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
7.676733
Cc1cc(COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)no1
O=C(OCc1ccon1)c1ccccc1
[C][C][=C][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=N][O][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][O][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.065514
0.838425
1.59032
0.454654
0.775925
7.676733
0.209592
[ 7, 11 ]
[ 4, 11 ]
CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1
Cc1cc(COC(=O)c2ccccc2)no1
Cc1cc(C)on1
CN(C)[SH](=O)=O
8.812662
COc1ccc(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)oc2C)cc1
O=C(Nc1ccccc1)c1coc(-c2ccccc2)c1
[C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][O][C][=Ring1][=C][C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O]
2.011436
0.853875
4.42412
0.801733
0.541482
8.812662
0.351583
[ 8, 11 ]
[ 8, 16 ]
Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
COc1ccc(NC(=O)c2cc(-c3ccccc3)oc2C)cc1
COc1ccc(NC=O)cc1
O=[NH+][O-]
8.188155
O=C(c1ccsc1)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
O=C(c1ccsc1)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1
[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
[O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1]
3.435895
0.446887
2.3974
0.553504
0.882509
8.188155
0.273519
[ -1, -1 ]
[ 6, 20 ]
O=C(C1CC1)N1CCc2[nH]cnc2C12CCNCC2
O=C(c1ccsc1)N1CCC2(CC1)NCCc1[nH]cnc12
O=Cc1ccsc1
O=CC1CC1
10.759501
O=C(NCc1nc(O)n[nH]1)c1cc(-c2ccccc2)nc2ccc(Cl)cc12
O=C(NCc1ncn[nH]1)c1cc(-c2ccccc2)nc2ccccc12
[O][=C][Branch1][=N][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
2.410155
0.739956
3.3089
0.665143
0.504349
10.759501
0.594938
[ 9, 12 ]
[ 9, 12 ]
6.484033
CCN(c1ccc(OCC(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccc(C)cc1
O=C(COc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCc1ccccn1
[C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][=N][C][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][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1]
2.115893
0.824031
3.30042
0.664104
0.552667
6.484033
0.060504
[ 11, 20 ]
[ 7, 20 ]
CCN(c1ccc(O)cc1)S(=O)(=O)c1ccc(C)cc1
CCNc1ccc(OCC(=O)NCc2ccccn2)cc1
CC(=O)NCc1ccccn1
Cc1ccc([SH](=O)=O)cc1
7.63056
COc1ccc([C@@H]2/C(=C(\[O-])c3c(C)nn(C)c3C)C(=O)C(=O)N2CCC[NH+](C)C)cc1
O=C1N[C@H](c2ccccc2)C(=Cc2cn[nH]c2)C1=O
[C][O][C][=C][C][=C][Branch2][Ring2][O][C@@H1][/C][=Branch2][Ring1][Ring1][=C][Branch1][C][\O-1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][P][C][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring2][Ring1][=N]
[O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][=Branch2][=C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][P][=O]
3.874279
0.321634
-0.19586
0.235885
0.376305
7.63056
0.20382
[ 5, 22 ]
[ 5, 7 ]
Cc1nn(C)c(C)c1/C([O-])=C1/CN(CCC[NH+](C)C)C(=O)C1=O
COc1ccc([C@@H]2CC(=O)C(=O)N2CCC[NH+](C)C)cc1
COc1ccccc1
Cc1nn(C)c(C)c1C[O-]
10.469501
CC1(C)C[C@@H](NC(=O)CSCc2ccccc2F)c2ccccc2O1
O=C(CSCc1ccccc1)N[C@@H]1CCOc2ccccc21
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2]
[O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
2.745908
0.644026
4.4775
0.808271
0.855472
10.469501
0.558688
[ 4, 10 ]
[ 4, 10 ]
NC(=O)CSCc1ccccc1F
CSCC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21
CC1(C)CCc2ccccc2O1
Fc1ccccc1
6.643058
CCOC(=O)C1CCN(C(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)CC1
O=C(C1CC[NH+](Cc2ccccc2)CC1)N1CCCCC1
[C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Ring2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1]
3.255122
0.498536
2.0757
0.514102
0.754586
6.643058
0.080382
[ 8, 14 ]
[ 8, 14 ]
O=CC1CC[NH+](Cc2c(F)cccc2Cl)CC1
CCOC(=O)C1CCN(C(=O)C2CC[NH2+]CC2)CC1
CCOC(=O)C1CCNCC1
Cc1c(F)cccc1Cl
9.772307
O=C(c1cccc2cnccc12)N1CCC(c2ccn[nH]2)CC1
O=C(c1cccc2cnccc12)N1CCC(c2ccn[nH]2)CC1
[O][=C][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O]
[O][=C][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O]
2.392039
0.745132
2.9777
0.624578
0.791478
9.772307
0.471538
[ -1, -1 ]
[ 1, 15 ]
O=CN1CCC(c2ccn[nH]2)CC1
O=C(c1cccc2cnccc12)N1CCCCC1
c1ccc2cnccc2c1
c1cn[nH]c1
10.835634
[S-]c1nnc(-c2cc(-c3ccccc3)n[nH]2)n1[C@@H]1C[C@H]2C=C[C@@H]1C2
C1=C[C@@H]2C[C@H]1C[C@H]2n1cnnc1-c1cc(-c2ccccc2)n[nH]1
[S-1][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][Ring1][S][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1]
[C][=C][C@@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O]
4.892174
0.030807
3.3781
0.673618
0.589153
10.835634
0.604454
[ 7, 16 ]
[ 4, 16 ]
[S-]c1nncn1[C@@H]1C[C@H]2C=C[C@@H]1C2
[S-]c1nnc(-c2cc(-c3ccccc3)n[nH]2)[nH]1
c1ccc(-c2cc[nH]n2)cc1
C1=C[C@H]2CC[C@@H]1C2
8.91634
COCCCn1c(C)c(C)c(C#N)c1NC(=O)C[N@H+](C)Cc1ccc(Cl)c(Cl)c1
O=C(C[NH2+]Cc1ccccc1)Nc1ccc[nH]1
[C][O][C][C][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N@H1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
[O][=C][Branch1][N][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][Ring1][Branch1]
3.754972
0.355722
2.97332
0.624042
0.591788
8.91634
0.364543
[ 13, 19 ]
[ 13, 19 ]
C[N@@H+](CC(N)=O)Cc1ccc(Cl)c(Cl)c1
C[NH2+]CC(=O)Nc1c(C#N)c(C)c(C)n1CCCOC
COCCCn1cc(C#N)c(C)c1C
Cc1ccc(Cl)c(Cl)c1
6.308482
Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)cc1
O=C(Nc1nncs1)c1ccnc(S(=O)(=O)Cc2ccccc2)n1
[C][C][=C][C][=C][Branch2][Ring2][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][N]
[O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=N][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S]
2.583043
0.690559
3.63952
0.705637
0.568532
6.308482
0.03856
[ 5, 17 ]
[ 8, 16 ]
CC(C)c1nnc(NC(=O)c2ncncc2Cl)s1
Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C=O)n2)cc1
Cc1ccc(C[SH](=O)=O)cc1
CC(C)c1nnc(N)s1
10.519501
C[C@@H]([NH2+]Cc1cccc2c1OCO2)c1cccc(CO)c1
c1ccc(C[NH2+]Cc2cccc3c2OCO3)cc1
[C][C@@H1][Branch1][S][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2]
[C][=C][C][=C][Branch1][P][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C]
3.542184
0.416519
1.7322
0.472031
0.879926
10.519501
0.564938
[ -1, -1 ]
[ 2, 12 ]
C[C@@H]([NH3+])c1cccc(CO)c1
CC[NH2+]Cc1cccc2c1OCO2
Cc1cccc2c1OCO2
OCc1ccccc1
7.954203
CNC(=O)[C@]1(C)CN(C(=O)CCc2ccnn2C)CCO1
O=C(CCc1ccn[nH]1)N1CCOCC1
[C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][O][Ring1][P]
[O][=C][Branch1][#Branch2][C][C][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1]
3.465344
0.438473
-0.2838
0.225114
0.828173
7.954203
0.244275
[ -1, -1 ]
[ 3, 7 ]
6.671776
COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1
O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1N1CCOCC1
[C][O][C][=C][C][=C][Branch2][Branch1][C][N][N][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][C]
[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
2.496767
0.71521
3.73462
0.717284
0.321519
6.671776
0.083972
[ 5, 24 ]
[ 12, 18 ]
NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4N4CCOCC4)cc3n2)cc1
COc1ccc(-n2nc3ccc(C)cc3n2)cc1
O=[NH+][O-]
6.137436
CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
O=C(CCOc1ccccc1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
[C][C][O][C][=C][C][=C][Branch2][Ring2][O][O][C][C][C][=Branch1][C][=O][O][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][Ring2][Ring1][#C]
[O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][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]
2.132093
0.819402
2.23892
0.534093
0.470788
6.137436
0.01718
[ 12, 19 ]
[ 9, 19 ]
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC=O)CC2)cc1
CCOc1ccc(OCCC(=O)OCC(=O)N2CCNCC2)cc1
CCOc1ccc(OCC)cc1
Cc1ccc([SH](=O)=O)cc1
10.871834
COc1ccc(C(C)=O)cc1CC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1
O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
2.719795
0.651487
4.2202
0.776758
0.561353
10.871834
0.608979
[ 10, 19 ]
[ 10, 19 ]
CC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1
COc1ccc(C(C)=O)cc1CC(=O)NCCC(C)C
COc1ccc(C(C)=O)cc1
c1ccc2[nH]cnc2c1
11.012056
CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
O=C(CNC(=O)C(c1ccccc1)c1ccccc1)Nc1ccccc1
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.263797
0.781772
4.598
0.82303
0.623517
11.012056
0.626507
[ 3, 21 ]
[ 6, 19 ]
CC(C)[C@H](NC=O)C(=O)Nc1ccccc1
CC(C)CNC(=O)C(c1ccccc1)c1ccccc1
c1ccc(Cc2ccccc2)cc1
O=CNc1ccccc1
10.159185
O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1cccnc1
O=C(CC1C(=O)Nc2ccccc21)c1cccnc1
[O][=C][Branch2][Ring1][Branch2][C][C@][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.871772
0.608065
2.2568
0.536283
0.83513
10.159185
0.519898
[ -1, -1 ]
[ 2, 14 ]
9.741496
Cc1cccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c1
O=C(NCc1ccccc1)c1ccccc1
[C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.13319
0.819089
4.78352
0.845752
0.866845
9.741496
0.467687
[ -1, -1 ]
[ 5, 10 ]
10.482714
CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1cccc(/C=C/c2cccc([N+](=O)[O-])c2)c1
C1=[NH+]C=[NH+]CN1c1cccc(/C=C/c2ccccc2)c1
[C][C][Branch1][C][C][NH1+1][=C][Branch1][C][N][NH1+1][=C][Branch1][C][N][N][Ring1][=Branch2][C][=C][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring1][P]
[C][=NH1+1][C][=NH1+1][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]
3.578084
0.406262
-0.8881
0.1511
0.317286
10.482714
0.560339
[ 9, 14 ]
[ 9, 16 ]
O=[N+]([O-])c1cccc(/C=C/c2ccccc2)c1
C=Cc1cccc(N2C(N)=[NH+]C(N)=[NH+]C2(C)C)c1
CC1(C)NC(N)=[NH+]C(N)=[NH+]1
O=[N+]([O-])c1ccccc1
11.214385
CNC(=O)[C@H]1CCN(c2cc(C)c3cc4c(cc3n2)CCC4)C1
c1cc2cc3c(cc2nc1N1CCCC1)CCC3
[C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1]
[C][=C][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][=C]
2.830639
0.619817
2.60422
0.578835
0.927285
11.214385
0.651798
[ -1, -1 ]
[ 3, 7 ]
Cc1cc(N2CCCC2)nc2cc3c(cc12)CCC3
CNC(=O)[C@H]1CCNC1
CNC=O
Cc1ccnc2cc3c(cc12)CCC3
9.695077
CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccccc2Cl)ccc1Cl
O=C(COC(=O)c1ccccc1)Nc1ccccc1
[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][Ring2][Cl]
[O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.919227
0.880221
4.7458
0.841132
0.488882
9.695077
0.461885
[ 6, 16 ]
[ 6, 12 ]
10.634596
O=C([O-])c1cccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)c1
O=C1/C(=C\c2ccc(-c3ccccc3)o2)SC(=S)N1c1ccccc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][/S][C][=Branch1][C][=S][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][#C][=O][O][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N]
[O][=C][/C][=Branch2][Ring1][Ring1][=C][\C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][C][=Branch1][C][=S][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.754179
0.641663
3.6241
0.703748
0.249867
10.634596
0.579325
[ 7, 17 ]
[ 7, 17 ]
O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
O=C1NC(=S)S/C1=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1
O=C([O-])c1ccccc1
O=[N+]([O-])c1ccccc1
7.474013
Cc1ccc(-c2nn3c(N4CCCC4)cc(C)nc3c2C)cc1
c1ccc(-c2cc3nccc(N4CCCC4)n3n2)cc1
[C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][C][C][=N][C][Ring1][N][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2]
2.310314
0.768482
3.92176
0.740205
0.719246
7.474013
0.184252
[ -1, -1 ]
[ 4, 8 ]
Cc1cc(N2CCCC2)n2ncc(C)c2n1
Cc1ccc(-c2nn3ccc(C)nc3c2C)cc1
Cc1ccccc1
C1CCNC1
11.224184
CC(C)[C@H]1NC(=O)[C@H]2C[C@@H]([NH2+]Cc3ccc(F)c(F)c3)CN2C1=O
O=C1NCC(=O)N2C[C@H]([NH2+]Cc3ccccc3)C[C@H]12
[C][C][Branch1][C][C][C@H1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][P][NH2+1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][N][Ring1][#C][C][Ring2][Ring1][Ring2][=O]
[O][=C][N][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][Ring1][=N]
4.304333
0.198762
0.1521
0.278503
0.820911
11.224184
0.653023
[ -1, -1 ]
[ 2, 9 ]
6.054277
Cc1nc(N2CCCN(C(=O)c3cccs3)CC2)c2c(C)nn(-c3ccccc3C)c2n1
O=C(c1cccs1)N1CCCN(c2ncnc3c2cnn3-c2ccccc2)CC1
[C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][#C]
[O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1]
2.485264
0.718496
4.15476
0.768743
0.472863
6.054277
0.006785
[ 3, 22 ]
[ 3, 22 ]
Cc1ncc2c(C)nn(-c3ccccc3C)c2n1
Cc1nc(N2CCCN(C(=O)c3cccs3)CC2)c2c(C)n[nH]c2n1
O=C(c1cccs1)N1CCCNCC1
Cc1ccccc1
10.533247
Cc1ccc2nc(CNC(=O)C(C)(C)[NH+]3CCCC3)[nH]c2c1
O=C(C[NH+]1CCCC1)NCc1nc2ccccc2[nH]1
[C][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][NH1+1][C][C][C][C][Ring1][Branch1][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
3.590185
0.402804
0.94482
0.375594
0.787058
10.533247
0.566656
[ -1, -1 ]
[ 6, 13 ]
CNC(=O)C(C)(C)[NH+]1CCCC1
Cc1ccc2nc(CNC(=O)C(C)C)[nH]c2c1
Cc1ccc2nc[nH]c2c1
C1CC[NH2+]C1
9.486012
CCn1cc(C[N@H+]2CCC[C@H]2c2cc(-c3ccc(C(=O)NC)nc3)cc(C)n2)c(C)n1
c1cncc(-c2ccnc([C@@H]3CCC[N@@H+]3Cc3cn[nH]c3)c2)c1
[C][C][N][C][=C][Branch2][Ring2][=Branch1][C][N@H1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][=C][Ring1][#Branch2][=C][C][Branch1][C][C][=N][Ring1][P][C][Branch1][C][C][=N][Ring2][Ring1][=N]
[C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=N][C][Branch1][S][C@@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][P][=C][Ring2][Ring1][#Branch1]
4.337101
0.1894
2.25644
0.536239
0.642577
9.486012
0.435752
[ 5, 13 ]
[ 5, 13 ]
CNC(=O)c1ccc(-c2cc(C)nc([C@@H]3CCC[NH2+]3)c2)cn1
CCn1cc(C[N@H+]2CCC[C@H]2c2cccc(C)n2)c(C)n1
CCn1cc(C)c(C)n1
CNC(=O)c1ccccn1
7.164378
Cc1ccc(-n2nnc(C(=O)Nc3ccc(F)cc3)c2C)cc1Cl
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1
[C][C][=C][C][=C][Branch2][Ring1][O][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1][Cl]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O]
1.998908
0.857455
3.92894
0.741084
0.782781
7.164378
0.145547
[ 4, 10 ]
[ 4, 10 ]
Cc1[nH]nnc1C(=O)Nc1ccc(F)cc1
Cc1ccc(-n2nnc(C=O)c2C)cc1Cl
Cc1ccccc1Cl
Nc1ccc(F)cc1
7.648379
COc1ccc(C(=O)COc2ccc(NC(=O)c3cccs3)cc2)cc1
O=C(COc1ccc(NC(=O)c2cccs2)cc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2]
[O][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.787674
0.917807
4.2707
0.782943
0.633518
7.648379
0.206047
[ 5, 14 ]
[ 5, 13 ]
7.344749
CCn1nccc1S(=O)(=O)N1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1
O=S(=O)(c1ccn[nH]1)N1CCC[C@H](c2ccccc2)C1
[C][C][N][N][=C][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][#C]
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
3.339737
0.474361
0.8348
0.362119
0.785164
7.344749
0.168094
[ 9, 14 ]
[ 6, 14 ]
O=C([O-])c1ccc([C@H]2CCCN([SH](=O)=O)C2)cc1
CCn1nccc1S(=O)(=O)N1CCCCC1
CCn1cccn1
O=C([O-])c1ccccc1
8.147626
CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1
O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1ccccc1
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring1][=C]
[O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.635301
0.675628
4.0906
0.760884
0.694024
8.147626
0.268453
[ 8, 19 ]
[ 12, 19 ]
O=C[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1
CCc1ccccc1NC(=O)COC(=O)[C@H]1CNC(=O)C1
CCc1ccccc1NC(=O)CO
Clc1ccccc1Cl
6.381527
O=C([O-])CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1
O=S(=O)(Nc1ccccc1)c1ccccc1
[O][=C][Branch1][C][O-1][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.543357
0.701898
2.7011
0.5907
0.719864
6.381527
0.047691
[ 4, 15 ]
[ 4, 15 ]
O=C([O-])CNS(=O)(=O)c1ccc(Br)cc1
O=C([O-])CN(c1cccc(Cl)c1Cl)[SH](=O)=O
Clc1ccccc1Cl
Brc1ccccc1
6.663041
CC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
c1ccccc1
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.69912
0.943109
2.1893
0.528016
0.610839
6.663041
0.08288
[ -1, -1 ]
[ 4, 11 ]
Nc1ccccc1[N+](=O)[O-]
CC(C)C(=O)Nc1ccccc1
CC(C)C=O
O=[NH+][O-]
9.641651
COc1ccc(C(=O)ONC(C)=[NH2+])cc1[N+](=O)[O-]
c1ccccc1
[C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][N][C][Branch1][C][C][=NH2+1][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.860142
0.611388
-0.5577
0.191567
0.3231
9.641651
0.455206
[ -1, -1 ]
[ 7, 14 ]
COc1ccc(C=O)cc1[N+](=O)[O-]
COc1ccc(C(=O)ONC(C)=[NH2+])cc1
CC(=[NH2+])NO
O=[NH+][O-]
9.70117
CCO[C@@H]1COC2(CC[NH+](Cc3ccc(C)c(C)c3)CC2)C1
c1ccc(C[NH+]2CCC3(CCCO3)CC2)cc1
[C][C][O][C@@H1][C][O][C][Branch2][Ring1][=Branch2][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][Ring2][Ring1][Ring1]
[C][=C][C][=C][Branch2][Ring1][C][C][NH1+1][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2][C][=C][Ring1][P]
4.735666
0.075524
2.04634
0.510506
0.91986
9.70117
0.462646
[ -1, -1 ]
[ 2, 10 ]
7.346537
COc1ccc(CCNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1OC
O=C(CCc1nc2ccccc2[nH]1)NCCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][N][Ring1][#C][C][C][=C][Ring2][Ring1][=N][O][C]
[O][=C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.321265
0.765353
2.1323
0.521035
0.482981
7.346537
0.168317
[ 6, 17 ]
[ 10, 17 ]
CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
COc1ccc(CCNC(=O)CCc2nc3ccccc3n2C)cc1OC
COc1ccc(CCNC=O)cc1OC
CN(C)[SH](=O)=O
6.012432
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2]
2.299944
0.771444
2.4499
0.559934
0.734421
6.012432
0.001554
[ 11, 19 ]
[ 11, 19 ]
O=S(=O)(c1ccc(N2CCCCC2)nc1)N1CCCC1
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccccn2)CC1
O=CNc1ccc2c(c1)OCO2
O=[SH](=O)N1CCCC1
7.789558
CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1
O=C(Nc1ccccc1)c1ccccc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.624213
0.678796
-0.3757
0.213858
0.760846
7.789558
0.223695
[ -1, -1 ]
[ 8, 14 ]
6.820879
CCCOc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)c2cccnc12
O=C(Nc1cccc2ncccc12)C1(c2ccccc2)CCOCC1
[C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][C][Ring1][=N][C][=C][C][=C][N][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N]
2.455244
0.727073
4.8496
0.853846
0.633451
6.820879
0.10261
[ 7, 11 ]
[ 7, 11 ]
NC(=O)C1(c2ccccc2F)CCOCC1
CCCOc1ccc(NC(=O)C2CCOCC2)c2cccnc12
CCCOc1cccc2cccnc12
Fc1ccccc1
6.846575
Cc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(C)(=O)=O)cc1Cl
O=C(CNc1ccccc1)N1CCN(c2ccccc2)CC1
[C][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O][Cl]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.20858
0.797548
2.90232
0.615346
0.718325
6.846575
0.105822
[ 4, 12 ]
[ 4, 8 ]
CS(=O)(=O)NCC(=O)N1CCN(c2ccccc2F)CC1
Cc1ccc(N(CC=O)S(C)(=O)=O)cc1Cl
Cc1ccccc1Cl
Fc1ccccc1N1CCNCC1
6.393795
CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)n1
O=C(N1CCC(c2ncccn2)CC1)C1(c2ccccc2)CCCC1
[C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][Branch1][C][Branch1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O]
2.889247
0.603072
3.53672
0.693046
0.820986
6.393795
0.049224
[ 9, 16 ]
[ 9, 16 ]
CC1CCN(C(=O)C2(c3ccccc3)CCCC2)CC1
CNC(=O)c1cc(C)nc(C2(C)CCN(C=O)CC2)n1
CNC(=O)c1cc(C)ncn1
c1ccc(C2CCCC2)cc1
7.530504
COC[C@@H](C)N1C[C@H](C(=O)Nc2nnc(CSCc3ccccc3)s2)CC1=O
O=C1C[C@@H](C(=O)Nc2nnc(CSCc3ccccc3)s2)CN1
[C][O][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O]
[O][=C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][C][N][Ring2][Ring1][=Branch1]
3.232682
0.504948
2.7934
0.602005
0.671533
7.530504
0.191313
[ 7, 14 ]
[ 7, 15 ]
O=CNc1nnc(CSCc2ccccc2)s1
COC[C@@H](C)N1C[C@H](C(=O)Nc2nnc(C)s2)CC1=O
COC[C@@H](C)N1CCCC1=O
SCc1ccccc1
10.957769
Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)[N@H+]2CCc3ccccc3C2)ccc1F
O=S(=O)(NC[C@@H](c1ccccc1)[N@H+]1CCc2ccccc2C1)c1ccccc1
[C][C][=C][C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#C][F]
[O][=S][=Branch1][C][=O][Branch2][Ring1][N][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.917919
0.309166
2.86092
0.610275
0.560818
10.957769
0.619721
[ 6, 18 ]
[ 6, 18 ]
CN(C)c1ccc([C@H](CN)[N@H+]2CCc3ccccc3C2)cc1
Cc1cc(S(=O)(=O)NCCc2ccc(N(C)C)cc2)ccc1F
Cc1cc([SH](=O)=O)ccc1F
c1ccc2c(c1)CC[NH2+]C2
10.347833
Cc1ccccc1OCC(=O)N1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1
O=C(COc1ccccc1)N1CC[C@H](C[NH+]2CCCCC2)C1
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N]
4.101073
0.256836
0.50952
0.322279
0.788421
10.347833
0.543479
[ 10, 16 ]
[ 10, 16 ]
OC[C@H]1CNC[C@H]1C[NH+]1CCCCC1
Cc1ccccc1OCC(=O)N1CC[C@@H](CO)C1
Cc1ccccc1OCC=O
C[NH+]1CCCCC1
7.538165
Nn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(Cl)cc1
O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1
[N][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.934731
0.875791
3.2873
0.662497
0.436519
7.538165
0.192271
[ 4, 15 ]
[ 4, 15 ]
CSc1nnc(-c2ccc(Cl)cc2)n1N
Nn1cnnc1SCC(=O)c1ccccc1
O=Cc1ccccc1
Clc1ccccc1
10.793197
O=C([O-])c1ccccc1-n1cnc(CNc2ccc(F)cn2)c1
c1ccc(-n2cnc(CNc3ccccn3)c2)cc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Ring1][=C]
[C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
2.789135
0.631676
1.382
0.429139
0.76951
10.793197
0.59915
[ 8, 13 ]
[ 8, 13 ]
Fc1ccc(NCc2c[nH]cn2)nc1
Cc1cn(-c2ccccc2C(=O)[O-])cn1
O=C([O-])c1ccccc1
Nc1ccc(F)cn1
8.60706
COC(=O)[C@@]1(C(C)C)[NH2+][C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
O=C1NC(=O)[C@@H]2C[NH2+][C@H](c3ccccc3)[C@@H]12
[C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch1][C][Branch1][C][C][C][NH2+1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][Ring2][Ring1][Branch1]
[O][=C][N][C][=Branch1][C][=O][C@@H1][C][NH2+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][Ring1][O]
4.432254
0.162213
0.7569
0.352578
0.633079
8.60706
0.325883
[ -1, -1 ]
[ 3, 9 ]
CC(C)[C@H]1[NH2+][C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
COC(=O)[C@@]1(C(C)C)[NH2+]C[C@H]2C(=O)N(C)C(=O)[C@@H]21
COC=O
Clc1ccccc1
11.070704
Cc1c[nH]c([C@H]2C[N@@H+](Cc3ccc(C)s3)CCO2)[nH+]1
c1csc(C[N@H+]2CCO[C@@H](c3[nH]cc[nH+]3)C2)c1
[C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C@H1][C][N@@H1+1][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][O][Ring1][=N][=NH1+1][Ring2][Ring1][C]
[C][=C][S][C][Branch2][Ring1][Ring1][C][N@H1+1][C][C][O][C@@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O][=C][Ring1][P]
5.662954
0
0.66354
0.341143
0.851724
11.070704
0.633838
[ 4, 7 ]
[ 4, 7 ]
Cc1ccc(C[NH+]2CCOCC2)s1
Cc1c[nH]c([C@H]2C[NH2+]CCO2)[nH+]1
Cc1c[nH]c[nH+]1
Cc1ccc(C)s1
6.620816
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc2cc(OC)ccc2nc1Cl
C1=CC(c2cnc3ccccc3c2)C=CN1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][=C][Ring1][N][Cl]
[C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][Ring1][S]
2.477989
0.720575
3.4776
0.685805
0.602674
6.620816
0.077602
[ -1, -1 ]
[ 3, 15 ]
8.714258
Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1
O=C(NCc1ccc2[nH]ccc2c1)c1cnn2c1OCCC2
[C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1]
[O][=C][Branch1][S][N][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1]
2.727077
0.649407
2.38532
0.552024
0.779987
8.714258
0.339282
[ -1, -1 ]
[ 5, 9 ]
CNC(=O)c1cnn2c1OCCC2
Cc1cc2cc(CNC=O)ccc2[nH]1
Cc1cc2ccccc2[nH]1
c1cc2n(n1)CCCO2
8.72471
CCOC(=O)c1c(NC(=S)NC(=O)C(C)C)sc2c1CCCC2
c1cc2c(s1)CCCC2
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][=C][Ring1][=C][C][C][C][C][Ring1][=Branch1]
[C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1]
2.350516
0.756996
3.2726
0.660697
0.641534
8.72471
0.340589
[ -1, -1 ]
[ 4, 7 ]
CC(C)C(=O)NC(=S)Nc1cc2c(s1)CCCC2
CCOC(=O)c1c(N)sc2c1CCCC2
CCOC=O
CC(C)C(=O)NC=S
9.087476
Cc1ccc(CNC(=O)NCCCn2cnc3ccccc32)cc1
O=C(NCCCn1cnc2ccccc21)NCc1ccccc1
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch2][Ring1][C][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.933591
0.876117
3.23422
0.655996
0.684567
9.087476
0.385935
[ 5, 11 ]
[ 5, 11 ]
NC(=O)NCCCn1cnc2ccccc21
CCNC(=O)NCc1ccc(C)cc1
Cc1ccc(C)cc1
Cn1cnc2ccccc21
7.41158
Cn1cnc(S(=O)(=O)N2C[C@@H]3COC[C@]3(C[NH+](C)C)C2)c1
O=S(=O)(c1c[nH]cn1)N1CC2COC[C@H]2C1
[C][N][C][=N][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@][Ring1][Branch1][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Ring2]
[O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][C][O][C][C@H1][Ring1][Branch1][C][Ring1][Branch2]
4.846679
0.043806
-1.7983
0.03962
0.711936
7.41158
0.176448
[ -1, -1 ]
[ 7, 14 ]
C[NH+](C)C[C@@]12CNC[C@@H]1COC2
Cn1cnc(S(=O)(=O)N2C[C@H]3COC[C@H]3C2)c1
Cn1cnc([SH](=O)=O)c1
C[NH+](C)C
11.070771
Cc1cc(C)cc(COc2ccc(Cl)cc2/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][=C][Ring2][Ring1][P]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.441362
0.731039
4.90784
0.860979
0.402761
11.070771
0.633846
[ 6, 23 ]
[ 7, 16 ]
O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1cc(Cl)ccc1O
Cc1cc(C)cc(COc2ccc(Cl)cc2C)c1
Cc1cc(C)cc(C)c1
O=C1CC(=O)N(c2ccc(O)cc2)C(=O)N1
9.490844
CSc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1
O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CCN(S(=O)(=O)c2ccccc2)CC1
[C][S][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2]
[O][=C][Branch1][=N][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C]
3.897075
0.315122
3.114
0.641272
0.76047
9.490844
0.436355
[ 8, 15 ]
[ 8, 15 ]
O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CCNCC1
CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1
CSc1ccc([SH](=O)=O)cc1
C1C[C@H]2CC[C@@H]1C2
8.380761
O=C(NCCC1CCCC1)C(=O)Nc1ccccc1
O=C(NCCC1CCCC1)C(=O)Nc1ccccc1
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.769059
0.923126
2.3216
0.54422
0.816206
8.380761
0.297595
[ 3, 11 ]
[ 2, 11 ]
NC(=O)C(=O)Nc1ccccc1
O=CC(=O)NCCC1CCCC1
CCC1CCCC1
Nc1ccccc1
7.16938
CCCCSc1ncnc2c1cnn2-c1ccc(F)cc1
c1ccc(-n2ncc3cncnc32)cc1
[C][C][C][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch1][=C][N][N][=C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C]
2.222702
0.793514
3.8468
0.731024
0.407805
7.16938
0.146173
[ -1, -1 ]
[ 4, 13 ]
Fc1ccc(-n2ncc3cncnc32)cc1
CCCCSc1ncnc2[nH]ncc12
CCCCS
Fc1ccccc1
10.545703
CC[NH+](CC)CCNc1nc(-c2ccccc2)nc2c1oc1ccccc12
c1ccc(-c2ncc3oc4ccccc4c3n2)cc1
[C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
3.132288
0.533632
3.3796
0.673802
0.529832
10.545703
0.568213
[ 5, 10 ]
[ 6, 10 ]
6.03155
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1C(=O)[O-]
O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O-1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C]
2.976626
0.578107
-1.14088
0.12014
0.542113
6.03155
0.003944
[ 7, 14 ]
[ 7, 14 ]
O=C(Cc1ccccc1)N1CCN([SH](=O)=O)CC1
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCNCC2)c1C(=O)[O-]
Cc1c(C(=O)[O-])csc1C(=O)[O-]
O=CCc1ccccc1
7.369557
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
O=C(c1ccccc1)N1CCNCC1
[C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][S]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1]
2.226609
0.792398
2.3378
0.546204
0.77042
7.369557
0.171195
[ 7, 11 ]
[ 7, 13 ]
O=C(c1cccc(Cl)c1Cl)N1CCNCC1
CCN(CC)S(=O)(=O)N1CCN(C=O)CC1
CCN(CC)[SH](=O)=O
Clc1ccccc1Cl
9.319674
CC(C)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1
c1ccc2c(-c3nncn3C[C@@H]3CCCO3)c[nH]c2c1
[C][C][Branch1][C][C][C][S][C][=N][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][=C][C][C@@H1][C][C][C][O][Ring1][Branch1]
[C][=C][C][=C][C][Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2]
2.939414
0.588739
4.3535
0.793084
0.667097
9.319674
0.414959
[ 8, 18 ]
[ 8, 18 ]
CC(C)CSc1nncn1C[C@@H]1CCCO1
CC(C)CSc1nnc(-c2c[nH]c3ccccc23)[nH]1
c1ccc2[nH]ccc2c1
C[C@@H]1CCCO1
6.571763
COc1cc(CNC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)ccc1OC(C)C
O=C(CNc1ccccc1)NCc1ccccc1
[C][O][C][=C][C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][N][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][C][C]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.354393
0.755888
3.49006
0.687331
0.634767
6.571763
0.07147
[ 4, 10 ]
[ 4, 10 ]
CNC(=O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O
COc1cc(CNC(=O)CNS(C)(=O)=O)ccc1OC(C)C
COc1ccccc1OC(C)C
Cc1cc(C)cc(C)c1
9.681301
CCCCC(=O)N1CC[C@@H]2CN(C(=O)CC3=CSC4=[NH+]CCCN34)C[C@H]21
O=C(CC1=CSC2=[NH+]CCCN12)N1C[C@H]2CCN[C@@H]2C1
[C][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][S][C][=NH1+1][C][C][C][N][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring1][P][Ring2][Ring1][Ring2]
[O][=C][Branch1][#C][C][C][=C][S][C][=NH1+1][C][C][C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C@H1][C][C][N][C@@H1][Ring1][Branch1][C][Ring1][Branch2]
4.403351
0.170471
0.3565
0.303537
0.751543
9.681301
0.460163
[ 5, 14 ]
[ 5, 11 ]
O=C(CC1=CSC2=[NH+]CCCN12)N1C[C@H]2CCN[C@@H]2C1
CCCCC(=O)N1CC[C@@H]2CNC[C@H]21
CCCCC=O
O=CCC1=CSC2=[NH+]CCCN12
8.069251
CCOC[C@@H](O)COc1ccc([N+](=O)[O-])c(Cl)c1
c1ccccc1
[C][C][O][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Cl][=C][Ring1][#Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.654504
0.670142
2.0244
0.507819
0.60803
8.069251
0.258656
[ -1, -1 ]
[ 6, 11 ]
O=[N+]([O-])c1ccc(O)cc1Cl
CCOC[C@@H](O)COc1cccc(Cl)c1
CCOC[C@H](C)O
O=[NH+][O-]
8.595195
O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)C1CCCCC1
O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)C1CCCCC1
[O][=C][Branch2][Ring1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
2.055102
0.8414
4.3469
0.792276
0.832708
8.595195
0.324399
[ 1, 15 ]
[ 2, 12 ]
O=S(=O)(c1ccccc1)N1CCCc2ccccc21
O=C(Nc1ccc2c(c1)CCCN2)C1CCCCC1
NC(=O)C1CCCCC1
O=[SH](=O)c1ccccc1
9.85635
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1cccc(C)c1
O=C(Cc1ccccc1)NCc1ccccc1
[C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.564694
0.695802
3.35422
0.670694
0.860401
9.85635
0.482044
[ 5, 17 ]
[ 6, 14 ]
CNC(=O)[C@H](C)NC(=O)Cc1cccc(C)c1
CNC(=O)[C@H](C)NCc1cccc(Cl)c1
Cc1cccc(Cl)c1
Cc1cccc(CC=O)c1
6.914095
CCOc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1
O=C(NC1CCN(c2cc(-c3ccccc3)n[nH]2)CC1)c1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O]
[O][=C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.356206
0.75537
4.0133
0.751417
0.646546
6.914095
0.114262
[ 6, 16 ]
[ 8, 16 ]
NC1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)CC1
CCOc1ccc(C(=O)NC2CCN(c3ccn[nH]3)CC2)cc1
CCOc1ccc(C=O)cc1
Fc1ccccc1
7.490588
CCOC(=O)CSc1ncc(OC)c(Sc2ccccc2Cl)n1
c1ccc(Sc2ccncn2)cc1
[C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][Ring1][O][C][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][S]
[C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring1][=N]
2.435832
0.732619
3.945
0.743051
0.316292
7.490588
0.186324
[ 6, 14 ]
[ 6, 13 ]
COc1cncnc1Sc1ccccc1Cl
CCOC(=O)CSc1ncc(OC)cn1
CCOC(=O)CS
Sc1ccccc1Cl
9.008264
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1C
O=C(COc1ccccc1)NCc1ccccc1
[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.670533
0.665562
4.02444
0.752781
0.551178
9.008264
0.376033
[ 8, 9 ]
[ 8, 18 ]
COc1cccc(CNC(=O)COc2cccc(C)c2C)c1
CCCCNC(=O)[C@H](C)NCc1cccc(OC)c1
CCCCNC(=O)CC
Cc1cccc(OCC=O)c1C
10.505969
COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C1=O
O=C1[C@@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][=O]
[O][=C][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][P][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.297619
0.486395
3.6545
0.707471
0.33551
10.505969
0.563246
[ 7, 22 ]
[ 7, 12 ]
O=C1NC(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]12
COc1ccccc1N1C(=O)[C@@H]2CN(c3ccccc3)O[C@H]2C1=O
COc1ccccc1
O=[N+]([O-])c1ccccc1
11.402368
Cc1ccc(C)c(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCc5n[nH]cc5C3)[C@@H]4C2=O)c1
O=C([C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2)N1CCc2n[nH]cc2C1
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][O][C][N][C][C@][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=C]
[O][=C][Branch2][Ring2][C][C@H1][C@@H1][C][=C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=N][O][Ring1][P][N][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][=Branch2]
5.373626
0
1.89344
0.491779
0.77256
11.402368
0.675296
[ 7, 17 ]
[ 7, 15 ]
O=C1NC[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCc4n[nH]cc4C2)[C@H]13
Cc1ccc(C)c(CN2C[C@@]34C=C[C@@H](C[C@@H]3C2=O)O4)c1
Cc1ccc(C)c(C)c1
O=CN1CCc2n[nH]cc2C1
10.003621
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
O=C(NCc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccccc1
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.779932
0.634305
4.3967
0.798375
0.701952
10.003621
0.500453
[ 5, 22 ]
[ 4, 12 ]
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1)c1ccccc1
CC(C)CCc1ccccc1
O=[SH](=O)c1ccc(Cl)cc1
11.154769
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1F
O=C(Cc1ccccc1)N(CCc1ccccc1)Cc1ccccc1
[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.646939
0.672303
3.8934
0.736732
0.598806
11.154769
0.644346
[ 11, 20 ]
[ 11, 20 ]
O=C(Cc1ccccc1F)NCc1ccccc1F
CNC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1F
CNC(=O)CCc1ccccc1
O=CCc1ccccc1F
9.756841
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C=CCS[C@H]12
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][C][=Branch1][C][=O][N][C][=C][C][S][C@H1][Ring1][=Branch2][Ring1][=Branch1]
4.242686
0.216375
-1.6066
0.0631
0.635884
9.756841
0.469605
[ -1, -1 ]
[ 2, 9 ]
CC1=CN2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@H]2SC1
CC1=C(C(=O)[O-])N2C(=O)C[C@H]2SC1
O=C[O-]
NC(=O)[C@@H]([NH3+])c1ccccc1
10.978457
Cc1ccc(NC(=O)C[C@H]2Cc3c(-c4ccccc4)nc(N)n3NC2=O)cc1C
O=C(C[C@H]1Cc2c(-c3ccccc3)ncn2NC1=O)Nc1ccccc1
[C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][N][N][C][Ring1][S][=O][C][=C][Ring2][Ring1][O][C]
[O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][N][C][Ring1][#C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.185725
0.518364
3.02034
0.6298
0.638196
10.978457
0.622307
[ 4, 12 ]
[ 8, 12 ]
7.789818
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)Cc2ccccc2F)no1
O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccon1
[C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][Branch1]
[O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][O][N][=Ring1][Branch1]
2.751568
0.642409
2.06412
0.512684
0.90824
7.789818
0.223727
[ 3, 12 ]
[ 6, 11 ]
CCS(=O)(=O)Cc1ccccc1F
Cc1cc(NC(=O)[C@@H](C)[SH](=O)=O)no1
Cc1cc(NC=O)no1
Cc1ccccc1F
8.377936
CCOc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1C
O=C(NCc1ccccc1)c1ccccc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.138289
0.817632
4.44712
0.80455
0.8558
8.377936
0.297242
[ -1, -1 ]
[ 6, 11 ]
CCc1ccc([C@@H](C)NC=O)cc1
CCNC(=O)c1ccc(OCC)c(C)c1
CCOc1ccccc1C
CCc1ccccc1
10.036289
Cc1cc(C)n(-c2cccc(CN3CC[N@H+](C4CC[NH+](C(C)C)CC4)[C@@H](CCO)C3)c2)n1
c1cc(CN2CC[NH+](C3CC[NH2+]CC3)CC2)cc(-n2cccn2)c1
[C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][=N][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][C][N@H1+1][Branch1][S][C][C][C][NH1+1][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C@@H1][Branch1][Ring2][C][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2][N][=Ring2][Ring1][#C]
[C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch2]
4.900153
0.028528
0.39634
0.308417
0.583
10.036289
0.504536
[ 5, 15 ]
[ 11, 15 ]
CC(C)[NH+]1CCC([N@H+]2CCNC[C@@H]2CCO)CC1
Cc1cc(C)n(-c2cccc(CN3CC[NH2+][C@@H](CCO)C3)c2)n1
Cc1cccc(-n2nc(C)cc2C)c1
CC(C)[NH+]1CCCCC1
6.571234
COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3-c2ccccc2)cc1OC
O=C(CSc1ncnc2c1nnn2-c1ccccc1)NCCc1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C]
[O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.337381
0.760748
2.6787
0.587957
0.30662
6.571234
0.071404
[ 5, 21 ]
[ 10, 21 ]
10.146586
O=C(Cc1cccc(O)c1)NCc1ccccc1CN1CCCC1=O
O=C(Cc1ccccc1)NCc1ccccc1CN1CCCC1=O
[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O]
2.066638
0.838103
2.3735
0.550576
0.849496
10.146586
0.518323
[ 1, 17 ]
[ 1, 17 ]
O=CNCc1ccccc1CN1CCCC1=O
O=C(Cc1cccc(O)c1)NCc1ccccc1
Cc1cccc(O)c1
CN1CCCC1=O
7.763765
COc1ccc([C@@H]2c3c(noc3C)C[C@@](C)(O)[C@H]2C(C)=O)cc1
c1ccc([C@H]2CCCc3nocc32)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][C][=Branch1][#Branch1][=N][O][C][=Ring1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch1][=C][C@H1][C][C][C][C][=N][O][C][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][#C]
3.565926
0.409735
2.63582
0.582705
0.942399
7.763765
0.220471
[ -1, -1 ]
[ 5, 17 ]
CC(=O)[C@H]1Cc2c(noc2C)C[C@@]1(C)O
COc1ccc([C@H]2C[C@](C)(O)Cc3noc(C)c32)cc1
COc1ccccc1
CC=O
10.21053
COc1cccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)N(C)Cc3cc(C)[nH]n3)[C@@H]4C2=O)c1
O=C(NCc1cc[nH]n1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4)C(=O)[C@@H]13)O2
[C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N]
[O][=C][Branch1][#Branch2][N][C][C][C][=C][NH1][N][=Ring1][Branch1][C@@H1][C@H1][C][=C][C@][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=N][O][Ring1][P]
5.052186
0
1.66732
0.464085
0.715834
10.21053
0.526316
[ 6, 20 ]
[ 7, 15 ]
Cc1cc(CN(C)C(=O)[C@@H]2[C@H]3C=C[C@]4(CNC(=O)[C@@H]24)O3)n[nH]1
COc1cccc(CN2C[C@]34C=C[C@H](C[C@@H]3C2=O)O4)c1
COc1cccc(C)c1
Cc1cc(CN(C)C=O)n[nH]1
6.066371
CC(C)(C)c1ccc(C(=O)Nc2cnc(N3CCCC3)nc2)cc1
O=C(Nc1cnc(N2CCCC2)nc1)c1ccccc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.022257
0.850784
3.6266
0.704054
0.936506
6.066371
0.008296
[ -1, -1 ]
[ 7, 14 ]
O=CNc1cnc(N2CCCC2)nc1
CC(C)(C)c1ccc(C(=O)Nc2cncnc2)cc1
CC(C)(C)c1ccccc1
C1CCNC1
6.813809
CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2C)cc1
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccn(-c2ccccc2)c1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][S][N][C][Branch1][C][C][=C][C][Branch2][Ring1][P][/C][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C]
[O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O]
2.468238
0.723361
4.55408
0.817651
0.324764
6.813809
0.101726
[ 8, 21 ]
[ 8, 14 ]
Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)[nH]1
CCOC(=O)c1ccc(-n2c(C)cc(C)c2C)cc1
CCOC(=O)c1ccccc1
Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1C
7.686479
O=S(=O)(c1c(F)cccc1Cl)N1CC[C@](O)(C(F)(F)F)C1
O=S(=O)(c1ccccc1)N1CCCC1
[O][=S][=Branch1][C][=O][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
3.221026
0.508278
2.1669
0.525272
0.834167
7.686479
0.21081
[ -1, -1 ]
[ 2, 10 ]
O=[SH](=O)N1CC[C@](O)(C(F)(F)F)C1
O=[SH](=O)c1c(F)cccc1Cl
Fc1cccc(Cl)c1
O[C@]1(C(F)(F)F)CCNC1
6.859815
CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC(C)C)S(C)(=O)=O
O=C(CNc1ccccc1)NCc1ccccc1
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.012854
0.567756
3.65542
0.707584
0.524128
6.859815
0.107477
[ 7, 13 ]
[ 8, 20 ]
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(C)=O
CCc1ccccc1N(CC(=O)NCc1cccc(C)c1)S(C)(=O)=O
CCc1ccccc1NS(C)(=O)=O
CCCC(=O)NC(C)C
6.786477
CCOc1ccc2nc(NC(=O)c3ccc(-n4cncn4)nn3)sc2c1
O=C(Nc1nc2ccccc2s1)c1ccc(-n2cncn2)nn1
[C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=N][Ring1][O][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=N][Ring1][O]
2.449787
0.728632
2.318
0.543779
0.57651
6.786477
0.09831
[ -1, -1 ]
[ 8, 15 ]
NC(=O)c1ccc(-n2cncn2)nn1
CCOc1ccc2nc(NC(=O)c3cccnn3)sc2c1
CCOc1ccc2ncsc2c1
c1nc[nH]n1
9.341324
COc1cccc(-c2cc3n(n2)[C@H]([NH2+]Cc2cccc(C(F)(F)F)c2)CNC3=O)c1
O=C1NC[C@@H]([NH2+]Cc2ccccc2)n2nc(-c3ccccc3)cc21
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][N][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][N]
[O][=C][N][C][C@@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][Ring2][Ring1][#Branch1]
3.690911
0.374025
2.5831
0.576248
0.670431
9.341324
0.417666
[ 6, 14 ]
[ 6, 12 ]
O=C1NC[C@@H]([NH2+]Cc2cccc(C(F)(F)F)c2)n2nccc21
COc1cccc(-c2cc3n(n2)CCNC3=O)c1
COc1ccccc1
[NH3+]Cc1cccc(C(F)(F)F)c1
10.384705
O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2c(F)cccc2F)C1)Nc1c(F)cccc1F
O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccccc2)C1)Nc1ccccc1
[O][=C][Branch2][Ring2][C][N][C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
[O][=C][Branch2][Ring1][N][N][C][C@@H1][C][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.143453
0.530442
4.9926
0.87136
0.46586
10.384705
0.548088
[ 1, 10 ]
[ 2, 9 ]
10.936523
CNC(=O)c1noc(C[N@H+]2CCC[C@@H](CCc3ccccc3C)C2)n1
c1ccc(CC[C@@H]2CCC[N@H+](Cc3ncno3)C2)cc1
[C][N][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][C@@H1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=N][O][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2]
4.250554
0.214128
1.16532
0.4026
0.825715
10.936523
0.617065
[ 7, 13 ]
[ 7, 13 ]
Cc1ccccc1CC[C@@H]1CCC[N@H+](C)C1
CNC(=O)c1noc(C[NH+]2CCCCC2)n1
CNC(=O)c1ncon1
CCc1ccccc1C
6.399892
O=[N+]([O-])c1cc(-c2nnc(-c3ccccc3)o2)c(N2CCOCC2)c([N+](=O)[O-])c1
c1ccc(-c2nnc(-c3ccccc3N3CCOCC3)o2)cc1
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][#Branch2]
[C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
2.509396
0.711601
3.0566
0.634242
0.469345
6.399892
0.049987
[ 5, 17 ]
[ 2, 5 ]
7.739833
COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Cl)c1OC
O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccccc1
[C][O][C][=C][C][Branch2][Ring1][#Branch2][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=O][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1][O][C]
[O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.278866
0.777467
4.9021
0.860276
0.530017
7.739833
0.217479
[ 4, 10 ]
[ 4, 10 ]
C=C1SC(=S)N(c2cccc(F)c2)C1=O
COc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC
COc1cccc(Cl)c1OC
Fc1ccccc1
10.733042
CC(C)C[N@H+]1CC[C@@H](CNC(=O)c2c[nH]nn2)C1
O=C(NC[C@@H]1CC[NH2+]C1)c1c[nH]nn1
[C][C][Branch1][C][C][C][N@H1+1][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=N][Ring1][Branch1][C][Ring1][=C]
[O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][NH1][N][=N][Ring1][Branch1]
5.124648
0
-0.9047
0.149067
0.635274
10.733042
0.59163
[ -1, -1 ]
[ 3, 7 ]
8.530952
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](C)=O)n2)cc1
c1ccc(-c2ccnc(-c3ccccc3)c2)cc1
[C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][S@][Branch1][C][C][=O][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][C]
2.766362
0.638182
4.3331
0.790585
0.716991
8.530952
0.316369
[ 4, 7 ]
[ 4, 7 ]
8.475051
CC(C)COC(=O)/C=C/c1ccccc1
c1ccccc1
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.782074
0.919407
2.899
0.614939
0.556513
8.475051
0.309381
[ -1, -1 ]
[ 4, 8 ]
O=C/C=C/c1ccccc1
C=CC(=O)OCC(C)C
CC(C)CO
c1ccccc1
7.559983
COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1
[C][O][C][=C][C][Branch1][S][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][Branch1][C][Cl][=C][Ring1][S][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][S][Ring2][Ring1][Branch1]
2.380155
0.748527
4.5019
0.81126
0.374549
7.559983
0.194998
[ 5, 19 ]
[ 4, 19 ]
COc1cccc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OC
C=C1SC(=O)N(C)C1=O
O=[N+]([O-])c1ccccc1
8.48089
CNc1cc(C(=O)NCc2cccnc2Oc2ccccc2OC)ccn1
O=C(NCc1cccnc1Oc1ccccc1)c1ccncc1
[C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=N][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1]
2.16293
0.810591
3.2492
0.657831
0.669357
8.48089
0.310111
[ 4, 15 ]
[ 4, 14 ]
COc1ccccc1Oc1ncccc1CNC=O
CNc1cc(C(=O)NCc2cccnc2)ccn1
CNc1ccccn1
COc1ccccc1O
9.789855
C[NH+](C)CCNC(=O)C1CCN(c2cccc(C#N)n2)CC1
c1ccc(N2CCCCC2)nc1
[C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][Ring1][=C]
[C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N]
3.198082
0.514834
-0.56962
0.190107
0.763924
9.789855
0.473732
[ 5, 11 ]
[ 5, 11 ]
N#Cc1cccc(N2CCC(C=O)CC2)n1
C[NH+](C)CCNC(=O)C1CCNCC1
C[NH+](C)CCN
N#Cc1ccccn1