Datasets:
jarod0411
/
covid_linker

Dataset card Viewer Files Community
1
DockingScore
float64
6
12.2
smiles
stringlengths
23
93
scaffold_smiles
stringlengths
7
93
selfies
stringlengths
81
361
scaffold_selfies
stringlengths
31
343
sa
float64
1.31
7.01
norm_sa
float64
0
1
sol
float64
-2.95
5.28
norm_sol
float64
0
0.91
qed
float64
0.17
0.94
dock
float64
6
12.2
norm_dock
float64
0
0.78
split_min
sequencelengths
2
2
split_std
sequencelengths
2
2
overlap_p1
stringlengths
0
80
overlap_p2
stringlengths
0
76
seperate_p1
stringlengths
0
47
seperate_p2
stringlengths
0
55
9.984831
O=C(NCCCc1ccccc1)N(Cc1ccoc1)Cc1cccs1
O=C(NCCCc1ccccc1)N(Cc1ccoc1)Cc1cccs1
[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1]
[O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1]
2.263911
0.78174
4.6857
0.833771
0.596771
9.984831
0.498104
[ 1, 12 ]
[ 1, 12 ]
O=CN(Cc1ccoc1)Cc1cccs1
O=C(NCCCc1ccccc1)NCc1cccs1
NCCCc1ccccc1
Cc1ccoc1
8.173927
CCOC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1
O=C(Nc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C]
2.823076
0.621978
4.5712
0.819748
0.554139
8.173927
0.271741
[ 11, 18 ]
[ 11, 18 ]
O=Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1
CCOC(=O)c1ccccc1NC(=O)c1ccc([NH-])cc1
CCOC(=O)c1ccccc1N
O=[SH](=O)c1cccs1
8.229419
COC(=O)c1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1
O=S(=O)(Nc1ccncc1)c1ccccc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.951793
0.870916
1.97742
0.502065
0.872948
8.229419
0.278677
[ -1, -1 ]
[ 7, 11 ]
O=[SH](=O)Nc1ccncc1
COC(=O)c1ccc(S(N)(=O)=O)c(C)c1
COC(=O)c1cccc(C)c1
c1ccncc1
11.546957
Cc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c2ccccc2)c1
O=C(Nc1ccccc1)[C@H](OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccccc1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][P][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][P][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
4.132251
0.247928
4.73864
0.840255
0.606629
11.546957
0.69337
[ 9, 13 ]
[ 9, 13 ]
O=C(OCc1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2
Cc1cc(C)cc(NC(=O)[C@H](OC=O)c2ccccc2)c1
Cc1cc(C)cc(NC=O)c1
C1=C[C@H]2CC[C@@H]1C2
7.966166
O=C(Nc1nc2ccccc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
O=C(Nc1nc2ccccc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
1.953603
0.870399
4.3492
0.792557
0.519633
7.966166
0.245771
[ 11, 15 ]
[ 2, 15 ]
10.45558
CCOCC[N@H+]1CCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C[C@@H]1CC
c1ccc(N2CC[NH2+]CC2)cc1
[C][C][O][C][C][N@H1+1][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][C][#N][=C][Ring1][N][C][C@@H1][Ring2][Ring1][C][C][C]
[C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N]
4.732338
0.076475
0.56868
0.329525
0.322563
10.45558
0.556947
[ -1, -1 ]
[ 8, 13 ]
N#Cc1cccc(N)c1[N+](=O)[O-]
CCOCC[N@H+]1CCN(c2cc(N)cc(C#N)c2)C[C@@H]1CC
CCOCC[N@H+]1CCNC[C@@H]1CC
O=[NH+][O-]
7.983788
Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCN(c4nccn5c(C)nnc45)C3)CC2=O)cc1C
O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)[C@@H]1CC(=O)N(c2ccccc2)C1
[C][C][=C][C][=C][Branch2][Ring2][O][N][C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][P][C][=N][C][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C][C]
[O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][=C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
3.368356
0.466184
1.79756
0.480036
0.674145
7.983788
0.247973
[ 4, 14 ]
[ 7, 14 ]
Cc1nnc2c(N3CC[C@H](NC=O)C3)nccn12
Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCNC3)CC2=O)cc1C
Cc1ccc(N2CCCC2=O)cc1C
Cc1nnc2cnccn12
8.78746
C=CCc1ccc(OC(=O)C[N+](CC)(CC)CC)c(OC)c1
c1ccccc1
[C][=C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.755396
0.641315
3.2056
0.652491
0.304082
8.78746
0.348433
[ -1, -1 ]
[ 6, 10 ]
CC[N+](CC)(CC)CC(=O)O
C=CCc1ccc(OC(C)=O)c(OC)c1
C=CCc1cccc(OC)c1
CC[NH+](CC)CC
7.801043
Cc1nccn1CC1(CNC(=O)Nc2ccc(Cl)c3ncccc23)CC1
O=C(NCC1(Cn2ccnc2)CC1)Nc1cccc2ncccc12
[C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1]
[O][=C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
2.631079
0.676835
3.99502
0.749178
0.713703
7.801043
0.22513
[ 5, 12 ]
[ 5, 12 ]
CC1(CNC(=O)Nc2ccc(Cl)c3ncccc23)CC1
Cc1nccn1CC1(CNC(N)=O)CC1
Cc1ncc[nH]1
Clc1cccc2cccnc12
7.550253
COc1cc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCC#N
O=C(/C=C\c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
[C][O][C][=C][C][Branch2][Ring2][Ring2][/C][=C][\C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][#N]
[O][=C][Branch1][O][/C][=C][\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]
2.309802
0.768628
2.4523
0.560228
0.594831
7.550253
0.193782
[ 6, 12 ]
[ 4, 12 ]
C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
COc1cc(/C=C\C(=O)N2CCNCC2)ccc1OCC#N
COc1ccccc1OCC#N
Cc1ccc([SH](=O)=O)cc1
10.553135
O=C1CCCN1CCC(=O)N(Cc1ccc(O)cc1)Cc1cccnc1
O=C1CCCN1CCC(=O)N(Cc1ccccc1)Cc1cccnc1
[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.220348
0.794186
2.3285
0.545065
0.829034
10.553135
0.569142
[ 5, 11 ]
[ 7, 10 ]
O=CN(Cc1ccc(O)cc1)Cc1cccnc1
O=C(CCN1CCCC1=O)NCc1cccnc1
CCN1CCCC1=O
Cc1ccc(O)cc1
10.195813
CSc1ccccc1C(=O)[C@H]1CCC[N@@H+](Cc2ccc(NC(C)=O)cc2)C1
O=C(c1ccccc1)[C@H]1CCC[N@@H+](Cc2ccccc2)C1
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring1][P]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]
3.875847
0.321187
3.0447
0.632784
0.595467
10.195813
0.524477
[ 9, 15 ]
[ 9, 15 ]
CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1
CSc1ccccc1C(=O)[C@H]1CCC[N@@H+](C)C1
CSc1ccccc1C=O
CC(=O)Nc1ccccc1
10.965711
Cc1ccc(N2CCC([N@@H+]3CCC[C@@H](c4nc[nH]n4)C3)CC2)cc1Cl
c1ccc(N2CCC([N@@H+]3CCC[C@@H](c4nc[nH]n4)C3)CC2)cc1
[C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N@@H1+1][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][Cl]
[C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N@@H1+1][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
4.655141
0.098531
2.19782
0.529059
0.881809
10.965711
0.620714
[ 4, 8 ]
[ 8, 13 ]
c1nc([C@@H]2CCC[NH2+]C2)n[nH]1
Cc1ccc(N2CCC([NH+]3CCCCC3)CC2)cc1Cl
Cc1ccc(N2CCCCC2)cc1Cl
c1nc[nH]n1
9.208871
Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=O)[N-]C1=O
O=C1[N-]C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S1
[C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][/C][=C][\S][C][=Branch1][C][=O][N-1][C][Ring1][=Branch1][=O]
[O][=C][N-1][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring2][Ring1][Ring1]
3.231143
0.505388
2.93962
0.619914
0.786129
9.208871
0.401109
[ 3, 13 ]
[ 3, 13 ]
Cc1ccccc1/C=C1\SC(=O)[N-]C1=O
Cc1ccc(N2CCOCC2)cc1C
C1COCCN1
O=C1CSC(=O)[N-]1
9.076659
Cc1cc(F)ccc1NC(=O)C[NH+]1CCC([C@@H](O)c2ccccn2)CC1
O=C(C[NH+]1CCC(Cc2ccccn2)CC1)Nc1ccccc1
[C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C]
[O][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.811051
0.3397
1.49612
0.443116
0.758821
9.076659
0.384582
[ 7, 15 ]
[ 8, 15 ]
O=CC[NH+]1CCC([C@@H](O)c2ccccn2)CC1
Cc1cc(F)ccc1NC(=O)C[NH+]1CCCCC1
Cc1cc(F)ccc1N
OCc1ccccn1
9.05372
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1
O=C(Nc1ccccc1)C1=CNc2ncnn2[C@H]1c1ccc(OCc2ccccc2)cc1
[C][O][C][=C][C][Branch2][Ring1][P][C@H1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
3.002829
0.57062
4.9324
0.863987
0.385767
9.05372
0.381715
[ 4, 27 ]
[ 4, 6 ]
CC1=C(C(=O)Nc2ccccc2)Cn2ncnc2N1
COc1cc([C@H]2C=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1
COc1ccccc1OCc1ccc(F)cc1
O=CNc1ccccc1
7.693505
O=C(CSc1nnc2n1CCN2c1ccccc1)NCc1ccc2c(c1)OCO2
O=C(CSc1nnc2n1CCN2c1ccccc1)NCc1ccc2c(c1)OCO2
[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
2.374771
0.750065
2.567
0.574276
0.626817
7.693505
0.211688
[ 11, 17 ]
[ 11, 17 ]
6.376122
O=S(=O)(CCO)c1cc(Cl)cc(Cl)c1
c1ccccc1
[O][=S][=Branch1][C][=O][Branch1][Ring2][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.232097
0.790829
1.7594
0.475362
0.894821
6.376122
0.047015
[ -1, -1 ]
[ 2, 5 ]
O=[SH](=O)c1cc(Cl)cc(Cl)c1
O=[SH](=O)CCO
CCO
Clc1cccc(Cl)c1
11.313851
O=C([C@H]1CCCO1)N1CC[C@H](c2nc(O)c3c(n2)C[N@H+](C2CCCCC2)CC3)C1
O=C([C@H]1CCCO1)N1CC[C@H](c2ncc3c(n2)C[N@H+](C2CCCCC2)CC3)C1
[O][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][=C][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][O][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch1]
4.692565
0.087839
0.9508
0.376326
0.788444
11.313851
0.664231
[ 6, 19 ]
[ 10, 19 ]
Oc1ncnc2c1CC[N@@H+](C1CCCCC1)C2
O=C([C@H]1CCCO1)N1CC[C@H](c2nc(O)c3c(n2)C[NH2+]CC3)C1
O=C([C@H]1CCCO1)N1CCCC1
C1CCCCC1
9.774102
C[C@H](Cc1ccccc1F)[NH+]1CCN(CCO)CC1
c1ccc(CC[NH+]2CCNCC2)cc1
[C][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1+1][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2]
[C][=C][C][=C][Branch1][O][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=C]
3.915542
0.309845
-0.0505
0.253688
0.782783
9.774102
0.471763
[ -1, -1 ]
[ 9, 13 ]
OCCN1CC[NH2+]CC1
C[C@H](Cc1ccccc1F)[NH+]1CCNCC1
CCCc1ccccc1F
CCO
8.820877
CC(=O)N1CCO[C@@H](CNc2cncc(C(N)=O)n2)C1
c1cnc(NC[C@H]2CNCCO2)cn1
[C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][=Branch2][C][Ring1][P]
[C][=C][N][=C][Branch1][O][N][C][C@H1][C][N][C][C][O][Ring1][=Branch1][C][=N][Ring1][=C]
3.059118
0.554538
-0.7653
0.166141
0.748855
8.820877
0.35261
[ -1, -1 ]
[ 7, 14 ]
8.635759
Cc1nc(C2CCN(C(=O)c3ccccc3)CC2)nc2c1CCCN2Cc1ccccn1
O=C(c1ccccc1)N1CCC(c2ncc3c(n2)N(Cc2ccccn2)CCC3)CC1
[C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][C][=C][Ring2][Ring1][Ring2][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1]
2.491104
0.716827
4.15262
0.76848
0.62588
8.635759
0.32947
[ 3, 24 ]
[ 3, 24 ]
Cc1ncnc2c1CCCN2Cc1ccccn1
Cc1nc(C2CCN(C(=O)c3ccccc3)CC2)nc2c1CCCN2
O=C(c1ccccc1)N1CCCCC1
Cc1ccccn1
6.956288
CCCCCNC(=O)COc1ccc(S(=O)(=O)NCCC)cc1C
c1ccccc1
[C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][Ring1][=N][C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.979271
0.863065
2.36852
0.549966
0.596262
6.956288
0.119536
[ 9, 13 ]
[ 8, 13 ]
CCCNS(=O)(=O)c1ccc(O)c(C)c1
CCCCCNC(=O)COc1ccccc1C
CCCCCNC(C)=O
CCCN[SH](=O)=O
9.398068
Cc1cccc(OCC[N@@H+]2CCO[C@@H](c3noc(C)n3)C2)c1
c1ccc(OCC[N@@H+]2CCO[C@@H](c3ncon3)C2)cc1
[C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N@@H1+1][C][C][O][C@@H1][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N@@H1+1][C][C][O][C@@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2]
4.322868
0.193466
0.72164
0.348259
0.88186
9.398068
0.424759
[ 5, 13 ]
[ 7, 13 ]
Cc1nc([C@H]2C[N@H+](C)CCO2)no1
Cc1cccc(OCC[NH+]2CCOCC2)c1
COc1cccc(C)c1
Cc1ncno1
10.336906
Nc1nc(CSc2ccccc2)nc(Nc2ccccc2)n1
c1ccc(Nc2ncnc(CSc3ccccc3)n2)cc1
[N][C][=N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1]
2.02133
0.851049
3.4897
0.687287
0.702574
10.336906
0.542113
[ 3, 13 ]
[ 3, 13 ]
Nc1ncnc(Nc2ccccc2)n1
Nc1ncnc(CSc2ccccc2)n1
CSc1ccccc1
Nc1ccccc1
8.241107
C[NH+](C)C1(CNC(=O)c2cn3cc(Cl)ccc3[nH+]2)CCOCC1
O=C(NCC1CCOCC1)c1cn2ccccc2[nH+]1
[C][NH1+1][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2]
4.606394
0.112459
-0.1697
0.239089
0.812928
8.241107
0.280138
[ -1, -1 ]
[ 2, 7 ]
O=C(NCC1CCOCC1)c1cn2cc(Cl)ccc2[nH+]1
C[NH+](C)C1(CNC=O)CCOCC1
C[NH2+]C
Clc1ccc2[nH+]ccn2c1
6.852499
O=C([O-])c1cn(-c2ccc(Cl)cc2F)nn1
c1ccc(-n2ccnn2)cc1
[O][=C][Branch1][C][O-1][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=N]
[C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O]
2.764814
0.638625
0.4233
0.311719
0.762939
6.852499
0.106562
[ -1, -1 ]
[ 2, 5 ]
Fc1cc(Cl)ccc1-n1ccnn1
O=C([O-])c1c[nH]nn1
O=C[O-]
Fc1cccc(Cl)c1
6.598098
COCC[C@@]1(C(=O)[O-])CCCN(c2nccnc2OC)C1
c1cnc(N2CCCCC2)cn1
[C][O][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][C][Ring1][P]
[C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][N]
3.525923
0.421165
-0.1418
0.242506
0.721126
6.598098
0.074762
[ -1, -1 ]
[ 4, 11 ]
COCC[C@H]1CCCN(c2nccnc2OC)C1
COCC[C@@]1(C(=O)[O-])CCCNC1
O=C[O-]
COc1cnccn1
11.020494
Cc1ccccc1OCCNC(=O)/C(=C\c1ccccc1)c1ccccc1
O=C(NCCOc1ccccc1)/C(=C\c1ccccc1)c1ccccc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.935749
0.8755
4.73082
0.839298
0.377049
11.020494
0.627562
[ 6, 13 ]
[ 10, 13 ]
9.788389
O=C(NCCc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
O=C(NCCc1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][C][=C][C@@H1][Ring1][=Branch2][C][Ring1][Branch1]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
4.26458
0.21012
0.5335
0.325216
0.802084
9.788389
0.473549
[ -1, -1 ]
[ 10, 12 ]
O=C([O-])[C@@H]1C[C@@H]2C=C[C@H]1C2
O=C(NCCc1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2
O=CNCCc1ccccc1
O=C[O-]
9.866357
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1
O=C(Cc1nc2ccccc2nc1N1CCCCC1)NCCc1ccccc1
[C][C@@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C]
[O][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.098192
0.543374
3.83218
0.729233
0.664088
9.866357
0.483295
[ 5, 18 ]
[ 5, 18 ]
N#C[C@@H](C(=O)NCCc1ccccc1)c1cnc2ccccc2n1
C[C@@H]1CCCN(c2nc3ccccc3nc2CC#N)C1
C[C@@H]1CCCNC1
O=CNCCc1ccccc1
10.774789
CSc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CC1
O=C(NCC(c1ccccc1)C1CC1)C(=O)Nc1ccccc1
[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
[O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.861638
0.610961
2.761
0.598037
0.539673
10.774789
0.596849
[ 7, 16 ]
[ 10, 16 ]
10.016883
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1
O=C(C1=CC(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Ring1][#C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=N]
[O][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.041221
0.559651
3.46172
0.68386
0.559586
10.016883
0.50211
[ 6, 14 ]
[ 8, 23 ]
Cc1ccc([C@H]2C=C(O)C(=O)N2CCCn2ccnc2)o1
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2)c1
COc1cccc(C=O)c1
Cc1ccco1
10.490134
COc1ccc2[nH]c(C[N@@H+]3C[C@@H]4CC[C@H]3CN(c3cnccn3)C4)c(C)c2c1
c1ccc2[nH]c(C[N@@H+]3C[C@@H]4CC[C@H]3CN(c3cnccn3)C4)cc2c1
[C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
[C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2]
5.146909
0
1.95862
0.499763
0.728732
10.490134
0.561267
[ 7, 16 ]
[ 8, 16 ]
c1cnc(N2C[C@H]3CC[C@@H](C2)[NH2+]C3)cn1
COc1ccc2[nH]c(C[N@@H+]3C[C@@H]4CC[C@H]3CNC4)c(C)c2c1
COc1ccc2[nH]c(C)c(C)c2c1
c1cnccn1
8.857162
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1cccc2cc[nH]c12
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccc2cc[nH]c12
[C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1]
[O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1]
2.073804
0.836056
3.96462
0.745455
0.752932
8.857162
0.357145
[ 3, 16 ]
[ 3, 16 ]
Cc1ccccc1NC(=O)c1cccc2cc[nH]c12
Cc1cc(C(=O)N2CCCC2)ccc1NC=O
O=CN1CCCC1
c1ccc2[nH]ccc2c1
10.074136
Cc1ccccc1-c1cc2cc(C(N)=[NH2+])ccc2[nH]1
c1ccc(-c2cc3ccccc3[nH]2)cc1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N]
[C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C]
2.648218
0.671938
1.60772
0.456785
0.469217
10.074136
0.509267
[ -1, -1 ]
[ 6, 11 ]
6.113239
CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
c1ccc(-n2ncc3c(N4CCNCC4)ncnc32)cc1
[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1]
2.236338
0.789618
2.7474
0.596371
0.688503
6.113239
0.014155
[ 8, 17 ]
[ 8, 17 ]
Clc1ccc(-n2ncc3cncnc32)cc1
CCOC(=O)N1CCN(c2ncnc3[nH]ncc23)CC1
CCOC(=O)N1CCNCC1
Clc1ccccc1
8.397044
Cc1nnc(SCCC(=O)N2CC[N@H+]3CCNC(=O)[C@@H]3C2)s1
O=C1NCC[N@@H+]2CCN(C(=O)CCSc3nncs3)C[C@@H]12
[C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][C][=Branch1][C][=O][N][C][C][N@H1+1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Ring1][O][S][Ring2][Ring1][Branch1]
[O][=C][N][C][C][N@@H1+1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][S][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S]
4.617687
0.109232
-1.44578
0.082797
0.655028
8.397044
0.299631
[ -1, -1 ]
[ 5, 9 ]
10.471345
CC[NH+]1CCC(N(CCc2ccccn2)C(=O)c2nn(C)c3ccccc23)CC1
O=C(c1n[nH]c2ccccc12)N(CCc1ccccn1)C1CC[NH2+]CC1
[C][C][NH1+1][C][C][C][Branch2][Ring2][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][O]
[O][=C][Branch1][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1]
3.379769
0.462923
1.7204
0.470586
0.695038
10.471345
0.558918
[ 5, 16 ]
[ 5, 16 ]
Cn1nc(C(=O)NCCc2ccccn2)c2ccccc21
CC[NH+]1CCC(N(C=O)CCc2ccccn2)CC1
CC[NH+]1CCCCC1
Cn1ncc2ccccc21
10.292963
O=C(CN1C(=O)C(c2ccccc2)=NC12CCCC2)NC1CCCCC1
O=C(CN1C(=O)C(c2ccccc2)=NC12CCCC2)NC1CCCCC1
[O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1]
2.878839
0.606046
3.0371
0.631853
0.904272
10.292963
0.53662
[ 1, 6 ]
[ 2, 6 ]
O=C1NC2(CCCC2)N=C1c1ccccc1
O=C(CN1C(=O)C=NC12CCCC2)NC1CCCCC1
CC(=O)NC1CCCCC1
c1ccccc1
8.342502
COc1cccc(NC(=O)CCC(=O)[O-])c1
c1ccccc1
[C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][=C]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.144446
0.815873
0.1638
0.279936
0.769487
8.342502
0.292813
[ -1, -1 ]
[ 6, 11 ]
NC(=O)CCC(=O)[O-]
CCC(=O)Nc1cccc(OC)c1
COc1ccccc1
O=C[O-]
10.774944
COc1ccc([C@@H](NC(=O)c2nnn(-c3ccccc3)c2C)c2ccncc2)cc1
O=C(N[C@H](c1ccccc1)c1ccncc1)c1cn(-c2ccccc2)nn1
[C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]
2.633342
0.676188
3.49872
0.688392
0.53664
10.774944
0.596868
[ 5, 13 ]
[ 5, 9 ]
Cc1c(C(=O)NCc2ccncc2)nnn1-c1ccccc1
COc1ccc([C@@H](NC=O)c2ccncc2)cc1
COc1ccccc1
Cc1cnnn1-c1ccccc1
6.343692
O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(I)c1
O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1
[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.84601
0.90114
4.3888
0.797407
0.601321
6.343692
0.042961
[ 1, 6 ]
[ 1, 7 ]
Nc1ccc(NC(=O)c2ccco2)cc1
Nc1ccc(NC(=O)c2cccc(I)c2)cc1
O=Cc1cccc(I)c1
O=Cc1ccco1
8.01597
CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21
O=C(COc1ccccc1)N1CCc2ccccc21
[C][C][C@@H1][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][#C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
2.874886
0.607176
3.30044
0.664107
0.724693
8.01597
0.251996
[ 11, 19 ]
[ 11, 19 ]
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C=O
CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N1CCc2ccccc21
CCCOc1cc(C)cc(C)c1
CN(C)[SH](=O)=O
11.296082
O[C@@H]1C[N@@H+](Cc2cccc(OCc3ccccn3)c2)C[C@H]1Cc1ccncc1
c1ccc(COc2cccc(C[N@@H+]3CC[C@H](Cc4ccncc4)C3)c2)nc1
[O][C@@H1][C][N@@H1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring2][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][O]
4.075806
0.264055
1.6739
0.46489
0.658688
11.296082
0.66201
[ 3, 20 ]
[ 3, 20 ]
O[C@@H]1C[NH2+]C[C@H]1Cc1ccncc1
O[C@H]1CC[N@H+](Cc2cccc(OCc3ccccn3)c2)C1
Cc1cccc(OCc2ccccn2)c1
Cc1ccncc1
6.609448
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1
S=C1NC=C[C@@H](c2ccccc2)N1
[C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=S][N][Ring2][Ring1][=Branch1]
[S][=C][N][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N]
2.854089
0.613118
2.3392
0.546375
0.377377
6.609448
0.076181
[ 2, 9 ]
[ 2, 9 ]
CC1=C[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1
CC1=C(C(=O)OC(C)C)CNC(=S)N1
CC(C)OC=O
O=[N+]([O-])c1ccccc1
6.850462
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc([N+](=O)[O-])c1[O-]
O=C(Nc1ccccc1)c1ccccc1
[O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O-1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.508074
0.711979
3.8809
0.735201
0.663385
6.850462
0.106308
[ -1, -1 ]
[ 10, 16 ]
O=[N+]([O-])c1cc(Cl)ccc1[O-]
O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1[O-]
O=CNc1cc(Cl)ccc1Cl
O=[NH+][O-]
11.522005
Cc1cccc([C@@H](C(=O)NCc2ncc3c(n2)CCC3)[NH+](C)C)c1
O=C(Cc1ccccc1)NCc1ncc2c(n1)CCC2
[C][C][=C][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1]
3.690039
0.374275
0.77572
0.354883
0.853875
11.522005
0.690251
[ 5, 10 ]
[ 5, 8 ]
C[NH+](C)CC(=O)NCc1ncc2c(n1)CCC2
Cc1cccc([C@@H](C=O)[NH+](C)C)c1
Cc1ccccc1
NCc1ncc2c(n1)CCC2
10.262252
C[NH+](C)C/C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
c1ccc(Nc2ncnc3cc(O[C@@H]4CCOC4)ccc23)cc1
[C][NH1+1][Branch1][C][C][C][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C@@H1][C][C][O][C][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=N][C][=C][C][Branch1][=Branch2][O][C@@H1][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1]
3.770884
0.351176
2.9728
0.623978
0.42413
10.262252
0.532782
[ 5, 27 ]
[ 7, 12 ]
Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
C[NH+](C)C/C=C\C(=O)Nc1cc2cncnc2cc1O[C@@H]1CCOC1
C[NH+](C)C/C=C\C=O
Nc1ccc(F)c(Cl)c1
6.000169
COCC(=O)Nc1ncc(C(=O)[O-])s1
c1cscn1
[C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][Branch2]
[C][=C][S][C][=N][Ring1][Branch1]
2.857551
0.612128
-0.9085
0.148602
0.701739
6.000169
0.000021
[ -1, -1 ]
[ 4, 9 ]
Nc1ncc(C(=O)[O-])s1
COCC(=O)Nc1nccs1
COCC=O
O=C[O-]
10.382006
O=C(c1nn(CCCc2ccccc2)c2c1C[N@H+](CC1CC1)CC2)N1CCOCC1
O=C(c1nn(CCCc2ccccc2)c2c1C[N@H+](CC1CC1)CC2)N1CCOCC1
[O][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1]
3.727192
0.363659
1.3393
0.423909
0.75097
10.382006
0.547751
[ 1, 4 ]
[ 1, 5 ]
c1ccc(CCCn2ncc3c2CC[N@@H+](CC2CC2)C3)cc1
Cn1nc(C(=O)N2CCOCC2)c2c1CC[N@@H+](CC1CC1)C2
O=CN1CCOCC1
CCc1ccccc1
7.947422
Cc1nc(N2CCCC2)nc(-c2cccc(O)c2)c1C
c1ccc(-c2ccnc(N3CCCC3)n2)cc1
[C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C]
[C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][=C][Ring1][P]
2.177724
0.806365
3.06624
0.635422
0.909945
7.947422
0.243428
[ -1, -1 ]
[ 3, 10 ]
Cc1ncnc(-c2cccc(O)c2)c1C
Cc1cnc(N2CCCC2)nc1C
C1CCNC1
Oc1ccccc1
9.387852
N#Cc1ccccc1CO/N=C/c1ccc(N2CCCC2)c(F)c1
C(=N/OCc1ccccc1)\c1ccc(N2CCCC2)cc1
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][/N][=C][/C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N]
[C][=Branch1][N][=N][/O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
2.339885
0.760033
3.84828
0.731205
0.620151
9.387852
0.423482
[ -1, -1 ]
[ 10, 15 ]
Cc1ccc(N2CCCC2)c(F)c1
N#Cc1ccccc1CO/N=C/c1cccc(F)c1
N#Cc1ccccc1CON
C1CCNC1
8.612101
O=C(NC1(C(=O)NCC2CC2)CCCC1)[C@H]1CCOc2ccccc21
O=C(NC1(C(=O)NCC2CC2)CCCC1)[C@H]1CCOc2ccccc21
[O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
[O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
3.001995
0.570859
2.5079
0.567038
0.863891
8.612101
0.326513
[ 3, 14 ]
[ 3, 14 ]
O=C(NC1CCCC1)[C@H]1CCOc2ccccc21
O=CNC1(C(=O)NCC2CC2)CCCC1
O=CNCC1CC1
c1ccc2c(c1)CCCO2
10.398325
CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.399423
0.743022
4.0345
0.754013
0.768682
10.398325
0.549791
[ 6, 16 ]
[ 6, 16 ]
O=S(=O)(Nc1ccccc1)c1ccc(C(F)(F)F)cc1
CC[C@@H](C)NC(=O)c1ccccc1N[SH](=O)=O
CC[C@@H](C)NC=O
FC(F)(F)c1ccccc1
9.053021
O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(C[NH+]2CCCCC2)cc1
O=C(N[C@@H]1CCc2ccccc21)c1ccc(C[NH+]2CCCCC2)cc1
[O][=C][Branch1][S][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
[O][=C][Branch1][#C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
3.920105
0.308541
1.6435
0.461167
0.78446
9.053021
0.381628
[ 1, 17 ]
[ 2, 16 ]
NC(=O)c1ccc(C[NH+]2CCCCC2)cc1
O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccccc1
OC1Cc2ccccc2C1
C[NH+]1CCCCC1
6.146985
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1
O=C1C=C(C(=O)c2ccccc2)[C@H](c2ccccc2)N1
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
[O][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1]
3.547297
0.415058
2.994
0.626574
0.43849
6.146985
0.018373
[ 5, 25 ]
[ 12, 25 ]
CC[NH+](CC)CCN1C(=O)C(O)=C[C@@H]1c1ccc(OC)c(OC)c1
CC[NH+](CC)CCN1CC(C(=O)c2ccc(OC(C)C)cc2)=C(O)C1=O
CC(C)Oc1ccc(C=O)cc1
COc1ccccc1OC
9.708197
OC1CC[NH+](Cc2ccccc2CNc2ncccc2F)CC1
c1ccc(NCc2ccccc2C[NH+]2CCCCC2)nc1
[O][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1]
3.434622
0.447251
1.3724
0.427963
0.780868
9.708197
0.463525
[ 4, 11 ]
[ 4, 12 ]
Cc1ccccc1CNc1ncccc1F
Cc1ccccc1C[NH+]1CCC(O)CC1
OC1CC[NH2+]CC1
Nc1ncccc1F
8.020837
COCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(C(C)C)nc(C)n1)C2
O=C1N[C@@H]2CC[C@H]1CN(c1ccncn1)C2
[C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch2][C][Ring1][P]
[O][=C][N][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][=N]
4.133924
0.24745
1.98202
0.502629
0.825101
8.020837
0.252605
[ -1, -1 ]
[ 3, 12 ]
Cc1nc(C(C)C)cc(N2C[C@H]3CC[C@@H](C2)C(=O)N3)n1
COCCN1C(=O)[C@H]2CC[C@@H]1CNC2
CCOC
Cc1nccc(C(C)C)n1
7.572951
COc1ccc(-c2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2C)cc1
O=C(Nc1nc(-c2ccccc2)cs1)C1CCN(C(=O)c2ccco2)CC1
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][S][C][=Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][N]
[O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N]
2.212958
0.796298
4.21102
0.775633
0.661892
7.572951
0.196619
[ 5, 15 ]
[ 5, 11 ]
Cc1cnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
COc1ccc(-c2nc(NC=O)sc2C)cc1
COc1ccccc1
O=C(c1ccco1)N1CCCCC1
8.530147
CCOC(=O)NCc1ccc2c(c1)OCO2
c1ccc2c(c1)OCO2
[C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
1.864482
0.895862
1.6614
0.463359
0.846237
8.530147
0.316268
[ -1, -1 ]
[ 2, 6 ]
O=CNCc1ccc2c(c1)OCO2
CCOC(=O)NC
CCO
c1ccc2c(c1)OCO2
9.252455
COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)c1
O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][S]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
3.603687
0.398947
1.167
0.402806
0.436737
9.252455
0.406557
[ 12, 20 ]
[ 8, 20 ]
O=CC(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1
COc1cccc(CNC(=O)C(=O)NCCc2ccco2)c1
COc1cccc(CN)c1
c1ccc(N2CC[NH2+]CC2)cc1
6.383357
CC(=O)N[C@@H]1CNC(=O)C1(c1ccccc1)c1ccccc1
O=C1NCCC1(c1ccccc1)c1ccccc1
[C][C][=Branch1][C][=O][N][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][N][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.982635
0.57639
1.6072
0.456721
0.903288
6.383357
0.04792
[ 9, 15 ]
[ 3, 9 ]
O=C1NCCC1(c1ccccc1)c1ccccc1
CC(=O)N[C@@H]1CNC(=O)C1c1ccccc1
CC(N)=O
c1ccccc1
7.664383
COc1ccc(S(=O)(=O)NCc2sc(-c3ccco3)nc2C)cc1F
O=S(=O)(NCc1cnc(-c2ccco2)s1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][F]
[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.392268
0.745066
3.33772
0.668673
0.707123
7.664383
0.208048
[ -1, -1 ]
[ 5, 10 ]
Cc1nc(-c2ccco2)sc1CN[SH](=O)=O
CNS(=O)(=O)c1ccc(OC)c(F)c1
COc1ccccc1F
Cc1csc(-c2ccco2)n1
7.810507
CCc1ccc(CC(=O)Nc2nnc(-c3ccccc3)s2)cc1
O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2)s1
[C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
1.832537
0.904989
3.9487
0.743505
0.773302
7.810507
0.226313
[ 5, 13 ]
[ 6, 13 ]
9.420325
C=CCN(Cc1ccccc1Cl)C(=O)Cc1nnc(N)s1
O=C(Cc1nncs1)NCc1ccccc1
[C][=C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1]
[O][=C][Branch1][=Branch2][C][C][=N][N][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.506424
0.71245
2.531
0.569867
0.82947
9.420325
0.427541
[ 4, 13 ]
[ 4, 13 ]
C=CCN(C)C(=O)Cc1nnc(N)s1
C=CCN(C=O)Cc1ccccc1Cl
Clc1ccccc1
Cc1nnc(N)s1
9.490957
O=C(C[C@@H]1CCc2ccccc21)NCc1cncn1C1CC1
O=C(C[C@@H]1CCc2ccccc21)NCc1cncn1C1CC1
[O][=C][Branch1][#C][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1]
[O][=C][Branch1][#C][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1]
2.860408
0.611312
2.9543
0.621712
0.921575
9.490957
0.43637
[ -1, -1 ]
[ 2, 13 ]
CC(=O)NCc1cncn1C1CC1
CNC(=O)C[C@@H]1CCc2ccccc21
c1ccc2c(c1)CCC2
c1cn(C2CC2)cn1
8.217919
CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1
O=C(Nc1ccccc1)[C@@H]1CNc2ccccc2O1
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
2.680683
0.662662
2.6411
0.583352
0.819634
8.217919
0.27724
[ -1, -1 ]
[ 11, 14 ]
CCS(=O)(=O)N1CCOc2ccccc21
CCOc1ccccc1NC(=O)[C@@H]1CNc2ccccc2O1
CCOc1ccccc1NC=O
CC[SH](=O)=O
10.884643
[NH3+]CCN1CCC([N@H+](Cc2ccccc2)C2CC2)CC1
c1ccc(C[N@@H+](C2CCNCC2)C2CC2)cc1
[NH3+1][C][C][N][C][C][C][Branch2][Ring1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P]
[C][=C][C][=C][Branch2][Ring1][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P]
4.371222
0.179651
-0.0598
0.252549
0.749547
10.884643
0.61058
[ -1, -1 ]
[ 6, 7 ]
c1ccc(C[NH2+]C2CC2)cc1
[NH3+]CCN1CCC([NH2+]C2CC2)CC1
[NH3+]CCN1CCCCC1
Cc1ccccc1
8.0381
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][S]
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.646385
0.672461
4.22402
0.777225
0.489516
8.0381
0.254763
[ 11, 22 ]
[ 10, 22 ]
Cc1ccc(S(=O)(=O)N(CC(N)=O)c2ccccc2F)cc1
COc1ccc(OC)c([C@H](C)NC(=O)CNc2ccccc2F)c1
CCc1cc(OC)ccc1OC
Cc1ccc([SH](=O)=O)cc1
9.744387
O=C(c1cccc(-c2ccccc2)n1)N1CCOC[C@H](O)C1
O=C(c1cccc(-c2ccccc2)n1)N1CCCOCC1
[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2]
[O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][O][C][C][Ring1][#Branch1]
2.516267
0.709638
1.5819
0.453622
0.914168
9.744387
0.468048
[ 6, 13 ]
[ 6, 13 ]
O=C(c1ccccn1)N1CCOC[C@H](O)C1
O=Cc1cccc(-c2ccccc2)n1
c1ccccc1
O[C@@H]1CNCCOC1
9.572347
Cc1ccc2c(ccn2CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1
O=C(CCn1ccc2ccccc21)N1CC[NH+](Cc2ccccc2)CC1
[C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N]
3.169012
0.523139
2.26712
0.537547
0.74137
9.572347
0.446543
[ 8, 16 ]
[ 10, 16 ]
8.635574
COC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
c1ccc(C2CC2)cc1
[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
[C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2]
2.813606
0.624684
2.3861
0.55212
0.868888
8.635574
0.329447
[ -1, -1 ]
[ 4, 10 ]
NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl
COC(=O)CNC(=O)C1CC1
COC(C)=O
Clc1cccc(Cl)c1
8.196908
Cc1cc(I)ccc1NC(=O)COc1ccccc1[N+](=O)[O-]
O=C(COc1ccccc1)Nc1ccccc1
[C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.943928
0.873164
3.52532
0.69165
0.463065
8.196908
0.274614
[ -1, -1 ]
[ 8, 18 ]
O=CCOc1ccccc1[N+](=O)[O-]
Cc1cc(I)ccc1NC(=O)COc1ccccc1
Cc1cc(I)ccc1N
O=[NH+][O-]
7.833713
COc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
O=S(=O)(NCc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1]
[O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.861749
0.896643
3.1779
0.649098
0.798199
7.833713
0.229214
[ 5, 11 ]
[ 5, 11 ]
CN(C)S(=O)(=O)c1ccc(Cl)cc1
COc1ccc(CN(C)[SH](=O)=O)c(OC)c1
COc1cccc(OC)c1
Clc1ccccc1
6.223358
CN(C)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
c1ccccc1
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.919095
0.880259
0.6892
0.344286
0.851453
6.223358
0.02792
[ -1, -1 ]
[ 4, 10 ]
NS(=O)(=O)c1ccccc1Cl
CN(C)C(=O)c1ccc(Cl)cc1
CN(C)C=O
N[SH](=O)=O
10.535302
[NH3+][C@H](CC(=O)Nc1ccccc1C[NH+]1CCCC1)c1ccccc1
O=C(CCc1ccccc1)Nc1ccccc1C[NH+]1CCCC1
[NH3+1][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1]
4.070809
0.265483
1.1771
0.404043
0.733673
10.535302
0.566913
[ 1, 11 ]
[ 1, 11 ]
11.531642
O=C(NCCc1ccc(O)cc1)[C@H](c1ccc(F)cc1)[NH+]1CCCCC1
O=C(NCCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCCCC1
[O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
3.57832
0.406194
2.0001
0.504843
0.74071
11.531642
0.691455
[ 1, 19 ]
[ 1, 19 ]
O=C[C@H](c1ccc(F)cc1)[NH+]1CCCCC1
O=C(Cc1ccc(F)cc1)NCCc1ccc(O)cc1
NCCc1ccc(O)cc1
C1CC[NH2+]CC1
9.667694
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc2ccccc2c1
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc2ccccc2c1
[O][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
1.874993
0.892859
4.2067
0.775104
0.61027
9.667694
0.458462
[ 6, 13 ]
[ 6, 13 ]
10.058153
CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nncn1C
c1ccc2oc(Nc3nccc(CSc4nnc[nH]4)n3)nc2c1
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][=C][Ring1][S][C][S][C][=N][N][=C][N][Ring1][Branch1][C]
[C][=C][C][=C][O][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][C][S][C][=N][N][=C][NH1][Ring1][Branch1][=N][Ring1][=N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
2.709818
0.654338
2.9589
0.622275
0.358685
10.058153
0.507269
[ 8, 20 ]
[ 8, 20 ]
CCOC(=O)c1cncnc1CSc1nncn1C
CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1
Nc1nc2ccccc2o1
CSc1nncn1C
9.045851
O=C(CCC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1)NCc1ccc(F)cc1
O=C(CCC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1)NCc1ccccc1
[O][=C][Branch2][Ring1][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.875388
0.607032
1.1421
0.399756
0.695484
9.045851
0.380731
[ 2, 7 ]
[ 7, 17 ]
O=C(CCC1CCNCC1)NCc1ccc(F)cc1
O=CCCC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1
O=C[C@@H]1CNC(=O)N1
NCc1ccc(F)cc1
9.377662
NC(=[NH2+])SCOC(=O)c1ccccc1
c1ccccc1
[N][C][=Branch1][C][=NH2+1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.831883
0.619462
-0.3921
0.21185
0.308728
9.377662
0.422208
[ -1, -1 ]
[ 2, 7 ]
O=C(OCS)c1ccccc1
NC(=[NH2+])SCOC=O
NC=[NH2+]
c1ccccc1
8.578173
O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(F)(F)CC1
O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2]
[O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
2.475351
0.721328
2.6862
0.588875
0.78745
8.578173
0.322272
[ -1, -1 ]
[ 3, 12 ]
C=CC(=O)N1CCC(F)(F)CC1
O=C/C=C/c1ccc2c(c1)OCO2
c1ccc2c(c1)OCO2
FC1(F)CCNCC1
9.130039
CC1=C[C@@H](/C=N\N2CCCCCC2)[C@H](C)N1c1ccccc1
C1=CN(c2ccccc2)C[C@@H]1/C=N\N1CCCCCC1
[C][C][=C][C@@H1][Branch1][N][/C][=N][\N][C][C][C][C][C][C][Ring1][#Branch1][C@H1][Branch1][C][C][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][O][/C][=N][\N][C][C][C][C][C][C][Ring1][#Branch1]
3.67759
0.377831
4.2769
0.783702
0.77561
9.130039
0.391255
[ 3, 15 ]
[ 3, 15 ]
CC1=CC[C@H](C)N1c1ccccc1
CC1=C[C@@H](/C=N\N2CCCCCC2)[C@H](C)N1
C=NN1CCCCCC1
c1ccccc1
9.662026
O=C([O-])[C@H]1[C@H](C(=O)Nc2ccc(Cl)cc2Cl)[C@H]2C=C[C@@H]1O2
O=C(Nc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1O2
[O][=C][Branch1][C][O-1][C@H1][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C@H1][C][=C][C@@H1][Ring1][P][O][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][O][Ring1][Branch1]
4.559098
0.125972
1.2514
0.413143
0.847795
9.662026
0.457753
[ -1, -1 ]
[ 2, 4 ]
O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@@H]2C=C[C@H]1O2
O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1O2
O=C[O-]
O=CNc1ccc(Cl)cc1Cl
9.672532
Cc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c(C)c1
O=C(COc1cccc2c1CCCC2)NCc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.867103
0.609399
4.82694
0.85107
0.83797
9.672532
0.459067
[ 6, 12 ]
[ 6, 12 ]
C[C@@H](Oc1cccc2c1CCCC2)C(N)=O
Cc1ccc([C@H](C)NC(=O)[C@@H](C)O)c(C)c1
CCc1ccc(C)cc1C
c1ccc2c(c1)CCCC2
7.808625
CCOC(=O)N1CCN(C(=O)CN2C[C@@H](c3ccccc3)CC2=O)CC1
O=C(CN1C[C@@H](c2ccccc2)CC1=O)N1CCNCC1
[C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][C][C][Ring2][Ring1][Branch1]
[O][=C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][N][C][C][N][C][C][Ring1][=Branch1]
2.596889
0.686603
1.3032
0.419488
0.812592
7.808625
0.226078
[ 8, 14 ]
[ 8, 14 ]
O=CCN1C[C@@H](c2ccccc2)CC1=O
CCOC(=O)N1CCN(C(=O)CN2CCCC2=O)CC1
CCOC(=O)N1CCNCC1
c1ccccc1
10.789009
CO[C@@H](C(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O)c1ccccc1
O=C(Cc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccccc1
[C][O][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.143625
0.530393
4.5191
0.813366
0.694418
10.789009
0.598626
[ 2, 14 ]
[ 2, 14 ]
O=CN1N=C(c2cccs2)C[C@H]1c1ccccc1O
CO[C@@H](C(=O)N1CCC(c2cccs2)=N1)c1ccccc1
COCc1ccccc1
Oc1ccccc1
9.484102
C[NH+](C)Cc1cn2c(n1)C[N@H+](Cc1ccc(F)cc1)CC2
c1ccc(C[N@@H+]2CCn3ccnc3C2)cc1
[C][NH1+1][Branch1][C][C][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N@H1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C]
[C][=C][C][=C][Branch1][#C][C][N@@H1+1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][S]
4.964033
0.010276
-0.7346
0.169901
0.762748
9.484102
0.435513
[ -1, -1 ]
[ 3, 10 ]
9.655619
COc1ncccc1C[N@@H+]1C[C@H]2Cn3c(nnc3C(=O)Nc3ccccc3)C[C@H]2C1
O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccnc3)C[C@@H]1C2
[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N@@H1+1][C][C@H1][C][N][C][=Branch2][Ring1][Ring1][=N][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][C][Ring1][S]
4.465166
0.15281
0.8212
0.360453
0.656518
9.655619
0.456952
[ 7, 19 ]
[ 8, 17 ]
O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1C[NH2+]C[C@@H]1C2
COc1ncccc1C[N@@H+]1C[C@H]2Cn3cnnc3C[C@H]2C1
COc1ncccc1C
O=CNc1ccccc1
10.622822
O=C(CCCc1cn[nH]c1)N1CCC[C@@H](c2nc[nH]n2)C1
O=C(CCCc1cn[nH]c1)N1CCC[C@@H](c2nc[nH]n2)C1
[O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O]
[O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O]
3.55255
0.413557
1.2567
0.413792
0.866178
10.622822
0.577853
[ -1, -1 ]
[ 1, 14 ]
O=CN1CCC[C@@H](c2nc[nH]n2)C1
O=C(CCCc1cn[nH]c1)N1CCCCC1
CCCc1cn[nH]c1
c1nc[nH]n1
6.566411
COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1
C1=C[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1
[C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[C][=C][C@@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][#Branch1]
3.057513
0.554996
4.397
0.798412
0.631592
6.566411
0.070801
[ 4, 21 ]
[ 4, 21 ]
COc1ccccc1OCc1ccc(Cl)cc1
COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O
CC(=O)C1=C(C)Nc2ncnn2C1
Cc1ccc(Cl)cc1
8.924782
Cc1ccc([C@@H](NC(=O)N2CCC(C#N)CC2)c2ccncc2)cc1
O=C(N[C@H](c1ccccc1)c1ccncc1)N1CCCCC1
[C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
2.823402
0.621885
3.4246
0.679314
0.934802
8.924782
0.365598
[ 4, 16 ]
[ 4, 8 ]
N#CC1CCN(C(=O)NCc2ccncc2)CC1
Cc1ccc([C@@H](NC=O)c2ccncc2)cc1
Cc1ccccc1
N#CC1CCNCC1
10.432127
Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21
O=C(CC1C(=O)N(Cc2ccccc2)c2ccccc21)c1cccs1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
[O][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][C][=C][S][Ring1][Branch1]
2.693126
0.659107
4.06392
0.757617
0.682264
10.432127
0.554016
[ 7, 13 ]
[ 7, 12 ]
O=C(C[C@]1(O)C(=O)Nc2ccccc21)c1cccs1
Cc1ccccc1CN1C(=O)[C@@H](O)c2ccccc21
Cc1ccccc1C
CC(=O)c1cccs1
10.491676
O=C(NCc1ccc(OCC[NH+]2CCCC2)cc1)C1[C@H]2CCC[C@@H]12
O=C(NCc1ccc(OCC[NH+]2CCCC2)cc1)C1[C@H]2CCC[C@@H]12
[O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1]
[O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1]
4.272933
0.207733
1.4064
0.432127
0.794188
10.491676
0.56146
[ 9, 17 ]
[ 8, 17 ]
O=C(NCc1ccc(O)cc1)C1[C@H]2CCC[C@@H]12
O=CNCc1ccc(OCC[NH+]2CCCC2)cc1
CC[NH+]1CCCC1
C1C[C@@H]2C[C@@H]2C1
9.826687
O=C(NCC(=O)c1ccccc1)SCc1ccccn1
O=C(NCC(=O)c1ccccc1)SCc1ccccn1
[O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
[O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
2.2203
0.7942
2.9073
0.615955
0.858577
9.826687
0.478336
[ 3, 13 ]
[ 5, 11 ]
O=CCNC(=O)SCc1ccccn1
O=CNCC(=O)c1ccccc1
c1ccccc1
SCc1ccccn1
10.740096
O=C(N[C@@H]1CCN(C(=O)CCc2ccccc2)C1)[C@@H]1C[C@H]2C=C[C@@H]1C2
O=C(N[C@@H]1CCN(C(=O)CCc2ccccc2)C1)[C@@H]1C[C@H]2C=C[C@@H]1C2
[O][=C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
[O][=C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
4.062414
0.267882
2.5485
0.57201
0.839002
10.740096
0.592512
[ 8, 17 ]
[ 6, 17 ]
O=C(N[C@@H]1CCNC1)[C@@H]1C[C@H]2C=C[C@@H]1C2
O=CN[C@@H]1CCN(C(=O)CCc2ccccc2)C1
O=CCCc1ccccc1
C1=C[C@H]2CC[C@@H]1C2
6.034726
CC(C)[C@H]1CCC(=O)C[C@H]1OC(C)(C)C
O=C1CCCCC1
[C][C][Branch1][C][C][C@H1][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C]
[O][=C][C][C][C][C][C][Ring1][=Branch1]
3.455499
0.441286
3.1953
0.651229
0.702346
6.034726
0.004341
[ -1, -1 ]
[ 2, 9 ]
9.240644
Cc1cccc(CNC(=O)Cc2ccc(NCc3c(F)cccc3F)cc2)c1
O=C(Cc1ccc(NCc2ccccc2)cc1)NCc1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][S][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.959239
0.868789
4.74422
0.840939
0.621382
9.240644
0.40508
[ 6, 16 ]
[ 7, 14 ]
O=CCc1ccc(NCc2c(F)cccc2F)cc1
Cc1cccc(CNC(=O)Cc2ccccc2)c1
Cc1cccc(CN)c1
NCc1c(F)cccc1F
6.982259
Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1C
O=C(Nc1ccc(N2CCNCC2)cc1)c1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C]
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.027327
0.849335
3.76664
0.721206
0.846028
6.982259
0.122782
[ 4, 15 ]
[ 6, 15 ]
Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
Cc1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)cc1C
Cc1ccc(C=O)cc1C
O=CC(F)(F)F