DockingScore
float64 6
12.2
| smiles
stringlengths 23
93
| scaffold_smiles
stringlengths 7
93
| selfies
stringlengths 81
361
| scaffold_selfies
stringlengths 31
343
| sa
float64 1.31
7.01
| norm_sa
float64 0
1
| sol
float64 -2.95
5.28
| norm_sol
float64 0
0.91
| qed
float64 0.17
0.94
| dock
float64 6
12.2
| norm_dock
float64 0
0.78
| split_min
sequencelengths 2
2
| split_std
sequencelengths 2
2
| overlap_p1
stringlengths 0
80
| overlap_p2
stringlengths 0
76
| seperate_p1
stringlengths 0
47
| seperate_p2
stringlengths 0
55
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
9.654757 | CC(C)[C@H](NC(=O)N1C[C@H]2CC=CC[C@H]2C1)c1nnc2ccccn12 | O=C(NCc1nnc2ccccn12)N1C[C@H]2CC=CC[C@H]2C1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] | 3.75034 | 0.357046 | 3.034 | 0.631474 | 0.874446 | 9.654757 | 0.456845 | [
6,
15
] | [
6,
15
] | CC(C)[C@H](NC=O)c1nnc2ccccn12 | CC(C)CNC(=O)N1C[C@H]2CC=CC[C@H]2C1 | C1=CC[C@H]2CNC[C@H]2C1 | c1ccn2cnnc2c1 |
8.496723 | O=C1CCCN1CC(=O)N1CCC[C@@H](n2nnc3cc(F)ccc32)C1 | O=C1CCCN1CC(=O)N1CCC[C@@H](n2nnc3ccccc32)C1 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][N][N][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][S] | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C] | 2.930625 | 0.59125 | 1.3563 | 0.425991 | 0.842006 | 8.496723 | 0.31209 | [
8,
13
] | [
6,
13
] | O=CN1CCC[C@@H](n2nnc3cc(F)ccc32)C1 | O=C(CN1CCCC1=O)N1CCCCC1 | CN1CCCC1=O | Fc1ccc2[nH]nnc2c1 |
6.462982 | COc1cc(CN(c2cn(C)nc2C)S(=O)(=O)c2ccccc2)ccc1OCC(F)(F)F | O=S(=O)(c1ccccc1)N(Cc1ccccc1)c1cn[nH]c1 | [C][O][C][=C][C][Branch2][Ring1][#C][C][N][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | 2.529592 | 0.705831 | 4.07372 | 0.758817 | 0.497305 | 6.462982 | 0.057873 | [
4,
25
] | [
4,
13
] | Cc1nn(C)cc1N(C)S(=O)(=O)c1ccccc1 | COc1cc(CNc2cn(C)nc2C)ccc1OCC(F)(F)F | COc1ccccc1OCC(F)(F)F | O=[SH](=O)c1ccccc1 |
11.530335 | CCOC(=O)c1cc(C(C)C)n(-c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1 | O=C(NCCc1ccccc1)c1ccc(-n2cccn2)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch2] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | 2.275947 | 0.778301 | 4.7983 | 0.847562 | 0.511542 | 11.530335 | 0.691292 | [
11,
15
] | [
11,
18
] | O=C(NCCc1cccc(Cl)c1)c1ccccc1 | CCOC(=O)c1cc(C(C)C)n(-c2ccc(C(N)=O)cc2)n1 | CCOC(=O)c1cc(C(C)C)[nH]n1 | CCc1cccc(Cl)c1 |
9.438986 | O=C(COc1ccc(Br)cc1Cl)NCCCc1nc2ccccc2[nH]1 | O=C(COc1ccccc1)NCCCc1nc2ccccc2[nH]1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 2.088588 | 0.831832 | 4.1066 | 0.762844 | 0.56321 | 9.438986 | 0.429873 | [
3,
15
] | [
3,
15
] | O=C(CO)NCCCc1nc2ccccc2[nH]1 | CCCNC(=O)COc1ccc(Br)cc1Cl | Clc1cccc(Br)c1 | c1ccc2[nH]cnc2c1 |
11.436514 | Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | c1ccc(CC[NH2+][C@@H]2CCCc3c2[nH]c2ccccc32)cc1 | [C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C@H1][Ring1][Branch2][NH2+1][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][NH2+1][C@@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | 4.135646 | 0.246958 | 2.41982 | 0.55625 | 0.37815 | 11.436514 | 0.679564 | [
13,
19
] | [
13,
19
] | [NH3+][C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 | Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C(CO)CO | Cc1ccc2[nH]c3c(c2c1)CCCC3 | O=[N+]([O-])c1ccccc1 |
10.262272 | Cc1cc(NC(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)no1 | O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccon1 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][=N][O][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][N][C][C][=C][O][N][=Ring1][Branch1] | 4.116698 | 0.252372 | 1.99372 | 0.504062 | 0.749042 | 10.262272 | 0.532784 | [
6,
12
] | [
6,
12
] | C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 | Cc1cc(NC(=O)C[NH+]2CCCCC2)no1 | Cc1cc(NC=O)no1 | c1ccc2scnc2c1 |
9.151043 | COc1ccc(C[NH+]2[C@H]3CCC[C@H]2CC(NC(=O)Nc2cccc(C)c2)C3)cc1 | O=C(Nc1ccccc1)NC1C[C@@H]2CCC[C@@H](C1)[NH+]2Cc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1+1][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.533672 | 0.133237 | 3.29372 | 0.663284 | 0.728904 | 9.151043 | 0.39388 | [
5,
18
] | [
6,
14
] | Cc1cccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)[NH2+]3)c1 | COc1ccc(C[NH+]2[C@H]3CCC[C@H]2CCC3)cc1 | COc1ccc(C)cc1 | Cc1cccc(NC(N)=O)c1 |
7.090178 | CCOC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)c(C)c1-c1ccc(OC)c(OC)c1 | c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][Ring1][P] | 2.314497 | 0.767287 | 4.12302 | 0.764855 | 0.463034 | 7.090178 | 0.136272 | [
5,
8
] | [
8,
21
] | ||||
10.865639 | CC(C)C[N@@H+]1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 | c1cc([C@@H]2CCC[NH2+]C2)n[nH]1 | [C][C][Branch1][C][C][C][N@@H1+1][C][C][C][C@@H1][Branch1][#C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][NH1][N][=Ring1][Branch2][C][Ring1][=C] | [C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=N][NH1][Ring1][O] | 4.970417 | 0.008452 | -0.0731 | 0.25092 | 0.700243 | 10.865639 | 0.608205 | [
-1,
-1
] | [
3,
8
] | ||||
10.290792 | CSc1nnc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)s1 | O=C(CSc1nncs1)NCC12CC3CC(CC(C3)C1)C2 | [C][S][C][=N][N][=C][Branch2][Ring1][S][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][S][Ring2][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | 4.286031 | 0.203991 | 4.0732 | 0.758753 | 0.750472 | 10.290792 | 0.536349 | [
6,
12
] | [
6,
12
] | CC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 | CCNC(=O)CSc1nnc(SC)s1 | CSc1nnc(S)s1 | C1C2CC3CC1CC(C2)C3 |
7.640519 | Cc1ccc(-c2noc([C@@H](C)N3CC[NH+]([C@@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1 | O=C(C[NH+]1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Branch1][Branch1][C][=N][O][C][Branch2][Ring2][#Branch2][C@@H1][Branch1][C][C][N][C][C][NH1+1][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][C] | [O][=C][Branch2][Ring1][S][C][NH1+1][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.955376 | 0.298464 | 2.93512 | 0.619363 | 0.509493 | 7.640519 | 0.205065 | [
8,
16
] | [
8,
16
] | CCN1CC[NH+]([C@@H](C)C(=O)Nc2ccc(OC(F)F)cc2)CC1 | CC[NH+]1CCN([C@H](C)c2nc(-c3ccc(C)cc3)no2)CC1 | Cc1ccc(-c2ncon2)cc1 | O=CNc1ccc(OC(F)F)cc1 |
9.431781 | Cc1cccc(CNC(=O)CSCc2c(F)cccc2Cl)c1 | O=C(CSCc1ccccc1)NCc1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.949193 | 0.871659 | 4.33712 | 0.791078 | 0.849302 | 9.431781 | 0.428973 | [
6,
12
] | [
5,
12
] | ||||
6.833199 | Cc1ccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C(O)=NC2=S)cc1 | O=C1/C(=C\c2ccc(N3CCOCC3)cc2)C=NC(=S)N1c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][O][=N][C][Ring2][Ring1][Branch1][=S][C][=C][Ring2][Ring1][N] | [O][=C][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][C][=Branch1][C][=S][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.43915 | 0.731672 | 3.50322 | 0.688943 | 0.623183 | 6.833199 | 0.10415 | [
4,
13
] | [
4,
8
] | ||||
6.828581 | COC[C@@H](C)NC(=O)CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 | O=S(=O)(NCc1ccccc1)c1ccccc1 | [C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.543514 | 0.701853 | 2.7505 | 0.596751 | 0.596076 | 6.828581 | 0.103573 | [
5,
16
] | [
9,
16
] | CN(Cc1ccccc1)S(=O)(=O)c1ccccc1 | COC[C@@H](C)NC(=O)CSc1ccc([SH](=O)=O)cc1 | COC[C@@H](C)NC(=O)CS | CNCc1ccccc1 |
8.329325 | CCOC(=O)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1 | O=C(c1ccccc1)N1CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 1.866188 | 0.895375 | 2.71874 | 0.592861 | 0.803798 | 8.329325 | 0.291166 | [
-1,
-1
] | [
4,
10
] | Cc1cc(C)cc(C(=O)N2CCCCC2)c1 | CCOC(=O)C1CCN(C=O)CC1 | CCOC=O | Cc1cccc(C)c1 |
8.79188 | COCCNC(=O)C[NH+]1CCN(C)CC1 | C1C[NH2+]CCN1 | [C][O][C][C][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | [C][C][NH2+1][C][C][N][Ring1][=Branch1] | 3.932939 | 0.304875 | -2.4207 | 0 | 0.502839 | 8.79188 | 0.348985 | [
-1,
-1
] | [
3,
7
] | CN1CC[NH+](CC(N)=O)CC1 | COCCNC(C)=O | CCOC | CN1CC[NH2+]CC1 |
7.307676 | Cc1nc(N(C)C)ncc1C(=O)N(CC1CCC1)C[C@@H]1CCCO1 | O=C(c1cncnc1)N(CC1CCC1)C[C@@H]1CCCO1 | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1] | [O][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C@@H1][C][C][C][O][Ring1][Branch1] | 3.030988 | 0.562575 | 2.27232 | 0.538184 | 0.799701 | 7.307676 | 0.163459 | [
9,
17
] | [
9,
17
] | O=CN(CC1CCC1)C[C@@H]1CCCO1 | Cc1nc(N(C)C)ncc1C(=O)NCC1CCC1 | Cc1ccnc(N(C)C)n1 | C[C@@H]1CCCO1 |
9.496778 | COc1ccc(/C=N/CC[C@]2(O)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 | C(=N/CCC1CC[NH2+]CC1)\c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=N][/C][C][C@][Branch1][C][O][C][C@H1][Branch1][C][C][N@H1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2] | [C][=Branch1][N][=N][/C][C][C][C][C][NH2+1][C][C][Ring1][=Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.659975 | 0.09715 | 1.1783 | 0.40419 | 0.802574 | 9.496778 | 0.437097 | [
-1,
-1
] | [
5,
9
] | C=NCC[C@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C | CC/N=C/c1ccc(OC)cc1 | COc1ccccc1 | C[C@H]1C[N@@H+](C)[C@@H](C)C[C@H]1O |
9.309921 | COc1ccc([C@@H]2CC3=NC(=O)C[C@H](C(=O)Nc4cccc(C)c4)C3=C(O)C2)cc1 | O=C1C[C@H](C(=O)Nc2ccccc2)C2=CC[C@H](c3ccccc3)CC2=N1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][C][C][=N][C][=Branch1][C][=O][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][P][=C][Branch1][C][O][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | [O][=C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch2] | 3.360359 | 0.468469 | 4.31932 | 0.788898 | 0.7944 | 9.309921 | 0.41374 | [
5,
16
] | [
5,
13
] | Cc1cccc(NC(=O)[C@H]2CC(=O)N=C3CCCC(O)=C32)c1 | COc1ccc([C@@H]2CC3=NC(=O)CCC3=C(O)C2)cc1 | COc1ccccc1 | Cc1cccc(NC=O)c1 |
7.351491 | Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(Cl)cc2C)cc1 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][=C] | [O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][C][C][C][C][C][Ring1][Branch1] | 2.433836 | 0.73319 | 4.94414 | 0.865425 | 0.515782 | 7.351491 | 0.168936 | [
4,
13
] | [
7,
8
] | Cc1cc(Cl)ccc1NCC(=O)NCCSC1CCCC1 | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1 | Cc1ccc([SH](=O)=O)cc1 | CC(=O)NCCSC1CCCC1 |
7.264138 | O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1 | O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1 | [O][=C][Branch2][Ring1][#Branch2][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][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][#Branch2][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][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | 1.983111 | 0.861968 | 2.6722 | 0.587161 | 0.817525 | 7.264138 | 0.158017 | [
1,
5
] | [
5,
16
] | O=C(C1CCNCC1)N1CCc2ccccc2C1 | O=CC1CCN(S(=O)(=O)c2ccccc2)CC1 | O=[SH](=O)c1ccccc1 | c1ccc2c(c1)CCNC2 |
8.950466 | COCc1noc(CCNC(=O)[C@H]2CCC(=O)N(C3CCCC3)C2)n1 | O=C(NCCc1ncno1)[C@H]1CCC(=O)N(C2CCCC2)C1 | [C][O][C][C][=N][O][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][C][=N][C][=N][O][Ring1][Branch1][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N] | 2.956939 | 0.583732 | 1.0559 | 0.389199 | 0.789463 | 8.950466 | 0.368808 | [
-1,
-1
] | [
6,
11
] | ||||
9.666329 | O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 | O=S(=O)(c1ccccc1)c1cnn2ccc(-c3ccccc3)nc12 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Ring1][Ring1][S] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][#C][Ring1][N] | 2.361996 | 0.753715 | 4.2479 | 0.78015 | 0.513124 | 9.666329 | 0.458291 | [
8,
19
] | [
8,
19
] | ||||
9.443676 | COc1ccc(-n2cc(C[N@@H+](C)CCN3CCOCC3)c(-c3cccc(F)c3)n2)cc1 | c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCN2CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=C][Branch1][S][C][N@@H1+1][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | [C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][NH2+1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | 3.437399 | 0.446457 | 2.0339 | 0.508983 | 0.599997 | 9.443676 | 0.43046 | [
5,
11
] | [
8,
20
] | COc1ccc(-n2ccc(-c3cccc(F)c3)n2)cc1 | COc1ccc(-n2cc(C[N@@H+](C)CCN3CCOCC3)cn2)cc1 | C[NH+](C)CCN1CCOCC1 | Fc1ccccc1 |
7.414672 | COc1ncnc(C)c1-c1ccc(N2CCOCC2)cc1 | c1ncc(-c2ccc(N3CCOCC3)cc2)cn1 | [C][O][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | [C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][Ring2][Ring1][C] | 2.217588 | 0.794975 | 2.29722 | 0.541234 | 0.865697 | 7.414672 | 0.176834 | [
8,
12
] | [
8,
12
] | c1ccc(N2CCOCC2)cc1 | COc1ncnc(C)c1-c1ccccc1 | COc1cc(C)ncn1 | C1COCCN1 |
8.408591 | COc1ccc(Br)cc1C(=O)CCC(=O)N1c2ccccc2C[C@@H]1C | O=C(CCC(=O)N1CCc2ccccc21)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][C] | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.579723 | 0.691508 | 4.3984 | 0.798583 | 0.697007 | 8.408591 | 0.301074 | [
8,
14
] | [
8,
14
] | C[C@H]1Cc2ccccc2N1C(=O)CCC=O | COc1ccc(Br)cc1C(=O)CCC=O | COc1ccc(Br)cc1 | C[C@H]1Cc2ccccc2N1 |
8.26573 | C[C@H]1Cc2cc(-n3ccnc3-c3c(F)cc(F)cc3F)ccc2O1 | c1ccc(-c2nccn2-c2ccc3c(c2)CCO3)cc1 | [C][C@H1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | 3.014935 | 0.567161 | 4.28 | 0.784082 | 0.701152 | 8.26573 | 0.283216 | [
-1,
-1
] | [
5,
10
] | Fc1cc(F)c(-c2ncc[nH]2)c(F)c1 | C[C@H]1Cc2cc(-n3ccnc3)ccc2O1 | C[C@H]1Cc2ccccc2O1 | Fc1cc(F)cc(F)c1 |
7.10414 | CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)C1CCC(OC)CC1 | O=C(NCc1ccccc1)C1CCCCC1 | [C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | 2.751233 | 0.642505 | 4.2 | 0.774284 | 0.750465 | 7.10414 | 0.138017 | [
2,
15
] | [
2,
15
] | CCCN(CC)C(=O)C1CCC(OC)CC1 | CC[C@@H](c1ccc(OC)cc1)N(C=O)CC | COc1ccccc1 | COC1CCCCC1 |
10.59428 | C=CCN1C(=O)/C(=C\c2c(C)[nH]c3ccc(C)cc23)SC1=S | O=C1NC(=S)S/C1=C/c1c[nH]c2ccccc12 | [C][=C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Branch1][=C][\C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1][S][C][Ring2][Ring1][C][=S] | [O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 2.588825 | 0.688907 | 4.17194 | 0.770847 | 0.521701 | 10.59428 | 0.574285 | [
-1,
-1
] | [
2,
7
] | ||||
9.661469 | C[NH2+][C@H](CC(C)C)C(=O)N1CCC(c2ccnc(O)c2)CC1 | c1cc(C2CCNCC2)ccn1 | [C][NH2+1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=N] | [C][=C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][C][=N][Ring1][N] | 3.82972 | 0.334366 | 1.1011 | 0.394735 | 0.855693 | 9.661469 | 0.457684 | [
6,
12
] | [
6,
12
] | O=CN1CCC(c2ccnc(O)c2)CC1 | C[NH2+][C@H](CC(C)C)C(=O)N1CCCCC1 | C[NH2+]CCC(C)C | Oc1ccccn1 |
6.192956 | COc1ccc(-n2c(N)c(C#N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc32)cc1 | c1ccc(-n2ccc3nc4ccccc4nc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N][=C][Ring1][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | [C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | 2.741205 | 0.64537 | 2.85258 | 0.609253 | 0.394765 | 6.192956 | 0.024119 | [
-1,
-1
] | [
16,
20
] | ||||
11.467032 | Nc1nnc(S[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1 | O=C(NC[C@H]1CCCO1)[C@H](Sc1nncs1)c1ccccc1 | [N][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.092961 | 0.544868 | 2.2489 | 0.535316 | 0.776759 | 11.467032 | 0.683379 | [
4,
15
] | [
5,
8
] | O=C(Cc1ccccc1)NC[C@H]1CCCO1 | Nc1nnc(S[C@@H](C=O)c2ccccc2)s1 | Nc1nnc(S)s1 | NC[C@H]1CCCO1 |
7.51926 | Cn1ncc(C[NH+]2CCC3(CC2)CN(CCOc2ccccc2)C(=O)O3)c1C1CC1 | O=C1OC2(CC[NH+](Cc3cn[nH]c3C3CC3)CC2)CN1CCOc1ccccc1 | [C][N][N][=C][C][Branch2][Ring2][C][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][P][=C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring1] | [O][=C][O][C][Branch2][Ring1][#Branch1][C][C][NH1+1][Branch1][=C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#C][C][N][Ring2][Ring1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.090825 | 0.259764 | 1.7462 | 0.473746 | 0.754168 | 7.51926 | 0.189908 | [
4,
13
] | [
5,
13
] | O=C1OC2(CC[NH2+]CC2)CN1CCOc1ccccc1 | Cn1ncc(C[NH+]2CCC3(CC2)CNC(=O)O3)c1C1CC1 | Cc1cnn(C)c1C1CC1 | CCOc1ccccc1 |
9.84338 | O=C(CCCCCNC(=O)c1cnccn1)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 | O=C(CCCCCNC(=O)c1cnccn1)N[C@H]1CCCc2c1[nH]c1ccccc21 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 3.053811 | 0.556054 | 4.0953 | 0.76146 | 0.459916 | 9.84338 | 0.480423 | [
9,
16
] | [
6,
16
] | CCCCCC(=O)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 | NC(=O)CCCCCNC(=O)c1cnccn1 | NC(=O)c1cnccn1 | Clc1cccc2c3c([nH]c12)CCCC3 |
7.081098 | CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)C[NH+]3CCOCC3)C2)n1 | O=C(C[NH+]1CCOCC1)N1CCC[C@H](c2ncncc2-c2ccccc2)C1 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][N] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][P][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | 3.943859 | 0.301755 | 1.4841 | 0.441644 | 0.756543 | 7.081098 | 0.135137 | [
6,
19
] | [
14,
22
] | O=C(C[NH+]1CCOCC1)N1CCCCC1 | CC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 | CN(C)c1ncc(-c2ccc(Cl)cc2)cn1 | C1COCC[NH2+]1 |
7.900711 | COc1ccc(F)cc1C[S@](=O)Cc1ccc(-n2cccn2)cc1 | O=[S@@](Cc1ccccc1)Cc1ccc(-n2cccn2)cc1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | [O][=S@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | 2.795274 | 0.629922 | 3.4689 | 0.684739 | 0.687688 | 7.900711 | 0.237589 | [
-1,
-1
] | [
9,
16
] | O=[SH]Cc1ccc(-n2cccn2)cc1 | COc1ccc(F)cc1C[S@](=O)Cc1ccccc1 | COc1ccc(F)cc1C | c1cn[nH]c1 |
10.999545 | CCOC(=O)CSC1=[NH+]c2ccccc2C2=[NH+][C@@H](Cc3ccccc3)C(=O)N12 | O=C1[C@H](Cc2ccccc2)[NH+]=C2c3ccccc3[NH+]=CN12 | [C][C][O][C][=Branch1][C][=O][C][S][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring1][=N] | [O][=C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][N][Ring2][Ring1][Ring2][Ring1][#Branch2] | 4.195316 | 0.22991 | -0.6547 | 0.179687 | 0.659927 | 10.999545 | 0.624943 | [
5,
17
] | [
6,
17
] | ||||
9.747543 | c1ccc(C[N@H+]2CCC3(CC[NH+](Cc4nccs4)CC3)C2)nc1 | c1ccc(C[N@H+]2CCC3(CC[NH+](Cc4nccs4)CC3)C2)nc1 | [C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=N][C][N@H1+1][C][C][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | 5.630932 | 0 | 0.192 | 0.283389 | 0.839483 | 9.747543 | 0.468443 | [
3,
11
] | [
4,
11
] | c1csc(C[NH+]2CCC3(CC[NH2+]C3)CC2)n1 | c1ccc(C[N@H+]2CCC3(CC[NH2+]CC3)C2)nc1 | Cc1ccccn1 | Cc1nccs1 |
9.908335 | O=C(Nc1ccccn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O | O=C(Nc1ccccn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | 2.468447 | 0.723301 | 2.9276 | 0.618442 | 0.699608 | 9.908335 | 0.488542 | [
2,
16
] | [
8,
16
] | O=C1c2ccccc2C(=O)N1CCc1ccccc1 | O=C(CCc1ccccc1)Nc1ccccn1 | O=CNc1ccccn1 | O=C1NC(=O)c2ccccc21 |
10.315521 | O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cccc(C(F)(F)F)c2)C(=O)N1Cc1ccccc1 | O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2)C(=O)N1Cc1ccccc1 | [O][=C][C@@H1][C@H1][Branch2][Ring2][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][C@@H1][C@H1][Branch2][Ring1][Branch2][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.271734 | 0.49379 | 4.7521 | 0.841904 | 0.536345 | 10.315521 | 0.53944 | [
5,
12
] | [
12,
25
] | ||||
6.860858 | O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 | S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccc2)N1Cc1ccncc1 | [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][Branch1][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][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | [S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][S][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | 3.86359 | 0.324689 | 2.8035 | 0.603242 | 0.448514 | 6.860858 | 0.107607 | [
6,
23
] | [
11,
13
] | ||||
7.943833 | C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(Br)cn1)C2 | C=C1C[C@H]2CC[C@]1(C(=O)Nc1ccccn1)C2 | [C][=C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C@][Ring1][Branch2][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][#C] | [C][=C][C][C@H1][C][C][C@][Ring1][=Branch1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | 4.194096 | 0.230258 | 4.1651 | 0.770009 | 0.824623 | 7.943833 | 0.242979 | [
-1,
-1
] | [
8,
11
] | O=CNc1ccc(Br)cn1 | C=C1C(C)(C)[C@H]2CC[C@]1(C(N)=O)C2 | C=C1[C@@H]2CC[C@@H](C2)C1(C)C | Brc1cccnc1 |
11.177621 | O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1 | O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1 | [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][N][=C][Ring1][=Branch1] | [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][N][=C][Ring1][=Branch1] | 2.010315 | 0.854196 | 2.2494 | 0.535377 | 0.732249 | 11.177621 | 0.647203 | [
3,
14
] | [
3,
14
] | CCC(=O)NCCc1cccnc1 | CNC(=O)CCc1nc2ccccc2[nH]1 | c1ccc2[nH]cnc2c1 | Cc1cccnc1 |
9.143687 | CCS[C@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)CCC(=O)N3)C1 | O=C1CCc2cc(C(=O)NC3CCCCC3)ccc2N1 | [C][C][S][C@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][Ring2] | [O][=C][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | 3.21288 | 0.510606 | 3.3654 | 0.672063 | 0.888652 | 9.143687 | 0.392961 | [
-1,
-1
] | [
7,
10
] | ||||
6.079465 | O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1 | O=C(N1CCCCC1)C1(c2ccccc2)CCCCC1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] | 1.999433 | 0.857305 | 3.901 | 0.737662 | 0.798554 | 6.079465 | 0.009933 | [
1,
8
] | [
1,
8
] | O=CC1(c2ccccc2)CCCCC1 | O=C(C1CCCCC1)N1CCCCC1 | C1CCNCC1 | c1ccccc1 |
8.922067 | COc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CCCC2)c(C)c1 | O=C(Nc1ccccc1)[C@@H]1CSCN1C(=O)C1CCCC1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | 2.636473 | 0.675293 | 3.03382 | 0.631451 | 0.90855 | 8.922067 | 0.365258 | [
5,
13
] | [
6,
13
] | O=C[C@@H]1CSCN1C(=O)C1CCCC1 | COc1ccc(NC(=O)[C@@H]2CSCN2)c(C)c1 | COc1ccc(N)c(C)c1 | O=CC1CCCC1 |
10.871284 | C[C@@H]1C[C@H]([N@@H+]2CCC[C@H](c3ccn[nH]3)C2)C(=O)O1 | O=C1OCC[C@@H]1[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 | [C][C@@H1][C][C@H1][Branch2][Ring1][C][N@@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][C][=Branch1][C][=O][O][Ring1][P] | [O][=C][O][C][C][C@@H1][Ring1][Branch1][N@@H1+1][C][C][C][C@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | 5.340518 | 0 | -0.124 | 0.244686 | 0.719265 | 10.871284 | 0.60891 | [
-1,
-1
] | [
3,
8
] | c1cc([C@H]2CCC[NH2+]C2)[nH]n1 | C[C@@H]1C[C@H]([NH+]2CCCCC2)C(=O)O1 | C[C@@H]1CCC(=O)O1 | c1cn[nH]c1 |
7.430765 | Cc1cccc(CNC(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)c1 | O=C(NCc1ccccc1)c1cnc(Nc2ccccn2)s1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][=Ring1][=N][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][N] | 2.17621 | 0.806797 | 4.48194 | 0.808815 | 0.692407 | 7.430765 | 0.178846 | [
7,
12
] | [
6,
12
] | Cc1nc(Nc2ccc(Cl)cn2)sc1C(N)=O | Cc1cccc(CNC(=O)c2scnc2C)c1 | Cc1cccc(C)c1 | Nc1ccc(Cl)cn1 |
7.61194 | CCc1nnsc1C(=O)N1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1 | O=C(c1cnns1)N1CCc2ncnc(C(=O)N3CCCC3)c2C1 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][Ring1][N][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][Ring1][P] | 2.881846 | 0.605187 | 1.3667 | 0.427265 | 0.824865 | 7.61194 | 0.201492 | [
6,
18
] | [
8,
18
] | CNc1nc2c(c(C(=O)N3CCCC3)n1)CNCC2 | CCc1nnsc1C(=O)N1CCc2nc(NC)ncc2C1 | CCc1nnsc1C=O | O=CN1CCCC1 |
6.441188 | O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc([N+](=O)[O-])cc1 | O=C(Nc1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.527151 | 0.706528 | 3.4457 | 0.681898 | 0.614066 | 6.441188 | 0.055149 | [
-1,
-1
] | [
2,
15
] | NC(=O)c1ccc([N+](=O)[O-])cc1 | O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccccc1 | [O-]c1c(Br)cccc1Br | O=[NH+][O-] |
9.370959 | O=C(Cn1ccc2ccc(Br)cc21)NCCCn1ccnc1 | O=C(Cn1ccc2ccccc21)NCCCn1ccnc1 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | 2.335174 | 0.761379 | 2.8068 | 0.603646 | 0.686797 | 9.370959 | 0.42137 | [
2,
15
] | [
2,
16
] | CC(=O)NCCCn1ccnc1 | CCCNC(=O)Cn1ccc2ccc(Br)cc21 | Brc1ccc2cc[nH]c2c1 | c1c[nH]cn1 |
8.958958 | Cc1ccc(C[C@H](C(=O)[O-])[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1 | O=C(CCCc1ccccc1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.092831 | 0.544905 | 3.14024 | 0.644486 | 0.861979 | 8.958958 | 0.36987 | [
5,
14
] | [
5,
11
] | Cc1c(Cl)cccc1NC(=O)[C@@H](C)CC(=O)[O-] | CC[C@H](Cc1ccc(C)cc1)C(=O)[O-] | Cc1ccc(C)cc1 | Cc1c(Cl)cccc1NC=O |
7.151896 | Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)cc2)cc1C | O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(C[NH+]2CCOCC2)c1 | [C][C][=C][C][=C][Branch2][Ring2][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][S][C] | [O][=C][Branch2][Ring1][N][N][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][C][=C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | 2.999939 | 0.571446 | 2.77164 | 0.59934 | 0.485278 | 7.151896 | 0.143987 | [
5,
20
] | [
8,
20
] | O=C(Nc1ccccc1)c1cccc(C[NH+]2CCOCC2)c1 | Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1C | Cc1ccc(N[SH](=O)=O)cc1C | C[NH+]1CCOCC1 |
6.175136 | CN1CC[C@@H]2CN(S(=O)(=O)c3cccnc3C(F)(F)F)C[C@@H]2C1=O | O=C1NCC[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@H]12 | [C][N][C][C][C@@H1][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O] | [O][=C][N][C][C][C@@H1][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][Ring1][=C] | 3.569138 | 0.408818 | 1.1992 | 0.40675 | 0.791724 | 6.175136 | 0.021892 | [
-1,
-1
] | [
6,
15
] | O=[SH](=O)c1cccnc1C(F)(F)F | CN1CC[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1=O | CN1CC[C@@H]2CNC[C@@H]2C1=O | FC(F)F |
8.188277 | CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCSc1cccc2ccccc12 | O=C1NC(=S)NC(=O)C1=Cc1ccc(OCCSc2cccc3ccccc23)cc1 | [C][C][O][C][=C][C][Branch1][P][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][Branch2][=O][=C][C][=C][Ring1][S][O][C][C][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | [O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | 2.567122 | 0.695108 | 4.3239 | 0.789459 | 0.165091 | 8.188277 | 0.273535 | [
6,
20
] | [
6,
20
] | CCOc1cc(C)ccc1OCCSc1cccc2ccccc12 | CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC | O=C1CC(=O)NC(=S)N1 | CSc1cccc2ccccc12 |
8.23251 | O=C1NC2(CC[NH+](Cc3ccco3)CC2)C[C@H]1c1cccnc1 | O=C1NC2(CC[NH+](Cc3ccco3)CC2)C[C@H]1c1cccnc1 | [O][=C][N][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=C][N][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | 4.818946 | 0.05173 | 0.8958 | 0.36959 | 0.885031 | 8.23251 | 0.279064 | [
6,
16
] | [
6,
16
] | O=C1NC2(CC[NH2+]CC2)C[C@H]1c1cccnc1 | O=C1CCC2(CC[NH+](Cc3ccco3)CC2)N1 | Cc1ccco1 | c1ccncc1 |
6.924853 | COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)cc1)S(C)(=O)=O | O=C(CNc1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][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][Ring1][=Branch1] | 2.159591 | 0.811546 | 2.7706 | 0.599213 | 0.503624 | 6.924853 | 0.115607 | [
10,
12
] | [
5,
11
] | COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(C)(=O)=O | COc1ccc([N+](=O)[O-])cc1NS(C)(=O)=O | O=[NH+][O-] | CC(=O)Nc1ccc(Br)cc1 |
7.374083 | O=C(Nc1nnc(-c2ccccn2)s1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 | O=C(Nc1nnc(-c2ccccn2)s1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | 2.701158 | 0.656812 | 2.6298 | 0.581968 | 0.695523 | 7.374083 | 0.17176 | [
1,
18
] | [
1,
18
] | O=C[C@@H]1CC(=O)N(CCc2ccccc2)C1 | O=C1C[C@@H](C(=O)Nc2nnc(-c3ccccn3)s2)CN1 | Nc1nnc(-c2ccccn2)s1 | CCc1ccccc1 |
9.127633 | O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2 | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2 | [O][=C][N][C][=Branch1][C][=S][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][/C][Ring1][#C][=C][\C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | [O][=C][N][C][=Branch1][C][=S][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][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | 2.52772 | 0.706366 | 4.4231 | 0.801608 | 0.380431 | 9.127633 | 0.390954 | [
5,
16
] | [
5,
15
] | O=C1NC(=S)NC(=O)C1=Cc1ccc2c3c(cccc13)CC2 | O=C1CC(=O)N(c2ccccc2Cl)C(=S)N1 | Clc1ccccc1 | Cc1ccc2c3c(cccc13)CC2 |
8.674454 | OCCn1ccnc1-c1ccc2c(c1)Cc1ccccc1-2 | c1ccc2c(c1)Cc1cc(-c3ncc[nH]3)ccc1-2 | [O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][O][Ring1][#C] | 2.266587 | 0.780975 | 3.1136 | 0.641223 | 0.624102 | 8.674454 | 0.334307 | [
-1,
-1
] | [
2,
7
] | c1ccc2c(c1)Cc1cc(-c3ncc[nH]3)ccc1-2 | OCCn1ccnc1 | CCO | c1ccc2c(c1)Cc1ccccc1-2 |
9.62455 | CC[C@H](C)NC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12 | c1ccc(-n2ccc3nc4ccccc4nc32)cc1 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | 2.729347 | 0.648758 | 3.6928 | 0.712162 | 0.542708 | 9.62455 | 0.453069 | [
6,
10
] | [
6,
10
] | COc1cccc(-n2c(N)cc3nc4ccccc4nc32)c1 | CC[C@H](C)NC(=O)c1c(N)[nH]c2nc3ccccc3nc12 | CC[C@H](C)NC=O | COc1ccccc1 |
10.639061 | Nc1ccc(O)cc1C(=O)N[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 | O=C(N[C@@H]1CCC[N@H+](Cc2ccccc2)C1)c1ccccc1 | [N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N@H1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C] | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.967382 | 0.295034 | 1.0908 | 0.393473 | 0.495183 | 10.639061 | 0.579883 | [
7,
15
] | [
10,
15
] | Fc1ccccc1C[NH+]1CCCCC1 | Nc1ccc(O)cc1C(=O)N[C@@H]1CCC[NH2+]C1 | NC(=O)c1cc(O)ccc1N | Cc1ccccc1F |
9.571989 | COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1 | O=C(Cc1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring2][Ring1][O] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.631691 | 0.67666 | 3.79644 | 0.724856 | 0.738407 | 9.571989 | 0.446499 | [
6,
11
] | [
8,
19
] | COc1cccc(CN[C@@H](C)C(=O)NC(C)C)c1 | COc1cccc(CNC(=O)Cc2ccc(C)c(C)c2)c1 | Cc1ccc(CC=O)cc1C | CCC(=O)NC(C)C |
8.739473 | O=C(NC1CC1)c1cccc(-n2ccc3ccccc32)c1 | O=C(NC1CC1)c1cccc(-n2ccc3ccccc32)c1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C] | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C] | 1.896443 | 0.886731 | 3.5227 | 0.691329 | 0.779939 | 8.739473 | 0.342434 | [
5,
10
] | [
5,
10
] | ||||
8.878301 | Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])ccc2Cl)n1 | O=C(Nc1ccccn1)c1cccc(NC(=O)C2CCCCC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][C][Cl][=N][Ring2][Ring1][N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | 3.212876 | 0.510607 | 2.79052 | 0.601652 | 0.780904 | 8.878301 | 0.359788 | [
8,
14
] | [
8,
14
] | O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1 | Cc1cccc(NC(=O)c2cc(NC=O)ccc2Cl)n1 | Cc1cccc(NC=O)n1 | O=C([O-])C1CCCCC1 |
10.646252 | Cc1nn(CCO)c(C)c1-c1nc2c(cnn2Cc2cccc(Cl)c2)[nH]1 | c1ccc(Cn2ncc3[nH]c(-c4cn[nH]c4)nc32)cc1 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][=N][C][=C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][Ring1][S] | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=C][C][NH1][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | 2.724778 | 0.650063 | 2.93374 | 0.619194 | 0.565337 | 10.646252 | 0.580782 | [
9,
16
] | [
9,
16
] | Clc1cccc(Cn2ncc3[nH]cnc32)c1 | Cc1nn(CCO)c(C)c1-c1nc2[nH]ncc2[nH]1 | Cc1cc(C)n(CCO)n1 | Cc1cccc(Cl)c1 |
10.773505 | N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccco4)C3)C2)n1 | c1ccc(N[C@@H]2CO[C@]3(CC[N@H+](Cc4ccco4)C3)C2)nc1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C@@H1][C][O][C@][Branch1][P][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][O][N][C@@H1][C][O][C@][Branch1][P][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][C][Ring1][#C][N][=C][Ring2][Ring1][=Branch1] | 5.272201 | 0 | 0.97468 | 0.379251 | 0.876174 | 10.773505 | 0.596688 | [
6,
14
] | [
7,
14
] | c1coc(C[N@H+]2CC[C@@]3(CCCO3)C2)c1 | N#Cc1cccc(N[C@@H]2CO[C@]3(CC[NH2+]C3)C2)n1 | N#Cc1cccc(N)n1 | Cc1ccco1 |
11.770813 | [NH3+][C@@H](C(=O)N1CCN(C(=O)CCC2CCCC2)CC1)c1ccccc1 | O=C(CCC1CCCC1)N1CCN(C(=O)Cc2ccccc2)CC1 | [NH3+1][C@@H1][Branch2][Ring1][N][C][=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][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | 2.952754 | 0.584927 | 1.6108 | 0.457162 | 0.881635 | 11.770813 | 0.721352 | [
1,
7
] | [
1,
7
] | O=CN1CCN(C(=O)CCC2CCCC2)CC1 | [NH3+][C@@H](C(=O)N1CCNCC1)c1ccccc1 | [NH3+]Cc1ccccc1 | O=CCCC1CCCC1 |
9.15703 | CCn1ncc(C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@H]2C3)c1C | O=C(NC[C@H]1C[C@@H]2CC[C@H]1C2)c1cn[nH]c1 | [C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][P][C] | [O][=C][Branch1][=C][N][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | 4.211441 | 0.225303 | 2.76592 | 0.598639 | 0.918152 | 9.15703 | 0.394629 | [
-1,
-1
] | [
5,
10
] | C[C@@H](NC=O)[C@H]1C[C@@H]2CC[C@H]1C2 | CCNC(=O)c1cnn(CC)c1C | CCn1nccc1C | C1C[C@H]2CC[C@@H]1C2 |
9.363247 | Cn1ccnc1SCC(=O)Nc1cccc(O)c1 | O=C(CSc1ncc[nH]1)Nc1ccccc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.994044 | 0.858844 | 1.8565 | 0.487255 | 0.826183 | 9.363247 | 0.420406 | [
-1,
-1
] | [
5,
10
] | O=C(CS)Nc1cccc(O)c1 | Cn1ccnc1SCC(N)=O | Cn1ccnc1 | Oc1ccccc1 |
7.993205 | Cc1ccccc1-n1c(C)cc(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c1C | O=C(COC(=O)c1ccn(-c2ccccc2)c1)NCC(=O)Nc1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][Branch2][C] | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.184765 | 0.804353 | 4.07676 | 0.759189 | 0.480934 | 7.993205 | 0.249151 | [
6,
22
] | [
11,
19
] | O=COCC(=O)NCC(=O)Nc1ccccc1Br | CNC(=O)COC(=O)c1cc(C)n(-c2ccccc2C)c1C | Cc1ccccc1-n1c(C)ccc1C | O=CNc1ccccc1Br |
11.124061 | O=C(NCCc1cnn[nH]1)c1cc(Cl)c[nH]1 | O=C(NCCc1cnn[nH]1)c1ccc[nH]1 | [O][=C][Branch1][O][N][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | 3.179929 | 0.52002 | 0.7587 | 0.352798 | 0.73624 | 11.124061 | 0.640508 | [
-1,
-1
] | [
4,
9
] | CCNC(=O)c1cc(Cl)c[nH]1 | O=CNCCc1cnn[nH]1 | c1c[nH]nn1 | Clc1cc[nH]c1 |
9.318089 | COc1ccc([C@H](CC(=O)[O-])NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 | O=C(NCc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.782927 | 0.63345 | 1.52292 | 0.446399 | 0.592145 | 9.318089 | 0.414761 | [
5,
13
] | [
5,
13
] | Cc1ccc(C(=O)NCCC(=O)[O-])cc1[N+](=O)[O-] | COc1ccc([C@H](CC(=O)[O-])NC=O)cc1 | COc1ccccc1 | Cc1ccccc1[N+](=O)[O-] |
8.146818 | CCCOC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 | O=C([C@H]1CCC[N@@H+](C2CCNCC2)C1)N1CCOCC1 | [C][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N@@H1+1][C][C][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] | [O][=C][Branch2][Ring1][Ring1][C@H1][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | 4.155608 | 0.241255 | 0.1511 | 0.27838 | 0.767416 | 8.146818 | 0.268352 | [
5,
16
] | [
9,
14
] | O=C([C@H]1CCC[NH2+]C1)N1CCOCC1 | CCCOC(=O)N1CCC([NH+]2CCCCC2)CC1 | CCCOC(=O)N1CCCCC1 | O=CN1CCOCC1 |
8.778307 | CCOc1ccc(/[NH+]=C2\S[C@H](Cc3ccccc3OCC)C(=O)N2CC)cc1 | O=C1N/C(=[NH+]/c2ccccc2)S[C@@H]1Cc1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][N][/NH1+1][=C][\S][C@H1][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][N][/C][=Branch1][#Branch2][=NH1+1][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.562326 | 0.410764 | 2.7587 | 0.597755 | 0.741688 | 8.778307 | 0.347288 | [
6,
11
] | [
7,
10
] | ||||
6.769718 | COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC)c(OC)c3)CO2)cc1 | O=C(Nc1ccccc1)C1COC(c2ccccc2)OC1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][O][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][O][Ring2][Ring1][Ring2][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][O][C][Ring1][N] | 2.327712 | 0.763511 | 3.4028 | 0.676644 | 0.818822 | 6.769718 | 0.096215 | [
5,
13
] | [
5,
12
] | ||||
7.480833 | O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CC[NH+](Cc2ccncc2)CC1 | O=C(CN1CCN(c2ccccc2)C1=O)N1CC[NH+](Cc2ccncc2)CC1 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | [O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 3.332052 | 0.476556 | 0.9043 | 0.370631 | 0.790552 | 7.480833 | 0.185104 | [
1,
19
] | [
2,
19
] | CC(=O)N1CC[NH+](Cc2ccncc2)CC1 | O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)N1CC[NH2+]CC1 | O=C1NCCN1c1ccc(Cl)cc1 | Cc1ccncc1 |
9.514552 | O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nccs1 | O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1nccs1 | [O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | [O][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | 2.043509 | 0.844712 | 4.1216 | 0.764681 | 0.49896 | 9.514552 | 0.439319 | [
1,
7
] | [
2,
7
] | ||||
7.410938 | CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)[O-] | c1ccc2c(c1)OCCO2 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | 2.995973 | 0.572579 | -0.4894 | 0.199933 | 0.786169 | 7.410938 | 0.176367 | [
-1,
-1
] | [
3,
7
] | NS(=O)(=O)c1ccc2c(c1)OCCO2 | CC(C)[C@@H](N[SH](=O)=O)C(=O)[O-] | CC(C)CC(=O)[O-] | c1ccc2c(c1)OCCO2 |
7.335618 | O=C([C@@H]1CCOC1)N1CCC[C@@]2(CCC(=O)N2Cc2ccncc2)CC1 | O=C([C@@H]1CCOC1)N1CCC[C@@]2(CCC(=O)N2Cc2ccncc2)CC1 | [O][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][C][C][C][C@@][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | 3.826847 | 0.335187 | 1.9918 | 0.503826 | 0.829963 | 7.335618 | 0.166952 | [
6,
16
] | [
6,
16
] | O=C1CC[C@@]2(CCCNCC2)N1Cc1ccncc1 | O=C1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)N1 | O=C[C@@H]1CCOC1 | Cc1ccncc1 |
6.004687 | COCC(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2 | O=S1(=O)Cc2c[nH]nc2C1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=N] | [O][=S][=Branch1][C][=O][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2] | 2.951254 | 0.585356 | 0.6514 | 0.339656 | 0.885033 | 6.004687 | 0.000586 | [
-1,
-1
] | [
5,
10
] | CC(C)(C)n1cc2c(n1)CS(=O)(=O)C2 | COCC(=O)Nc1[nH]nc2c1CS(=O)(=O)C2 | COCC(N)=O | CC(C)C |
11.34053 | COc1cccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccccc3O)C2)c1 | c1ccc(C2=NN[C@H](c3ccccc3)C2)cc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][C][C][=N][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][Ring1][P] | 3.068778 | 0.551778 | 1.6086 | 0.456893 | 0.835572 | 11.34053 | 0.667566 | [
6,
17
] | [
9,
17
] | ||||
10.740213 | CCCn1c(C)c(CC(=O)NC[C@]2(C)CC[N@H+](C)C2)c2c1CC(C)(C)CC2=O | O=C(Cc1c[nH]c2c1C(=O)CCC2)NCC1CC[NH2+]C1 | [C][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N@H1+1][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O] | [O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][N][C][C][C][C][NH2+1][C][Ring1][Branch1] | 4.447757 | 0.157784 | 1.94502 | 0.498097 | 0.782587 | 10.740213 | 0.592527 | [
-1,
-1
] | [
6,
11
] | CC(=O)NC[C@]1(C)CC[N@H+](C)C1 | CCCn1c(C)c(CC(=O)NC)c2c1CC(C)(C)CC2=O | CCCn1c(C)cc2c1CC(C)(C)CC2=O | C[C@@H]1CC[N@H+](C)C1 |
8.890976 | CCCCCC(=O)Nc1noc2ccccc12 | c1ccc2oncc2c1 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | [C][=C][C][=C][O][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 1.982017 | 0.862281 | 3.3466 | 0.66976 | 0.804138 | 8.890976 | 0.361372 | [
-1,
-1
] | [
3,
7
] | CC(=O)Nc1noc2ccccc12 | CCCCCC(N)=O | CCCC | c1ccc2oncc2c1 |
8.08362 | COc1ccccc1OCC(=O)Nc1nc(-c2cccs2)ns1 | O=C(COc1ccccc1)Nc1nc(-c2cccs2)ns1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring1][#Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][S][Ring1][#Branch2] | 2.168846 | 0.808901 | 3.2927 | 0.663159 | 0.740557 | 8.08362 | 0.260453 | [
-1,
-1
] | [
9,
15
] | O=CNc1nc(-c2cccs2)ns1 | COc1ccccc1OCC(=O)Nc1ncns1 | COc1ccccc1OC | c1ccsc1 |
10.155869 | O=C([O-])[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1cccc(F)c1 | O=C(c1ccccc1)N1CC[C@H](c2ccccc2)C1 | [O][=C][Branch1][C][O-1][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | 3.080524 | 0.548422 | 2.0848 | 0.515217 | 0.854618 | 10.155869 | 0.519484 | [
5,
16
] | [
5,
16
] | O=C([O-])[C@@H]1CNC[C@H]1c1cccc(F)c1 | O=C([O-])[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1 | O=Cc1ccc(Cl)cc1 | Fc1ccccc1 |
8.748916 | CCOC(=O)N1CC[NH+](C[C@@H](O)COC2CCC(C(C)(C)C)CC2)CC1 | C1CCC(OCCC[NH+]2CCNCC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][NH1+1][Branch2][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C][O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | [C][C][C][C][Branch1][=N][O][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][S] | 4.099184 | 0.257376 | 1.3258 | 0.422256 | 0.739333 | 8.748916 | 0.343614 | [
-1,
-1
] | [
8,
13
] | C[C@@H](O)COC1CCC(C(C)(C)C)CC1 | CCOC(=O)N1CC[NH+](C[C@@H](O)CO)CC1 | CCOC(=O)N1CC[NH2+]CC1 | CC(C)(C)C1CCCCC1 |
7.250685 | CN(C)C(=O)N1CC[C@@]2(C1)CN(Cc1ccccn1)S(=O)(=O)c1ccccc1O2 | O=S1(=O)c2ccccc2O[C@@]2(CCNC2)CN1Cc1ccccn1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][N][Ring1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 3.85414 | 0.327388 | 1.791 | 0.479233 | 0.745462 | 7.250685 | 0.156336 | [
-1,
-1
] | [
4,
11
] | O=S1(=O)c2ccccc2O[C@@]2(CCNC2)CN1Cc1ccccn1 | CN(C)C(=O)N1CC[C@]2(CNS(=O)(=O)c3ccccc3O2)C1 | CN(C)C=O | Cc1ccccn1 |
9.674623 | O[C@@]1(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)CCC[NH2+]C1 | C1=C(c2ccccc2)CC[N@@H+](CC2CCC[NH2+]C2)C1 | [O][C@@][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][C][NH2+1][C][Ring2][Ring1][Ring2] | [C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N@@H1+1][Branch1][#Branch2][C][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 5.16843 | 0 | -0.414 | 0.209167 | 0.696242 | 9.674623 | 0.459328 | [
1,
6
] | [
1,
6
] | C[N@H+]1CC=C(c2ccc(F)cc2)CC1 | O[C@@]1(C[N@H+]2CC=CCC2)CCC[NH2+]C1 | O[C@H]1CCC[NH2+]C1 | Fc1ccccc1 |
9.615788 | COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 | O=S(=O)(NC1CCCCC1)c1ccccc1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][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] | 2.152798 | 0.813486 | 2.47112 | 0.562533 | 0.665895 | 9.615788 | 0.451974 | [
7,
18
] | [
8,
18
] | Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1 | COCCCNC(=O)CN(C1CCCCC1)[SH](=O)=O | COCCCNC(C)=O | Cc1ccccc1 |
6.161421 | COc1ccc(CN(C)C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC | O=C(CNc1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O][O][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] | 2.218284 | 0.794776 | 2.1456 | 0.522664 | 0.545102 | 6.161421 | 0.020178 | [
5,
12
] | [
6,
12
] | ||||
8.45525 | COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@H]3[C@H](c4ccc(F)cc4Cl)OCC[C@@]31C2 | c1ccc([C@@H]2OCC[C@]34CC[C@H](C[C@@H]23)C4)cc1 | [C][O][C][C][C][=Branch1][C][=O][N][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@H1][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][O][C][C][C@@][Ring1][=C][Ring2][Ring1][Ring2][C][Ring1][P] | [C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][O][C][C][C@][C][C][C@H1][Branch1][#Branch1][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#Branch1][C][=C][Ring1][P] | 5.387786 | 0 | 4.5142 | 0.812766 | 0.777597 | 8.45525 | 0.306906 | [
6,
14
] | [
6,
14
] | CC1(C)C[C@@]23CCO[C@@H](c4ccc(F)cc4Cl)[C@@H]2C[C@@H]1C3 | COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@H]3COCC[C@@]31C2 | COCCC(N)=O | Fc1cccc(Cl)c1 |
9.564789 | Clc1cccc([C@H](C[NH2+]Cc2cccnc2)N2CCOCC2)c1 | c1ccc([C@H](C[NH2+]Cc2cccnc2)N2CCOCC2)cc1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@H1][Branch1][N][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][N][C][NH2+1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | 3.421023 | 0.451136 | 1.8719 | 0.489141 | 0.877842 | 9.564789 | 0.445599 | [
5,
8
] | [
5,
7
] | c1cncc(C[NH2+]CCN2CCOCC2)c1 | C[C@@H](c1cccc(Cl)c1)N1CCOCC1 | Clc1ccccc1 | [NH3+]Cc1cccnc1 |
7.024983 | COC(=O)Nc1cccc(NC(=O)OC)c1 | c1ccccc1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Ring1][O] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.719036 | 0.937418 | 2.0432 | 0.510122 | 0.805439 | 7.024983 | 0.128123 | [
-1,
-1
] | [
4,
9
] | ||||
8.922585 | O=[S@](c1ccccc1)C(c1ccccc1)c1ccccc1 | O=[S@](c1ccccc1)C(c1ccccc1)c1ccccc1 | [O][=S@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=S@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.482063 | 0.71941 | 4.5838 | 0.821291 | 0.68743 | 8.922585 | 0.365323 | [
7,
8
] | [
7,
8
] | ||||
7.961284 | COc1cc2c(cc1NC(=O)Cc1ccc(-n3cnnn3)cc1)oc1ccccc12 | O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc2c(c1)oc1ccccc12 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 2.286422 | 0.775308 | 3.7515 | 0.719352 | 0.483607 | 7.961284 | 0.245161 | [
-1,
-1
] | [
7,
15
] | NC(=O)Cc1ccc(-n2cnnn2)cc1 | COc1cc2c(cc1NC(=O)Cc1ccccc1)oc1ccccc12 | COc1ccc2oc3ccccc3c2c1 | c1nnn[nH]1 |
7.383577 | CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(C(C)(C)C)n2ncnc2n1 | O=C(c1ccn2ncnc2n1)N1CCc2ccccc21 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=N] | [O][=C][Branch1][=C][C][C][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | 2.84734 | 0.615046 | 1.5328 | 0.447609 | 0.696099 | 7.383577 | 0.172947 | [
-1,
-1
] | [
4,
15
] | CC(C)(C)c1cc(C(=O)N2CCc3ccccc32)nc2ncnn12 | CNS(=O)(=O)c1ccc2c(c1)CCN2C=O | CN[SH](=O)=O | CC(C)(C)c1ccnc2ncnn12 |
9.612543 | O=C(C[N@H+]1CCc2ccccc2C1)N1CCCCC1 | O=C(C[N@H+]1CCc2ccccc2C1)N1CCCCC1 | [O][=C][Branch1][S][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][S][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | 3.707539 | 0.369275 | 0.6401 | 0.338272 | 0.828165 | 9.612543 | 0.451568 | [
-1,
-1
] | [
2,
12
] | CC(=O)N1CCCCC1 | O=CC[N@H+]1CCc2ccccc2C1 | c1ccc2c(c1)CC[NH2+]C2 | C1CCNCC1 |
9.256102 | Cc1cc(-c2ccc(C(=O)N(C)CCC[NH+](C)C)cc2)ccc1Cl | c1ccc(-c2ccccc2)cc1 | [C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][NH1+1][Branch1][C][C][C][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][Cl] | [C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | 2.809755 | 0.625784 | 2.92202 | 0.617758 | 0.855095 | 9.256102 | 0.407013 | [
3,
11
] | [
3,
9
] | CN(CCC[NH+](C)C)C(=O)c1ccccc1 | Cc1cc(-c2ccc(C=O)cc2)ccc1Cl | Cc1ccccc1Cl | CNCCC[NH+](C)C |