccc(-c2ccc([N+](=O)[O-])cc2)n1
c1ccc(-c2cc[nH]n2)cc1
[O][=C][Branch1][C][O-1][C][N][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring1][=C]
[C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O]
0.566433
9.345939
2.592214
0.687939
0.2082
0.285374
0.566433
9.345939
0.418242
[ -1, -1 ]
[ 7, 11 ]
O=[N+]([O-])c1ccccc1
O=C([O-])Cn1ccc(-c2ccccc2)n1
O=C([O-])Cn1cccn1
O=[NH+][O-]
C[C@H]([NH2+]Cc1ccncc1O[C@@H]1CC[NH2+]C1)c1cn[nH]c1
c1cc(C[NH2+]Cc2cn[nH]c2)c(O[C@@H]2CC[NH2+]C2)cn1
[C][C@H1][Branch2][Ring1][Ring1][NH2+1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
[C][=C][C][Branch1][O][C][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][Branch1][=Branch2][O][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2]
0.660196
9.299874
5.368592
0
-0.6562
0.179503
0.660196
9.299874
0.412484
[ 1, 9 ]
[ 1, 10 ]
[NH3+]Cc1ccncc1O[C@@H]1CC[NH2+]C1
C[C@H]([NH2+]Cc1ccncc1O)c1cn[nH]c1
CCc1cn[nH]c1
C1CC[NH2+]C1
O=C(Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1cccnc1
O=C(Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1cccnc1
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1]
0.775838
8.207035
2.248389
0.786175
2.9964
0.626868
0.775838
8.207035
0.275879
[ 2, 7 ]
[ 1, 7 ]
Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
O=C(Nc1ccccc1)c1cccnc1
O=Cc1cccnc1
c1nc(C2CC2)n[nH]1
Cc1cc(CCC(=O)NCc2nccn2C)cc([C@@H]2CCC[N@H+]2C)n1
O=C(CCc1ccnc([C@@H]2CCC[NH2+]2)c1)NCc1ncc[nH]1
[C][C][=C][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][N@H1+1][Ring1][Branch1][C][=N][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Ring2][C][C][C][=C][C][=N][C][Branch1][Branch2][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=C][Ring1][O][N][C][C][=N][C][=C][NH1][Ring1][Branch1]
0.813139
8.851289
4.247967
0.214867
0.72212
0.348318
0.813139
8.851289
0.356411
[ 4, 17 ]
[ 5, 17 ]
CCc1cc(C)nc([C@@H]2CCC[N@H+]2C)c1
Cc1cc(CCC(=O)NCc2nccn2C)ccn1
Cn1ccnc1CNC=O
C[NH+]1CCCC1
CC[C@H](NC(=O)N(Cc1ccc(SC)cc1)C1CC1)c1[nH]c(C)c[nH+]1
O=C(NCc1[nH]cc[nH+]1)N(Cc1ccccc1)C1CC1
[C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1][C][NH1][C][Branch1][C][C][=C][NH1+1][=Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][C][NH1][C][=C][NH1+1][=Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
0.740827
7.116574
3.816539
0.338132
3.68442
0.711136
0.740827
7.116574
0.139572
[ 6, 18 ]
[ 6, 18 ]
CC[C@H](NC(=O)NC1CC1)c1[nH]c(C)c[nH+]1
CCCNC(=O)N(Cc1ccc(SC)cc1)C1CC1
CSc1ccc(C)cc1
Cc1c[nH+]c[nH]1
CCOc1cccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)c1O
O=C1/C(=C\c2ccccc2)C=CN1C[C@H]1CCCO1
[C][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][/C][=C][\C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch2][O]
[O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][N][C][C@H1][C][C][C][O][Ring1][Branch1]
0.596654
9.531152
3.053127
0.55625
2.6425
0.583523
0.596654
9.531152
0.441394
[ 7, 12 ]
[ 8, 12 ]
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C1
CCOc1cccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)c1O
CCOc1cccc(C)c1O
C[C@H]1CCCO1
O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
O=C(OCc1ccccc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
[O][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
[O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
0.247617
9.389174
2.974463
0.578725
3.4074
0.677207
0.247617
9.389174
0.423647
[ 12, 16 ]
[ 3, 16 ]
COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
O=[N+]([O-])c1ccccc1
O=C1NC(=O)[C@@H]2CC=CC[C@@H]12
CC(C)C1=CC(=NS(=O)(=O)c2ccc(Br)cc2)C=C(C(C)C)C1=O
O=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1
[C][C][Branch1][C][C][C][=C][C][=Branch2][Ring1][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][=O]
[O][=C][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]
0.694635
7.327494
2.815733
0.624076
4.3263
0.789753
0.694635
7.327494
0.165937
[ -1, -1 ]
[ 5, 9 ]
NS(=O)(=O)c1ccc(Br)cc1
CC(C)C1=CC(=N[SH](=O)=O)C=C(C(C)C)C1=O
CC(C)C1=CCC=C(C(C)C)C1=O
Brc1ccccc1
CNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
c1ccccc1
[C][N][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][S][Branch1][C][C][=Branch1][C][=O][=O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
0.812087
7.508879
2.094574
0.830122
0.2158
0.286304
0.812087
7.508879
0.18861
[ -1, -1 ]
[ 5, 15 ]
CNC(=O)CNS(C)(=O)=O
CNC(=O)CNc1ccc(OC)cc1OC
COc1cccc(OC)c1
C[SH](=O)=O