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
7.424967
COc1ccc(NC(=O)c2nnn(-c3ccc(F)cc3)c2N)c(OC)c1
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nn1
[C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2]
[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]
2.091691
0.830945
2.2581
0.536442
0.725744
7.424967
0.178121
[ 5, 12 ]
[ 5, 12 ]
NC(=O)c1nnn(-c2ccc(F)cc2)c1N
COc1ccc(NC(=O)c2nn[nH]c2N)c(OC)c1
COc1cccc(OC)c1
Fc1ccccc1
7.775073
COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N=C2[O-])c([N+](=O)[O-])cc1OC
O=C1N=C/C(=C\c2ccccc2)C(=O)N1c1ccccc1
[C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch2][O][C]
[O][=C][N][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.910327
0.597049
2.22942
0.53293
0.418933
7.775073
0.221884
[ 4, 9 ]
[ 4, 9 ]
7.645109
CCOC(=O)c1c(C)n2c3c(c([N+](=O)[O-])ccc13)CCC2
c1cc2c3c(c1)ccn3CCC2
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][S][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=N][Ring1][=Branch2][C][C][C][Ring1][=N]
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
2.607562
0.683554
2.98082
0.62496
0.494111
7.645109
0.205639
[ -1, -1 ]
[ 4, 11 ]
Cc1cc2ccc([N+](=O)[O-])c3c2n1CCC3
CCOC(=O)c1c(C)n2c3c(cccc13)CCC2
CCOC=O
O=[NH+][O-]
10.685057
COc1cccc(C[N@@H+]2CCC[C@@H](c3[nH]ncc3-c3ccc(F)cc3F)C2)c1O
c1ccc(C[N@@H+]2CCC[C@@H](c3[nH]ncc3-c3ccccc3)C2)cc1
[C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][N@@H1+1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2][O]
[C][=C][C][=C][Branch2][Ring1][O][C][N@@H1+1][C][C][C][C@@H1][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][Branch2]
4.156561
0.240983
3.0316
0.63118
0.617031
10.685057
0.585632
[ 6, 17 ]
[ 7, 12 ]
Fc1ccc(-c2cn[nH]c2[C@@H]2CCC[NH2+]C2)c(F)c1
COc1cccc(C[NH+]2CCCCC2)c1O
COc1cccc(C)c1O
Fc1ccc(-c2cn[nH]c2)c(F)c1
11.794813
Cc1ccc(C[N@@H+](CCC2=CCCCC2)Cc2cnc(C(=O)[O-])cn2)cc1
C1=C(CC[N@H+](Cc2ccccc2)Cc2cnccn2)CCCC1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][N@@H1+1][Branch1][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2]
[C][=C][Branch2][Ring1][Branch2][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][#Branch1]
4.186777
0.232349
1.62412
0.458793
0.721989
11.794813
0.724352
[ 4, 8 ]
[ 5, 15 ]
O=C([O-])c1cnc(C[NH2+]CCC2=CCCCC2)cn1
Cc1ccc(C[N@H+](C)CCC2=CCCCC2)cc1
Cc1ccc(C)cc1
O=C([O-])c1cnccn1
8.800555
COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nncn4n3)C2)cc1Cl
O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc3nncn3n2)C1
[C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][Cl]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Ring1][#C]
2.823011
0.621997
2.6414
0.583388
0.741584
8.800555
0.350069
[ 5, 13 ]
[ 6, 13 ]
O=C[C@H]1CCCN(c2ccc3nncn3n2)C1
COc1ccc(NC(=O)[C@H]2CCCNC2)cc1Cl
COc1ccc(N)cc1Cl
c1cnn2cnnc2c1
7.061746
C[C@H]1CCC[C@H](C)N1C(=O)c1c[nH]nc1C1CCN(C(=O)CC(C)(C)C)CC1
O=C(c1c[nH]nc1C1CCNCC1)N1CCCCC1
[C][C@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N]
[O][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
3.666379
0.381034
3.955
0.744276
0.852122
7.061746
0.132718
[ 7, 14 ]
[ 7, 14 ]
CC(C)(C)CC(=O)N1CCC(c2n[nH]cc2C=O)CC1
C[C@H]1CCC[C@H](C)N1C(=O)c1cn[nH]c1
C[C@H]1CCC[C@H](C)N1
CC(C)(C)CC(=O)N1CCCCC1
7.984895
O=C(C[C@H]1NC(=O)c2ccccc21)NCc1cc(-c2ccco2)on1
O=C(C[C@H]1NC(=O)c2ccccc21)NCc1cc(-c2ccco2)on1
[O][=C][Branch2][Ring1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2]
[O][=C][Branch2][Ring1][C][C][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2]
2.993364
0.573325
2.4256
0.556958
0.745049
7.984895
0.248112
[ -1, -1 ]
[ 2, 17 ]
CC(=O)NCc1cc(-c2ccco2)on1
O=C(C[C@H]1NC(=O)c2ccccc21)NCc1ccon1
O=C1NCc2ccccc21
c1ccoc1
9.294949
Cc1ccc(C[N@H+]2CCn3nc(C[N@@H+]4CCCOCC4)cc3C2)o1
c1coc(C[N@H+]2CCn3nc(C[N@@H+]4CCCOCC4)cc3C2)c1
[C][C][=C][C][=C][Branch2][Ring1][O][C][N@H1+1][C][C][N][N][=C][Branch1][O][C][N@@H1+1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][O][Ring2][Ring1][#Branch1]
[C][=C][O][C][Branch2][Ring1][O][C][N@H1+1][C][C][N][N][=C][Branch1][O][C][N@@H1+1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=C][Ring2][Ring1][#Branch1]
5.553709
0
-0.81158
0.160472
0.769889
9.294949
0.411869
[ 5, 12 ]
[ 5, 11 ]
c1c(C[N@@H+]2CCCOCC2)nn2c1C[NH2+]CC2
Cc1ccc(C[N@H+]2CCn3nccc3C2)o1
Cc1ccc(C)o1
C[N@@H+]1CCCOCC1
7.485321
O=C1c2ccccc2C(=O)N1CCc1nnn(Cc2ccccc2)n1
O=C1c2ccccc2C(=O)N1CCc1nnn(Cc2ccccc2)n1
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N]
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N]
2.181145
0.805387
1.5601
0.450952
0.661994
7.485321
0.185665
[ 10, 16 ]
[ 10, 16 ]
10.863095
Cc1cccc2c(C[C@@H](C)NS(=O)(=O)c3cnn(C)c3C)c[nH]c12
O=S(=O)(NCCc1c[nH]c2ccccc12)c1cn[nH]c1
[C][C][=C][C][=C][C][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][NH1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1]
[O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
2.987113
0.57511
2.42774
0.55722
0.744486
10.863095
0.607887
[ 6, 13 ]
[ 6, 13 ]
Cc1c(S(=O)(=O)NC(C)C)cnn1C
Cc1cccc2c(C[C@@H](C)N[SH](=O)=O)c[nH]c12
Cc1cccc2cc[nH]c12
Cc1ccnn1C
8.372312
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
[O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C]
[O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N]
4.176777
0.235207
3.2975
0.663747
0.728309
8.372312
0.296539
[ 1, 22 ]
[ 1, 22 ]
O=CN1[C@@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1[C@@H]2CCC[C@H]1CC2
CCN1C(=O)c2ccccc2S1(=O)=O
Fc1ccccc1
6.339209
Cc1nc(N2CCC(COc3ccc(C4CC4)nn3)CC2)c2cnn(C)c2n1
c1nc(N2CCC(COc3ccc(C4CC4)nn3)CC2)c2cn[nH]c2n1
[C][C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][C][C][Ring1][P][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O]
[C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][C][C][Ring1][P][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
2.789237
0.631647
2.63452
0.582546
0.673835
6.339209
0.042401
[ 3, 7 ]
[ 3, 9 ]
c1cc(C2CC2)nnc1OCC1CCNCC1
Cc1nc(N2CCC(CO)CC2)c2cnn(C)c2n1
Cc1ncc2cnn(C)c2n1
c1cnnc(C2CC2)c1
9.395845
O=C(C1CC=CC1)N1CC2(C[C@@H](OCc3cccnc3)CS2)C1
O=C(C1CC=CC1)N1CC2(C[C@@H](OCc3cccnc3)CS2)C1
[O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][S][Ring1][=N][C][Ring1][S]
[O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][S][Ring1][=N][C][Ring1][S]
4.140216
0.245653
2.6509
0.584552
0.796162
9.395845
0.424481
[ 6, 11 ]
[ 6, 11 ]
c1cncc(CO[C@H]2CSC3(CNC3)C2)c1
O=C(C1CC=CC1)N1CC2(CCCS2)C1
O=CC1CC=CC1
OCc1cccnc1
8.525437
CSCCC(=O)NCc1cccnc1N(C)C
c1ccncc1
[C][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C]
[C][=C][C][=N][C][=C][Ring1][=Branch1]
2.236832
0.789477
1.5169
0.445661
0.834627
8.525437
0.31568
[ -1, -1 ]
[ 5, 13 ]
10.715254
O[C@@](C[NH2+]Cc1cccc(C(F)(F)F)c1)(c1ccccc1)c1ccc(F)cc1
c1ccc(C[NH2+]CC(c2ccccc2)c2ccccc2)cc1
[O][C@@][Branch2][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][#Branch1][C][NH2+1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
3.275691
0.49266
3.844
0.730681
0.616778
10.715254
0.589407
[ 1, 20 ]
[ 3, 20 ]
[NH3+]C[C@](O)(c1ccccc1)c1ccc(F)cc1
O[C@@H](C[NH2+]Cc1cccc(C(F)(F)F)c1)c1ccccc1
Cc1cccc(C(F)(F)F)c1
Fc1ccccc1
10.683176
O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccccc2)nn1
O=C(Cc1ccccc1)NCCOc1ccc(-c2ccccc2)nn1
[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N]
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N]
1.966671
0.866665
3.0204
0.629808
0.664781
10.683176
0.585397
[ 1, 17 ]
[ 1, 17 ]
11.028542
COc1cc2c(cc1OC)[C@H](NC(=O)NCCc1ccccc1)CC2
O=C(NCCc1ccccc1)N[C@@H]1CCc2ccccc21
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
[O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
2.414299
0.738772
3.233
0.655847
0.848654
11.028542
0.628568
[ 10, 16 ]
[ 10, 15 ]
9.831215
CN(C)c1cccc(C(=O)N2CCC[C@@]3(CCC(=O)N(CC[NH+](C)C)C3)C2)c1
O=C1CC[C@@]2(CCCN(C(=O)c3ccccc3)C2)CN1
[C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring1][N][C][Ring1][P][=C][Ring2][Ring1][=Branch2]
[O][=C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][N][Ring2][Ring1][Ring1]
4.126881
0.249463
0.7419
0.35074
0.810907
9.831215
0.478902
[ -1, -1 ]
[ 9, 19 ]
C[NH+](C)CCN1C[C@]2(CCCNC2)CCC1=O
CN(C)c1cccc(C(=O)N2CCC[C@@]3(CCC(=O)NC3)C2)c1
CN(C)c1cccc(C=O)c1
CC[NH+](C)C
7.151833
C=CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
c1ccccc1
[C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
1.913382
0.881891
1.9023
0.492865
0.462319
7.151833
0.143979
[ -1, -1 ]
[ 5, 10 ]
Nc1ccc([N+](=O)[O-])cc1
C=CCNC(=O)Nc1ccccc1
C=CCNC=O
O=[NH+][O-]
8.503218
Cn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+]1CCOCC1
S=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1CCC[NH+]1CCOCC1
[C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=S][N][Ring1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
[S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][S][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1]
4.717425
0.080736
0.6978
0.345339
0.715969
8.503218
0.312902
[ 5, 7 ]
[ 5, 17 ]
S=C1N[C@H](c2ccccn2)CN1CCC[NH+]1CCOCC1
Cn1cccc1[C@H]1NC(=S)N[C@@H]1c1ccccn1
Cn1cccc1
CCC[NH+]1CCOCC1
7.786623
CC(C)c1cc(C(=O)NC2(C(N)=O)CCCC2)nc(N)n1
O=C(NC1CCCC1)c1ccncn1
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][=N][C][Branch1][C][N][=N][Ring2][Ring1][C]
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1]
2.745041
0.644274
0.7101
0.346846
0.753244
7.786623
0.223328
[ -1, -1 ]
[ 5, 9 ]
8.548577
COc1ccc2c(c1)[C@@H](NC(=O)C1CCCC1)CC(C)(C)O2
O=C(N[C@H]1CCOc2ccccc21)C1CCCC1
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][P]
[O][=C][Branch1][S][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1]
2.693154
0.659099
3.6038
0.701262
0.927746
8.548577
0.318572
[ -1, -1 ]
[ 8, 11 ]
NC(=O)C1CCCC1
COc1ccc2c(c1)[C@@H](NC=O)CC(C)(C)O2
COc1ccc2c(c1)CCC(C)(C)O2
C1CCCC1
6.737206
COc1ccc(CNC(=O)C2CCN(c3cc(C)nc4ncnn34)CC2)c(OC)c1
O=C(NCc1ccccc1)C1CCN(c2ccnc3ncnn23)CC1
[C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][C][Ring1][S][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C]
2.456801
0.726628
1.98272
0.502714
0.664045
6.737206
0.092151
[ 5, 13 ]
[ 5, 13 ]
CNC(=O)C1CCN(c2cc(C)nc3ncnn23)CC1
COc1ccc(CNC(=O)C2CCNCC2)c(OC)c1
COc1cccc(OC)c1
Cc1ccn2ncnc2n1
10.609394
Cc1ccc(NC(=O)N2CCC(C(N)=O)CC2)cc1
O=C(Nc1ccccc1)N1CCCCC1
[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
1.723924
0.936022
1.72422
0.471054
0.850217
10.609394
0.576174
[ -1, -1 ]
[ 5, 11 ]
7.197953
CC(C)Oc1ccc(C(=O)NCc2cn(-c3cccs3)nn2)cn1
O=C(NCc1cn(-c2cccs2)nn1)c1cccnc1
[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1]
2.651439
0.671017
2.441
0.558844
0.74326
7.197953
0.149744
[ -1, -1 ]
[ 7, 14 ]
O=CNCc1cn(-c2cccs2)nn1
CC(C)Oc1ccc(C(=O)NCc2c[nH]nn2)cn1
CC(C)Oc1ccccn1
c1ccsc1
9.265715
O=C([O-])c1ccccc1/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O
O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccccc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O]
[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]
2.530689
0.705517
2.595
0.577705
0.623467
9.265715
0.408214
[ 8, 14 ]
[ 8, 14 ]
C=C1SC(=S)N(c2ccc(F)cc2)C1=O
O=C1NC(=S)S/C1=C\c1ccccc1C(=O)[O-]
O=C([O-])c1ccccc1
Fc1ccccc1
9.319622
C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1ccccc1Br
O=C(NCc1ccccc1)[C@H]1CCCN(C(=O)c2cccs2)C1
[C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N]
2.825349
0.621329
4.2402
0.779207
0.803101
9.319622
0.414953
[ 1, 9 ]
[ 1, 9 ]
NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1
C[C@H](NC(=O)[C@H]1CCCNC1)c1ccccc1Br
CCc1ccccc1Br
O=Cc1cccs1
6.84583
COC(=O)c1ccc(C[NH+]2CCN(CCN3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)CC2)cc1
O=C1[C@@H]2[C@H](C(=O)N1CCN1CC[NH+](Cc3ccccc3)CC1)[C@@H]1C=C[C@H]2C1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][NH1+1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][Branch1][C][Ring1][=Branch1][=O][C@@H1][C][=C][C@H1][Ring1][Branch2][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O]
[O][=C][C@@H1][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C@@H1][C][=C][C@H1][Ring2][Ring1][Branch2][C][Ring1][Branch1]
5.121242
0
-0.0192
0.257522
0.394956
6.84583
0.105729
[ 8, 14 ]
[ 8, 14 ]
O=C1[C@@H]2[C@H](C(=O)N1CCN1CC[NH2+]CC1)[C@@H]1C=C[C@H]2C1
CCN1CC[NH+](Cc2ccc(C(=O)OC)cc2)CC1
COC(=O)c1ccc(C)cc1
O=C1NC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
10.297291
C[N@H+](Cc1ccco1)[C@H]1CCC[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21
O=S(=O)(c1ccccc1)N1C[C@H]2CCC[C@H]([NH2+]Cc3ccco3)[C@@H]2C1
[C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][C][C@@H1][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=C][Ring2][Ring1][C]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C@H1][Branch1][#Branch2][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring1][=N][C][Ring1][S]
4.250869
0.214038
1.7837
0.478339
0.866819
10.297291
0.537161
[ 7, 14 ]
[ 7, 14 ]
O=S(=O)(c1ccccc1)N1C[C@H]2CCCC[C@@H]2C1
C[N@H+](Cc1ccco1)[C@H]1CCC[C@@H]2CNC[C@H]21
C[NH2+]Cc1ccco1
O=[SH](=O)c1ccccc1
8.195753
COc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-n2cccc2)c1
O=C(CSc1nnc(-c2ccccc2)n1-n1cccc1)Nc1ccccc1
[C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][Ring2][Ring1][C][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][=N]
[O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][C][=C][C][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.476671
0.720951
4.75922
0.842776
0.408253
8.195753
0.274469
[ 6, 15 ]
[ 6, 12 ]
Cc1c(Cl)cccc1NC(=O)CSc1nncn1-n1cccc1
COc1cccc(-c2nnc(SC)n2-n2cccc2)c1
COc1ccccc1
Cc1c(Cl)cccc1NC=O
6.937856
O=C([O-])CCOc1ccc2c(c1)OCO2
c1ccc2c(c1)OCO2
[O][=C][Branch1][C][O-1][C][C][O][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]
2.49789
0.714889
-0.0659
0.251802
0.694133
6.937856
0.117232
[ -1, -1 ]
[ 2, 5 ]
CCOc1ccc2c(c1)OCO2
O=C([O-])CCO
O=C[O-]
c1ccc2c(c1)OCO2
6.62199
CCCOc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c(C)n1
O=C(Nc1cccnc1)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][Cl][C][C][O][C][C][Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N]
2.552261
0.699354
4.51912
0.813369
0.789886
6.62199
0.077749
[ 7, 11 ]
[ 7, 11 ]
NC(=O)C1(c2ccccc2Cl)CCOCC1
CCCOc1ccc(NC(=O)C2CCOCC2)c(C)n1
CCCOc1cccc(C)n1
Clc1ccccc1
8.090358
CNC(=O)[C@]12CCOC[C@H]1CN(c1cc(Cl)ccc1C#N)C2
c1ccc(N2CC3CCOC[C@H]3C2)cc1
[C][N][C][=Branch1][C][=O][C@][C][C][O][C][C@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N][C][Ring2][Ring1][C]
[C][=C][C][=C][Branch1][=C][N][C][C][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring1][#C]
3.779203
0.348799
1.80058
0.480406
0.902477
8.090358
0.261295
[ -1, -1 ]
[ 3, 11 ]
N#Cc1ccc(Cl)cc1N1C[C@@H]2CCOC[C@H]2C1
CNC(=O)[C@]12CCOC[C@H]1CNC2
CNC=O
N#Cc1ccc(Cl)cc1
9.031145
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3cc(C)ccc3C)CC2)c1C
O=C(CCc1cc[nH]c1)N1CCN(c2ccccc2)CC1
[C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][C][=Ring2][Ring1][Branch2][C]
[O][=C][Branch1][#Branch2][C][C][C][C][=C][NH1][C][=Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
2.322244
0.765073
3.70648
0.713838
0.736259
9.031145
0.378893
[ 9, 17 ]
[ 9, 17 ]
CCC(=O)N1CCN(c2cc(C)ccc2C)CC1
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCNCC2)c1C
CCOC(=O)c1[nH]c(C)cc1C
Cc1ccc(C)cc1
10.834883
Clc1ccc(OCC[C@H]2CCCC[NH2+]2)c(Cc2ccccc2)c1
c1ccc(Cc2ccccc2OCC[C@H]2CCCC[NH2+]2)cc1
[Cl][C][=C][C][=C][Branch1][N][O][C][C][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@H1][C][C][C][C][NH2+1][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
3.363834
0.467476
3.8156
0.727203
0.855811
10.834883
0.60436
[ 4, 14 ]
[ 7, 14 ]
CCOc1ccc(Cl)cc1Cc1ccccc1
Clc1ccc(OCC[C@H]2CCCC[NH2+]2)cc1
C1CC[NH2+]CC1
Cc1ccccc1
9.295508
O=C(c1cccnc1)N1CC[C@]2(COCc3cnc(-c4ccccc4)nc32)C1
O=C(c1cccnc1)N1CC[C@]2(COCc3cnc(-c4ccccc4)nc32)C1
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@][Branch2][Ring1][Branch2][C][O][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][Ring1][S][C][Ring2][Ring1][Ring2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@][Branch2][Ring1][Branch2][C][O][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][Ring1][S][C][Ring2][Ring1][Ring2]
3.589274
0.403065
2.8527
0.609268
0.691923
9.295508
0.411939
[ 7, 18 ]
[ 7, 18 ]
c1ccc(-c2ncc3c(n2)[C@@]2(CCNC2)COC3)cc1
O=C(c1cccnc1)N1CC[C@]2(COCc3cncnc32)C1
O=Cc1cccnc1
c1ccccc1
11.405907
O=C([O-])c1ccc(C[C@@H]2CC[N@@H+](Cc3ccc(-c4cc[nH]n4)o3)C2)cc1
c1ccc(C[C@@H]2CC[N@@H+](Cc3ccc(-c4cc[nH]n4)o3)C2)cc1
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=N][C][C@@H1][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
[C][=C][C][=C][Branch2][Ring1][=N][C][C@@H1][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
4.780412
0.062739
0.6807
0.343245
0.683806
11.405907
0.675738
[ 7, 12 ]
[ 6, 11 ]
C[C@@H]1CC[N@@H+](Cc2ccc(-c3cc[nH]n3)o2)C1
O=C([O-])c1ccc(C[C@@H]2CC[NH2+]C2)cc1
O=C([O-])c1ccccc1
Cc1ccc(-c2cc[nH]n2)o1
7.670522
CC(C)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1
[C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
2.450124
0.728536
4.8656
0.855805
0.662094
7.670522
0.208815
[ 5, 17 ]
[ 10, 17 ]
O=C[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
CC(C)CCOc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1
CC(C)CCOc1ccc(N)cc1
Brc1ccccc1
7.98944
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(NC(C)=O)c1
O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1
[C][C][O][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.178118
0.806252
3.5313
0.692382
0.670027
7.98944
0.24868
[ 5, 18 ]
[ 5, 18 ]
CCOc1ccc(OCC)c(NC(=O)c2cccc(NC(C)=O)c2)c1
CCOc1cc(N2CCOCC2)c(OCC)cc1N
C1COCCN1
CC(=O)Nc1cccc(C=O)c1
7.437918
O=C(CCCc1cccs1)N1CCN(c2nnnn2-c2ccccc2)CC1
O=C(CCCc1cccs1)N1CCN(c2nnnn2-c2ccccc2)CC1
[O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P]
[O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P]
2.292146
0.773673
2.3953
0.553246
0.654873
7.437918
0.17974
[ 3, 13 ]
[ 1, 13 ]
O=CN1CCN(c2nnnn2-c2ccccc2)CC1
O=C(CCCc1cccs1)N1CCNCC1
CCCc1cccs1
c1ccc(-n2cnnn2)cc1
7.0885
CCCCCC1=NN2C(=[NH2+])/C(=C/c3cccn3-c3ccc(OC)cc3)C(=O)[NH+]=C2S1
[NH2+]=C1/C(=C/c2cccn2-c2ccccc2)C(=O)[NH+]=C2SC=NN12
[C][C][C][C][C][C][=N][N][C][=Branch1][C][=NH2+1][/C][=Branch2][Ring1][Branch1][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1+1][=C][Ring2][Ring1][=Branch1][S][Ring2][Ring1][=Branch2]
[NH2+1][=C][/C][=Branch1][P][=C][/C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1+1][=C][S][C][=N][N][Ring2][Ring1][=Branch1][Ring1][Branch1]
3.740234
0.359933
0.9463
0.375775
0.512836
7.0885
0.136062
[ 10, 16 ]
[ 4, 10 ]
COc1ccc(-n2cccc2/C=C2/C(=[NH2+])N3N=CSC3=[NH+]C2=O)cc1
CCCCCC1=NN2C(=[NH2+])CC(=O)[NH+]=C2S1
CCCCC
COc1ccc(-n2cccc2C)cc1
10.869083
O=C(NCCO)[C@H]1C[NH2+]C[C@H](COc2ccc3c(c2)CCC3)C1
c1cc2c(cc1OC[C@@H]1CCC[NH2+]C1)CCC2
[O][=C][Branch1][Branch1][N][C][C][O][C@H1][C][NH2+1][C][C@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring1][P]
[C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][C][C][Ring1][#C]
3.871282
0.322491
-0.1379
0.242984
0.683238
10.869083
0.608635
[ 5, 12 ]
[ 5, 10 ]
c1cc2c(cc1OC[C@@H]1CCC[NH2+]C1)CCC2
O=C(NCCO)[C@@H]1CCC[NH2+]C1
O=CNCCO
COc1ccc2c(c1)CCC2
7.457071
CN(C(=O)CCc1nc(Cc2ccccc2)no1)C1C2CC3CC(C2)CC1C3
O=C(CCc1nc(Cc2ccccc2)no1)NC1C2CC3CC(C2)CC1C3
[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1]
[O][=C][Branch2][Ring1][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1]
3.71337
0.367608
3.8761
0.734613
0.764271
7.457071
0.182134
[ 9, 17 ]
[ 8, 17 ]
CN(C(=O)CCc1ncno1)C1C2CC3CC(C2)CC1C3
CNC(=O)CCc1nc(Cc2ccccc2)no1
Cc1ccccc1
C1C2CC3CC1CC(C2)C3
7.243686
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O)C2
O=S(=O)(C[C@]12CC[C@H](CC1)C2)N(C1CCCCC1)C1CCCCC1
[C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch2][Ring1][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring2][Ring1][Branch2]
[O][=S][=Branch1][C][=O][Branch1][#C][C][C@][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
4.505416
0.14131
4.4708
0.807451
0.74443
7.243686
0.155461
[ 6, 11 ]
[ 6, 10 ]
CS(=O)(=O)N(C1CCCCC1)C1CCCCC1
CC1(C)[C@H]2CC[C@]1(C[SH](=O)=O)[C@H](O)C2
CC1(C)[C@H]2CC[C@@H]1[C@H](O)C2
C1CCC(NC2CCCCC2)CC1
7.837474
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc(F)cc1C)(C3)C2
O=C(Nc1ccccc1)C12CC3C[C@H](C1)C[C@@H](C3)C2
[C][C][=Branch1][C][=O][N][C][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2]
4.622079
0.107978
3.54772
0.694393
0.88092
7.837474
0.229684
[ -1, -1 ]
[ 3, 11 ]
9.241861
CC(C)C[N@H+]1CC[C@@H](CNC(=O)c2ccc(N[C@H]3CC[C@H](O)CC3)nc2)C1
O=C(NC[C@@H]1CC[NH2+]C1)c1ccc(NC2CCCCC2)nc1
[C][C][Branch1][C][C][C][N@H1+1][C][C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][N][=C][Ring1][=C][C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][#Branch2][N][C][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][=N]
4.160338
0.239903
1.0876
0.393081
0.575268
9.241861
0.405233
[ 7, 15 ]
[ 7, 15 ]
CNC(=O)c1ccc(N[C@H]2CC[C@H](O)CC2)nc1
CC(C)C[N@H+]1CC[C@@H](CNC(=O)c2cccnc2)C1
CC(C)C[NH+]1CCCC1
N[C@H]1CC[C@H](O)CC1
8.391109
C[C@@H](O)[C@H]1CN(c2nc3c(c(C#N)c2C#N)CCCCCC3)CCO1
c1cc2c(nc1N1CCOCC1)CCCCCC2
[C][C@@H1][Branch1][C][O][C@H1][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][Branch1][O][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][#N][C][C][C][C][C][C][Ring1][=C][C][C][O][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch1][=N][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][S]
3.705674
0.369808
2.06996
0.513399
0.885697
8.391109
0.298889
[ -1, -1 ]
[ 2, 5 ]
9.518106
C=C(C)COc1ccc([C@H](CC(=O)OC)C2=C([O-])C(=O)c3ccccc3C2=O)cc1
O=C1C=C(Cc2ccccc2)C(=O)c2ccccc21
[C][=C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch2]
[O][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
3.24711
0.500826
2.9818
0.62508
0.51939
9.518106
0.439763
[ 8, 14 ]
[ 8, 14 ]
COC(=O)CCC1=C([O-])C(=O)c2ccccc2C1=O
C=C(C)COc1ccc(CCC(=O)OC)cc1
C=C(C)COc1ccccc1
O=C1C=C([O-])C(=O)c2ccccc21
6.340804
CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)c1
O=C(CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.047302
0.843628
3.58412
0.698851
0.56705
6.340804
0.042601
[ 8, 14 ]
[ 8, 17 ]
CN(CC(N)=O)S(=O)(=O)c1ccc2ccccc2c1
CCOC(=O)c1ccc(NC(=O)CN(C)[SH](=O)=O)c(C)c1
CCOC(=O)c1cccc(C)c1
c1ccc2ccccc2c1
6.884394
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1
[C][C@H1][Branch2][Ring2][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][#C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.502075
0.713693
3.80968
0.726478
0.51641
6.884394
0.110549
[ 2, 11 ]
[ 2, 10 ]
N#CCc1ccc(NC(=O)COc2ccc([SH](=O)=O)cc2)cc1
C[C@H](NS(=O)(=O)c1ccc(O)cc1)c1ccccc1
C[C@H](N)c1ccccc1
CC(=O)Nc1ccc(CC#N)cc1
7.30619
CCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
O=C1CN(C(=S)NC(=O)c2ccccc2)CCN1
[C][C][C][O][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N]
[O][=C][C][N][Branch2][Ring1][C][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][P]
3.000457
0.571298
0.8708
0.366528
0.436924
7.30619
0.163274
[ 6, 18 ]
[ 6, 18 ]
COc1cc(C(=O)NC(=S)N2CCNC(=O)C2)cc(OC)c1OC
CCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC=O
CCCOC(C)=O
COc1cccc(OC)c1OC
7.958069
CCn1ccc(C(=O)N2CCC(CC(=O)NCC3CC3)CC2)n1
O=C(CC1CCN(C(=O)c2cc[nH]n2)CC1)NCC1CC1
[C][C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1]
[O][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][N][C][C][C][C][Ring1][Ring1]
2.324185
0.764518
1.6715
0.464597
0.867421
7.958069
0.244759
[ 5, 12 ]
[ 5, 11 ]
O=CN1CCC(CC(=O)NCC2CC2)CC1
CCn1ccc(C(=O)N2CCCCC2)n1
CCn1cccn1
CC(=O)NCC1CC1
7.694758
CC(=O)N(C)[C@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1
C1CCNC1
[C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][Branch1][C][C][C][C][Ring1][N]
[C][C][C][N][C][Ring1][Branch1]
3.885105
0.318541
-0.6679
0.17807
0.713098
7.694758
0.211845
[ -1, -1 ]
[ 4, 10 ]
10.02164
CSc1ccccc1C(=O)[C@H]1CCC[N@@H+](Cc2cccc(C(C)=O)c2)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][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Ring1][S]
[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]
3.956195
0.29823
3.2889
0.662693
0.628105
10.02164
0.502705
[ 9, 15 ]
[ 9, 15 ]
9.903137
COc1cc([C@H]2/C(=C(\[O-])c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)C1=Cc1ccccc1
[C][O][C][=C][C][Branch2][Ring2][Branch1][C@H1][/C][=Branch1][=N][=C][Branch1][C][\O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][N][O]
[O][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.007664
0.569239
2.22
0.531776
0.389437
9.903137
0.487892
[ 4, 6 ]
[ 4, 6 ]
O=C1C(=O)N(Cc2cccnc2)C/C1=C(\[O-])c1ccccc1
COc1cc([C@H]2CC(=O)C(=O)N2Cc2cccnc2)ccc1O
COc1ccccc1O
[O-]Cc1ccccc1
8.979552
c1ccc(CO[C@H]2COC3(CC[NH+](CC4CC4)CC3)C2)cc1
c1ccc(CO[C@H]2COC3(CC[NH+](CC4CC4)CC3)C2)cc1
[C][=C][C][=C][Branch2][Ring1][O][C][O][C@H1][C][O][C][Branch1][S][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]
[C][=C][C][=C][Branch2][Ring1][O][C][O][C@H1][C][O][C][Branch1][S][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]
4.57115
0.122528
1.8196
0.482736
0.896473
8.979552
0.372444
[ -1, -1 ]
[ 5, 12 ]
C1COC2(C1)CC[NH+](CC1CC1)CC2
c1ccc(CO[C@H]2COC3(CC[NH2+]CC3)C2)cc1
OCc1ccccc1
CC1CC1
7.676136
CC([NH2+]C[C@@H]1CCCO1)=C1C(=O)N(C)C(=O)N(C)C1=O
O=C1NC(=O)C(=C[NH2+]C[C@@H]2CCCO2)C(=O)N1
[C][C][Branch1][#Branch2][NH2+1][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O]
[O][=C][N][C][=Branch1][C][=O][C][=Branch1][O][=C][NH2+1][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][S]
3.990403
0.288456
-0.9468
0.143911
0.534376
7.676136
0.209517
[ -1, -1 ]
[ 2, 8 ]
CC([NH3+])=C1C(=O)N(C)C(=O)N(C)C1=O
CC[NH2+]C[C@@H]1CCCO1
C[C@@H]1CCCO1
CN1C(=O)CC(=O)N(C)C1=O
6.775183
O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1I
O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
[O][=C][Branch2][Ring1][=C][N][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][C][=C][C][=C][C][=C][Ring1][=Branch1][I]
[O][=C][Branch2][Ring1][=C][N][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][C][=C][C][=C][C][=C][Ring1][=Branch1]
1.903343
0.884759
4.3441
0.791933
0.459614
6.775183
0.096898
[ 6, 19 ]
[ 1, 6 ]
Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
O=C(Nc1ccccc1)c1ccccc1I
O=Cc1ccccc1I
O=C1NC(=O)c2ccccc21
11.29459
C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@H](C)c1ccccc1
O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)NCc1ccccc1
[C][C@H1][Branch2][Ring1][#C][S][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][=N][C][S][C][=N][N][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.858238
0.326218
3.3332
0.668119
0.49803
11.29459
0.661824
[ 6, 21 ]
[ 6, 21 ]
C[C@H](Sc1nncn1-c1ccc(F)cc1)C(=O)N[C@H](C)c1ccccc1
CCSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1
C[NH+]1CCCCC1
C[C@@H](NC=O)c1ccccc1
7.435621
Cn1c(CO)nnc1[C@H]1C[C@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)C1
O=S(=O)(N[C@H]1C[C@H](c2nnc[nH]2)C1)c1ccccc1
[C][N][C][Branch1][Ring1][C][O][=N][N][=C][Ring1][#Branch1][C@H1][C][C@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S]
[O][=S][=Branch1][C][=O][Branch1][P][N][C@H1][C][C@H1][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.615498
0.681286
1.3244
0.422084
0.822359
7.435621
0.179453
[ 7, 14 ]
[ 7, 14 ]
O=S(=O)(NC1CCC1)c1ccc(F)c(Cl)c1
Cn1c(CO)nnc1[C@H]1C[C@H](N[SH](=O)=O)C1
Cn1cnnc1CO
Fc1ccccc1Cl
7.321634
CC(C)c1ncc(C(=O)N2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)cn1
O=C1CCC2(CCN(C(=O)c3cncnc3)CC2)N1
[C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][=N][Ring2][Ring1][#Branch1]
[O][=C][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][N][Ring2][Ring1][C]
4.084671
0.261523
-0.197
0.235745
0.739951
7.321634
0.165204
[ -1, -1 ]
[ 8, 15 ]
CN1C(=O)C[C@@H](C(=O)[O-])C12CCNCC2
CC(C)c1ncc(C(=O)N2CCC3(CCC(=O)N3C)CC2)cn1
CC(C)c1ncc(C=O)cn1
O=C[O-]
7.470199
O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCOCCO
c1ccccc1
[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][C][C][O][C][C][O]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.939919
0.588595
-0.7127
0.172583
0.33932
7.470199
0.183775
[ -1, -1 ]
[ 5, 10 ]
7.259106
Cc1cc(C)c2cccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)c2n1
O=C(NC(=S)Nc1cccc2cccnc12)c1ccccc1
[C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.185607
0.804112
3.88664
0.735904
0.406461
7.259106
0.157388
[ 9, 15 ]
[ 9, 19 ]
NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
Cc1cc(C)c2cccc(NC(=S)NC(=O)c3ccccc3)c2n1
Cc1cc(C)c2ccccc2n1
O=[NH+][O-]
6.751175
O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
[O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P]
[O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P]
2.470468
0.722723
5.2847
0.907136
0.481935
6.751175
0.093897
[ 3, 16 ]
[ 2, 16 ]
NC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
O=C(N[C@@H](c1ccccc1)C1CC1)c1ccccc1
c1ccc(CC2CC2)cc1
c1ccc(-c2nnco2)cc1
7.244076
COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][Cl]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.438278
0.73192
2.6707
0.586977
0.659983
7.244076
0.155509
[ 8, 13 ]
[ 5, 13 ]
O=CCOc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl
COC[C@@H](C)NC(=O)COc1ccccc1Cl
COC[C@@H](C)N
O=[SH](=O)Nc1ccccc1
9.68822
CCc1ccc(NC(=O)[C@@H](C#N)Cc2ccc(OC)cc2OC)cc1
O=C(CCc1ccccc1)Nc1ccccc1
[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][#Branch1]
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.532053
0.705128
3.58718
0.699226
0.837327
9.68822
0.461027
[ 6, 12 ]
[ 6, 12 ]
COc1ccc(C[C@H](C#N)C=O)c(OC)c1
CCc1ccc(NC(=O)[C@H](C)C#N)cc1
CCc1ccc(N)cc1
COc1cccc(OC)c1
7.991226
N#CC1(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC1
[N][#C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Ring1]
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][Ring1][Ring1]
1.956648
0.869529
3.72118
0.715638
0.926637
7.991226
0.248903
[ 4, 9 ]
[ 2, 9 ]
O=CNc1ccc(Oc2ccccc2)cc1
N#CC1(C(=O)Nc2ccccc2)CC1
N#CC1CC1
Oc1ccccc1
7.523689
CC[C@H](C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]
c1ccccc1
[C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1]
[C][=C][C][=C][C][=C][Ring1][=Branch1]
2.835246
0.618501
1.0519
0.388709
0.841189
7.523689
0.190461
[ -1, -1 ]
[ 5, 16 ]
COc1cc(N)c(C(=O)[O-])cc1OC
CC[C@H](C)C(=O)Nc1ccc(OC)c(OC)c1
CC[C@H](C)C=O
O=C[O-]
9.159796
O=C(NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCCCC1
O=C(NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCCCC1
[O][=C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][C][C][C][C][C][C][Ring1][=Branch1]
[O][=C][Branch2][Ring1][=C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][C][C][C][C][C][C][Ring1][=Branch1]
2.086663
0.832382
3.469
0.684752
0.887277
9.159796
0.394975
[ 2, 8 ]
[ 1, 8 ]
NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1
O=CN1CCC(NC(=O)C2CCCCC2)CC1
O=CC1CCCCC1
c1ccc2[nH]ccc2c1
6.338747
COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(Cl)cc1
C1=C[C@H](c2ccccc2)n2nnnc2N1
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
[C][=C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][#C]
3.07405
0.550271
1.7884
0.478914
0.851854
6.338747
0.042343
[ -1, -1 ]
[ 3, 13 ]
CC1=C[C@H](c2ccc(Cl)cc2)n2nnnc2N1
COC(=O)C1=C(C)Nc2nnnn2C1
COC=O
Clc1ccccc1
10.010787
CCCc1nc(Nc2nc3ccccc3s2)ncc1C(=O)OCC
c1cnc(Nc2nc3ccccc3s2)nc1
[C][C][C][C][=N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][=C][Ring1][S][C][=Branch1][C][=O][O][C][C]
[C][=C][N][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=C][Ring1][S]
2.292813
0.773482
3.9591
0.744778
0.683344
10.010787
0.501348
[ -1, -1 ]
[ 5, 18 ]
CCCc1ncncc1C(=O)OCC
CCCc1ccnc(Nc2nc3ccccc3s2)n1
Nc1nc2ccccc2s1
CCOC=O
10.386421
CC(=O)N1CCCCC[C@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1ccccc1Cn1cncn1
O=C(c1ccccc1Cn1cncn1)N1[C@H](Cc2ccccc2)C[C@@H]2NCCCCC[C@@H]21
[C][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][C@@H1][Ring1][Branch2][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1]
[O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][N][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring2][Ring1][C]
3.60467
0.398666
3.9433
0.742843
0.565108
10.386421
0.548303
[ 12, 20 ]
[ 12, 20 ]
6.353409
O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)CC1
O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)CC1
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2]
[O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2]
4.643036
0.10199
4.2228
0.777076
0.512277
6.353409
0.044176
[ 7, 19 ]
[ 2, 19 ]
7.957996
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)C1=O
O=C1NC(=O)/C(=C\c2ccn(-c3ccccc3)c2)N1
[C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][/C][=Branch2][Ring1][O][=C][/C][C][=C][Branch1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O]
[O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][Ring2][Ring1][C]
2.583671
0.69038
3.06144
0.634834
0.44136
7.957996
0.244749
[ 9, 15 ]
[ 9, 15 ]
Cc1cc(C)n(-c2ccc(Br)cc2F)c1C
COC(=O)CN1C(=O)N/C(=C/c2cc(C)[nH]c2C)C1=O
COC(=O)CN1C(=O)CNC1=O
Fc1cccc(Br)c1
9.777069
Nc1c(F)cc(Cl)cc1C(=O)N1CCC(c2ccn[nH]2)CC1
O=C(c1ccccc1)N1CCC(c2ccn[nH]2)CC1
[N][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O]
2.586955
0.689441
2.8042
0.603328
0.834801
9.777069
0.472134
[ -1, -1 ]
[ 8, 14 ]
O=CN1CCC(c2ccn[nH]2)CC1
Nc1c(F)cc(Cl)cc1C(=O)N1CCCCC1
Nc1ccc(Cl)cc1F
c1cn[nH]c1
8.591735
CCCc1nnc(SCC(=O)Nc2cc(C)ccc2C)o1
O=C(CSc1nnco1)Nc1ccccc1
[C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][O][Ring2][Ring1][C]
[O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.0807
0.834086
3.36974
0.672594
0.828712
8.591735
0.323967
[ -1, -1 ]
[ 6, 11 ]
Cc1ccc(C)c(NC(=O)CS)c1
CCCc1nnc(SCC(N)=O)o1
CCCc1nnco1
Cc1ccc(C)cc1
8.751487
CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2ccsc2)C3)n1
O=C(NC[C@H]1Cc2cccc(-c3ccncn3)c2O1)c1ccsc1
[C][S][C][=N][C][=C][C][Branch2][Ring1][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C][=N][Ring2][Ring1][=Branch2]
[O][=C][Branch2][Ring1][#Branch2][N][C][C@H1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C][C][C][=C][S][C][=Ring1][Branch1]
3.192268
0.516495
3.7996
0.725243
0.520435
8.751487
0.343936
[ 6, 17 ]
[ 6, 15 ]
O=C(NC[C@H]1Cc2cc(F)ccc2O1)c1ccsc1
CSc1nccc(-c2cc(F)cc3c2OCC3)n1
CSc1ncccn1
CNC(=O)c1ccsc1
8.412287
O=C(N1CC(Oc2cccnc2)C1)C1(c2ccccc2)CCOCC1
O=C(N1CC(Oc2cccnc2)C1)C1(c2ccccc2)CCOCC1
[O][=C][Branch2][Ring1][C][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N]
[O][=C][Branch2][Ring1][C][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N]
2.45877
0.726066
2.4196
0.556223
0.859061
8.412287
0.301536
[ 1, 13 ]
[ 1, 13 ]
O=CC1(c2ccccc2)CCOCC1
O=C(C1CCOCC1)N1CC(Oc2cccnc2)C1
c1cncc(OC2CNC2)c1
c1ccccc1
9.966118
Cc1ncc(C[N@H+]2CCO[C@@H](c3cccc(Cc4ccccc4)n3)C2)s1
c1ccc(Cc2cccc([C@H]3C[N@@H+](Cc4cncs4)CCO3)n2)cc1
[C][C][=N][C][=C][Branch2][Ring1][P][C][N@H1+1][C][C][O][C@@H1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch2]
[C][=C][C][=C][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@H1][C][N@@H1+1][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][O][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2]
4.200439
0.228446
2.59372
0.577549
0.75445
9.966118
0.495765
[ 4, 16 ]
[ 5, 10 ]
c1ccc(Cc2cccc([C@H]3C[NH2+]CCO3)n2)cc1
Cc1ncc(C[NH+]2CCOCC2)s1
Cc1cnc(C)s1
c1ccc(Cc2ccccn2)cc1
10.359953
CCC(=O)N(Cc1ccccc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1
O=C(NCC[NH+]1CCOCC1)[C@@H](NCc1ccccc1)c1ccccc1
[C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
[O][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
3.564787
0.410061
1.1978
0.406578
0.653056
10.359953
0.544994
[ 4, 12 ]
[ 11, 15 ]
O=C(Cc1ccccc1)NCC[NH+]1CCOCC1
CCC(=O)N(Cc1ccccc1)[C@H](C(N)=O)c1ccccc1
CCC(=O)NCc1ccccc1
CC[NH+]1CCOCC1
6.227317
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2c(C)cccc2C)c(Cl)c1Cl
O=S(=O)(Nc1ccccc1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1][Cl]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.80424
0.62736
2.56404
0.573914
0.721276
6.227317
0.028415
[ 5, 13 ]
[ 5, 13 ]
Cc1cccc(C)c1N(CC(=O)[O-])[SH](=O)=O
COc1ccc(S(=O)(=O)NCC(=O)[O-])c(Cl)c1Cl
COc1cccc(Cl)c1Cl
Cc1cccc(C)c1
8.074265
CC(=O)Nc1ccc(-c2nc3cnccc3o2)c(O)c1
c1ccc(-c2nc3cnccc3o2)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][S]
[C][=C][C][=C][Branch1][=C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]
2.319423
0.765879
2.5538
0.572659
0.745977
8.074265
0.259283
[ -1, -1 ]
[ 3, 7 ]
Oc1ccccc1-c1nc2cnccc2o1
CC(=O)Nc1cccc(O)c1
CC(N)=O
c1cc2ocnc2cn1
11.194551
Cc1[nH]c(C[N@H+]2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)c[nH+]1
c1ccc2c(-c3ccc4c(c3)C[N@@H+](Cc3c[nH+]c[nH]3)CCO4)csc2c1
[C][C][NH1][C][Branch2][Ring2][Ring2][C][N@H1+1][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch1][=C][NH1+1][=Ring2][Ring1][O]
[C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N@@H1+1][Branch1][=Branch2][C][C][=C][NH1+1][=C][NH1][Ring1][Branch1][C][C][O][Ring1][=C][=C][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
4.683439
0.090446
2.70202
0.590813
0.501141
11.194551
0.649319
[ 3, 13 ]
[ 4, 13 ]
Oc1cc(-c2csc3ccccc23)cc2c1OCC[NH2+]C2
Cc1[nH]c(C[N@H+]2CCOc3c(O)cccc3C2)c[nH+]1
Cc1c[nH+]c(C)[nH]1
c1ccc2sccc2c1
9.037393
[NH3+][C@@H]1CC[C@@H](NC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)C1
O=C(NC1CCCC1)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1
[NH3+1][C@@H1][C][C][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][N]
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2]
4.370653
0.179813
0.6007
0.333446
0.668734
9.037393
0.379674
[ 5, 11 ]
[ 4, 12 ]
NC(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1
[NH3+][C@@H]1CC[C@@H](NC(=O)c2ccc(O)cc2)C1
[NH3+]C1CCCC1
c1ccc(C[NH+]2CCCCC2)nc1
7.446033
Cc1cc[n+](CCCS(=O)(=O)[O-])c2ccccc12
c1ccc2[nH+]cccc2c1
[C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1]
[C][=C][C][=C][NH1+1][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
3.007375
0.569322
1.37102
0.427794
0.619385
7.446033
0.180754
[ -1, -1 ]
[ 4, 7 ]
CCCS(=O)(=O)[O-]
CCC[n+]1ccc(C)c2ccccc21
Cc1cc[nH+]c2ccccc12
O=[SH](=O)[O-]
10.595964
Cc1c(CN(C)C(=O)[C@@H](C)[NH+](C)C)[nH]c2ccccc12
c1ccc2[nH]ccc2c1
[C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1]
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
3.701345
0.371044
0.96772
0.378399
0.856724
10.595964
0.574496
[ -1, -1 ]
[ 2, 9 ]
C[C@H](C(=O)N(C)C)[NH+](C)C
CCC(=O)N(C)Cc1[nH]c2ccccc2c1C
Cc1c[nH]c2ccccc12
C[NH2+]C
6.675756
CCC1([NH+]2CCC2)CCN(C(N)=O)CC1
C1C[NH+](C2CCNCC2)C1
[C][C][C][Branch1][#Branch1][NH1+1][C][C][C][Ring1][Ring2][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=N]
[C][C][NH1+1][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2]
4.235532
0.218419
-0.4017
0.210674
0.64268
6.675756
0.084469
[ -1, -1 ]
[ 2, 9 ]
CCC1CCN(C(N)=O)CC1
CCC1([NH+]2CCC2)CCNCC1
C1C[NH2+]C1
NC=O
9.438062
CCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)[C@@H](C)CC
c1ccc(OC[C@@H]2NCCc3sccc32)cc1
[C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][C]
[C][=C][C][=C][Branch1][S][O][C][C@@H1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][P]
3.286901
0.489457
4.39132
0.797716
0.65814
9.438062
0.429758
[ 5, 17 ]
[ 5, 17 ]
CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1
CCNC(=O)N(CC(=O)N1CCc2sccc2C1)[C@@H](C)CC
CCNC(=O)N[C@@H](C)CC
COc1ccc(C)cc1
9.514752
O=S(=O)(c1ccc(F)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccc2nccnc2c1
O=S(=O)(c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1ccc2nccnc2c1
[O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][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][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][=Branch2][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][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
2.995241
0.572788
4.3704
0.795154
0.47416
9.514752
0.439344
[ 9, 19 ]
[ 9, 19 ]
c1csc(C2=NN[C@@H](c3ccc4nccnc4c3)C2)c1
O=S(=O)(c1ccc(F)cc1)N1CCC(c2cccs2)=N1
O=[SH](=O)c1ccc(F)cc1
c1ccc2nccnc2c1
9.014321
C=CCc1cc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)ccc1OC
O=C(NCc1ccccc1)c1ccccc1
[C][=C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][O][C]
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.442944
0.730587
3.9319
0.741447
0.729083
9.014321
0.37679
[ -1, -1 ]
[ 5, 10 ]
COc1ccc([C@@H](C)NC=O)cc1OC
C=CCc1cc(C(=O)NCC)ccc1OC
C=CCc1ccccc1OC
COc1ccccc1OC
6.686894
COc1ccc(OC)c([C@@H]2/C(=C(/[O-])c3ccc(OC)c(F)c3)C(=O)C(=O)N2CC[NH+](C)C)c1
O=C1N[C@H](c2ccccc2)C(=Cc2ccccc2)C1=O
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][N][C@@H1][/C][=Branch2][Ring1][Ring2][=C][Branch1][C][/O-1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][#C]
[O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
3.75443
0.355877
0.22
0.286819
0.345776
6.686894
0.085862
[ 8, 12 ]
[ 8, 10 ]
COc1ccc(/C([O-])=C2\CN(CC[NH+](C)C)C(=O)C2=O)cc1F
COc1ccc(OC)c([C@@H]2CC(=O)C(=O)N2CC[NH+](C)C)c1
COc1ccc(OC)cc1
COc1ccc(C[O-])cc1F
7.217693
C=CCN(Cc1ccon1)S(=O)(=O)c1cccc(C(F)(F)F)c1
O=S(=O)(NCc1ccon1)c1ccccc1
[C][=C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.636658
0.67524
3.0703
0.635919
0.754318
7.217693
0.152212
[ 3, 12 ]
[ 3, 12 ]
C=CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
C=CCN(Cc1ccon1)[SH](=O)=O
Cc1ccon1
FC(F)(F)c1ccccc1
10.836657
COc1ccc(/C=C(\NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1
O=C(N/C(=C\c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1
[C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][Branch1][=C][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2]
[O][=C][Branch2][Ring1][O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
2.170932
0.808305
4.4996
0.810978
0.544251
10.836657
0.604582
[ 5, 8 ]
[ 7, 16 ]
COc1ccc(C=Cc2nc3ccccc3[nH]2)cc1
COc1ccc(/C=C\NC(=O)c2ccccc2)cc1
NC(=O)c1ccccc1
c1ccc2[nH]cnc2c1
11.486269
O=C([O-])c1cnc(C[N@@H+](Cc2ccc3c(c2)OCO3)C2CC2)cn1
c1cnc(C[N@@H+](Cc2ccc3c(c2)OCO3)C2CC2)cn1
[O][=C][Branch1][C][O-1][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Branch1]
[C][=C][N][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Branch1]
4.276818
0.206623
-0.6837
0.176135
0.755917
11.486269
0.685784
[ 6, 9 ]
[ 6, 9 ]
C[N@@H+](Cc1ccc2c(c1)OCO2)C1CC1
C[N@H+](Cc1cnc(C(=O)[O-])cn1)C1CC1
O=C([O-])c1cnccn1
c1ccc2c(c1)OCO2
9.00988
CCOC[C@H]1CC[N@H+](C)C2(C1)CN(C(=O)c1cnccn1)C2
O=C(c1cnccn1)N1CC2(CCCC[NH2+]2)C1
[C][C][O][C][C@H1][C][C][N@H1+1][Branch1][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N]
[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][Branch1][Branch2][C][C][C][C][NH2+1][Ring1][=Branch1][C][Ring1][=Branch2]
4.864556
0.038698
-0.3676
0.21485
0.824679
9.00988
0.376235
[ -1, -1 ]
[ 3, 12 ]
C[N@H+]1CCCCC12CN(C(=O)c1cnccn1)C2
CCOC[C@H]1CC[N@H+](C)C2(CNC2)C1
CCOC
O=Cc1cnccn1
7.632225
CCCCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)cc2)[C@@H]1c1ccccc1F
O=C1N[C@@H](c2ccccc2)C(=Cc2ccccc2)C1=O
[C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][/C][=Branch1][P][=C][Branch1][C][/O-1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@H1][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
[O][=C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
2.895637
0.601247
2.8584
0.609966
0.437651
7.632225
0.204028
[ 9, 20 ]
[ 9, 20 ]
CCCCN1C(=O)C(=O)C[C@@H]1c1ccccc1F
CCCCN1C/C(=C(\[O-])c2ccc(OC)cc2)C(=O)C1=O
COc1ccc(C[O-])cc1
Fc1ccccc1
9.327341
Cc1cc(C[C@@H]2C[N@H+](C3CCN(C(=O)c4ccccc4)CC3)C[C@H]2O)on1
O=C(c1ccccc1)N1CCC([N@@H+]2CC[C@H](Cc3ccno3)C2)CC1
[C][C][C][=C][Branch2][Ring2][Ring2][C][C@@H1][C][N@H1+1][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][C][C@H1][Ring2][Ring1][Ring1][O][O][N][=Ring2][Ring1][#Branch2]
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][N@@H1+1][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][O][C][C][Ring1][P]
4.30769
0.197803
0.70592
0.346334
0.831504
9.327341
0.415918
[ 3, 13 ]
[ 4, 7 ]
O=C(c1ccccc1)N1CCC([N@H+]2CC[C@H](O)C2)CC1
Cc1cc(C[C@@H]2C[NH2+]C[C@H]2O)on1
Cc1cc(C)on1
O=C(c1ccccc1)N1CCCCC1
7.465383
Cc1cccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
O=C(COc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1
[C][C][=C][C][=C][C][Branch2][Ring2][Ring2][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][=C][Ring2][Ring1][=N]
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C]
2.088036
0.83199
4.69522
0.834937
0.45876
7.465383
0.183173
[ 7, 17 ]
[ 9, 17 ]
NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1
Cc1cccc(OCC(=O)NC(=S)Nc2ccccc2)c1
Cc1cccc(OCC=O)c1
c1ccc2ocnc2c1
6.383294
Cc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1
O=C(Nc1ccccc1)c1ccc(NCc2ccccc2)cc1
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N]
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
1.936506
0.875284
4.35262
0.792976
0.654475
6.383294
0.047912
[ 4, 13 ]
[ 7, 20 ]
CS(=O)(=O)N(Cc1ccccc1F)c1ccccc1
Cc1ccc(NC(=O)c2ccc(NCc3ccccc3F)cc2)cc1
Cc1ccc(NC=O)cc1
C[SH](=O)=O