Search is not available for this dataset
smiles
stringlengths 17
80
| scaffold_smiles
stringlengths 6
74
| selfies
stringlengths 70
336
| scaffold_selfies
stringlengths 26
283
| QED
float64 0.2
0.94
| DockingScore
float64 6.01
13.5
| sa
float64 1.5
6.51
| norm_sa
float64 0
1
| sol
float64 -2.31
6.12
| norm_sol
float64 0
1
| qed
float64 0.2
0.94
| dock
float64 6.01
13.5
| norm_dock
float64 0
0.93
| split_min
sequencelengths 2
2
| split_std
sequencelengths 2
2
| overlap_p1
stringlengths 0
63
| overlap_p2
stringlengths 0
60
| seperate_p1
stringlengths 0
33
| seperate_p2
stringlengths 0
34
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C(=O)c1cccc(-c2ccc(C(=O)OC)cc2)c1)[C@H](C)CCO | c1ccc(-c2ccccc2)cc1 | [C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][=C][Ring1][S][C@H1][Branch1][C][C][C][C][O] | [C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | 0.773445 | 11.791331 | 2.547509 | 0.700712 | 3.3732 | 0.673018 | 0.773445 | 11.791331 | 0.723916 | [
2,
9
] | [
2,
9
] | ||||
O=C(NCCc1cccs1)c1cccc(Br)c1 | O=C(NCCc1cccs1)c1ccccc1 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.920132 | 10.030874 | 1.778346 | 0.920473 | 3.4831 | 0.686479 | 0.920132 | 10.030874 | 0.503859 | [
-1,
-1
] | [
4,
9
] | CCNC(=O)c1cccc(Br)c1 | O=CNCCc1cccs1 | c1ccsc1 | Brc1ccccc1 |
COc1ccc(N/C=C2\C(=O)N(c3nc4ccccc4[nH]3)N=C2C)cc1 | O=C1/C(=C\Nc2ccccc2)C=NN1c1nc2ccccc2[nH]1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][/C][=C][\C][=Branch1][C][=O][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][=C][Ring1][#C][C][C][=C][Ring2][Ring1][Branch2] | [O][=C][/C][=Branch1][O][=C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 0.709617 | 7.275483 | 2.430074 | 0.734264 | 3.29 | 0.662828 | 0.709617 | 7.275483 | 0.159435 | [
7,
11
] | [
6,
11
] | C=C1C(=O)N(c2nc3ccccc3[nH]2)N=C1C | COc1ccc(N/C=C2\C(=O)NN=C2C)cc1 | COc1ccc(N)cc1 | c1ccc2[nH]cnc2c1 |
O=C1NC(=O)N([C@H]2C[C@@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N/Cc1ccccn1 | O=C1NC(=O)N([C@H]2C[C@@H]3CC[C@H]2C3)C(=O)[C@@H]1/C=N/Cc1ccccn1 | [O][=C][N][C][=Branch1][C][=O][N][Branch1][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][/C][=N][/C][C][=C][C][=C][C][=N][Ring1][=Branch1] | [O][=C][N][C][=Branch1][C][=O][N][Branch1][N][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][/C][=N][/C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 0.664577 | 8.750427 | 4.705158 | 0.08424 | 1.5356 | 0.447952 | 0.664577 | 8.750427 | 0.343803 | [
5,
15
] | [
5,
15
] | O=C1NC(=O)C(/C=N/Cc2ccccn2)C(=O)N1 | O=C1CC(=O)N([C@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1 | C1C[C@H]2CC[C@@H]1C2 | C=NCc1ccccn1 |
Cc1ncsc1C(=O)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 | O=C(c1cncs1)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Ring1][P] | [O][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][O][C@H1][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][Ring1][P] | 0.835286 | 9.023765 | 3.198606 | 0.514684 | 2.05542 | 0.511618 | 0.835286 | 9.023765 | 0.377971 | [
7,
12
] | [
5,
12
] | O=CN1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 | Cc1ncsc1C(=O)N1CCOCC1 | Cc1cscn1 | c1cnc(N2CCCC2)nc1 |
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1 | O=C(Nc1cc2c(s1)CCCC2)c1ccccc1 | [C][C@@H1][C][C][C][=C][Branch2][Ring1][S][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch2] | [O][=C][Branch1][P][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.644215 | 8.580339 | 2.681951 | 0.6623 | 3.1323 | 0.643513 | 0.644215 | 8.580339 | 0.322542 | [
-1,
-1
] | [
7,
16
] | NC(=O)c1ccccc1[N+](=O)[O-] | C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(N)=O)C1 | C[C@@H]1CCc2c(C(N)=O)csc2C1 | O=[NH+][O-] |
Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)OCC(=O)N2 | O=C1COc2cc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3)ccc2N1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | [O][=C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2] | 0.846948 | 7.982704 | 2.933254 | 0.590499 | 1.63922 | 0.460643 | 0.846948 | 7.982704 | 0.247838 | [
6,
15
] | [
6,
15
] | ||||
O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccc(COc2ccccc2)cc1 | O=C(NC(=S)Nc1ccccc1)c1ccc(COc2ccccc2)cc1 | [O][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | [O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.613147 | 7.791184 | 2.170873 | 0.808322 | 2.7559 | 0.597412 | 0.613147 | 7.791184 | 0.223898 | [
1,
18
] | [
4,
18
] | O=C(NC=S)c1ccc(COc2ccccc2)cc1 | O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccccc1 | Nc1ccccc1C(=O)[O-] | COc1ccccc1 |
OC[C@H]1C[C@@H](c2ccccn2)C[N@@H+](Cc2ccccc2)C1 | c1ccc(C[N@H+]2CCC[C@@H](c3ccccn3)C2)cc1 | [O][C][C@H1][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][N@H1+1][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | 0.886395 | 9.299437 | 4.221099 | 0.222543 | 1.2625 | 0.414503 | 0.886395 | 9.299437 | 0.41243 | [
4,
12
] | [
4,
12
] | OC[C@H]1CCC[N@@H+](Cc2ccccc2)C1 | OC[C@@H]1C[NH2+]C[C@H](c2ccccn2)C1 | c1ccncc1 | Cc1ccccc1 |
Cn1ncc2c(N)nc(NC[C@H]3CC[N@@H+](C(C)(C)C)C3)nc21 | c1n[nH]c2nc(NC[C@H]3CC[NH2+]C3)ncc12 | [C][N][N][=C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][N@@H1+1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | [C][=N][NH1][C][=N][C][Branch1][#Branch2][N][C][C@H1][C][C][NH2+1][C][Ring1][Branch1][=N][C][=C][Ring1][S][Ring1][=N] | 0.746464 | 9.490181 | 4.489647 | 0.145815 | 0.0607 | 0.267308 | 0.746464 | 9.490181 | 0.436273 | [
-1,
-1
] | [
8,
14
] | ||||
CCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 | c1ccccc1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.607069 | 8.816523 | 1.832411 | 0.905026 | 2.04462 | 0.510296 | 0.607069 | 8.816523 | 0.352065 | [
-1,
-1
] | [
5,
11
] | Cc1ccccc1[N+](=O)[O-] | CCNC(=O)Nc1ccc(C)cc1 | CCNC(N)=O | O=[NH+][O-] |
CCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S | O=C1NC(=S)S/C1=C/c1ccc(COc2ccccc2)o1 | [C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=C][=C][\C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][P][S][C][Ring2][Ring1][Branch2][=S] | [O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | 0.288677 | 8.63635 | 2.509794 | 0.711488 | 4.6413 | 0.828333 | 0.288677 | 8.63635 | 0.329544 | [
6,
12
] | [
6,
19
] | O=[N+]([O-])c1cc(Cl)ccc1OCc1ccco1 | CCN1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3)o2)SC1=S | C=C1SC(=S)N(CC)C1=O | O=[NH+][O-] |
O=C(COc1ccc(F)cc1F)Nc1ccc2[nH]ncc2c1 | O=C(COc1ccccc1)Nc1ccc2[nH]ncc2c1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.778552 | 9.841574 | 2.025365 | 0.849896 | 2.8586 | 0.609991 | 0.778552 | 9.841574 | 0.480197 | [
-1,
-1
] | [
3,
12
] | O=C(CO)Nc1ccc2[nH]ncc2c1 | NC(=O)COc1ccc(F)cc1F | Fc1cccc(F)c1 | c1ccc2[nH]ncc2c1 |
O=C([O-])CNc1ccccc1C(=O)NCC[NH+]1CCCC1 | O=C(NCC[NH+]1CCCC1)c1ccccc1 | [O][=C][Branch1][C][O-1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1] | [O][=C][Branch1][O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.556436 | 8.758723 | 3.809328 | 0.340192 | -1.7431 | 0.046381 | 0.556436 | 8.758723 | 0.34484 | [
-1,
-1
] | [
4,
13
] | O=C(NCC[NH+]1CCCC1)c1ccccc1 | NC(=O)c1ccccc1NCC(=O)[O-] | NCC(=O)[O-] | CC[NH+]1CCCC1 |
Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)c(C)c1 | O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3[nH]2)CC1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][O] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | 0.680539 | 9.713924 | 2.257998 | 0.783429 | 3.00946 | 0.628468 | 0.680539 | 9.713924 | 0.464241 | [
5,
12
] | [
5,
12
] | Cn1c(N2CCN([SH](=O)=O)CC2)nc2ccccc21 | Cc1cc(C)c(S(=O)(=O)N2CCNCC2)c(C)c1 | Cc1cc(C)cc(C)c1 | Cn1cnc2ccccc21 |
Cc1ccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2C)cc1 | O=S(=O)(N/N=C\c1ccn(-c2ccccc2)c1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][/C][=N][\N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][N] | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][/N][=C][\C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.37895 | 8.224799 | 2.353896 | 0.75603 | 3.62316 | 0.703633 | 0.37895 | 8.224799 | 0.2781 | [
9,
15
] | [
9,
15
] | C=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | Cc1ccc(-n2c(C)cc(/C=N\N[SH](=O)=O)c2C)cc1 | Cc1ccc(-n2c(C)ccc2C)cc1 | O=[N+]([O-])c1ccccc1 |
COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.841108 | 6.383503 | 1.850293 | 0.899916 | 1.45182 | 0.43769 | 0.841108 | 6.383503 | 0.047938 | [
-1,
-1
] | [
5,
9
] | ||||
CCOC(=O)C1=C(C[NH+]2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 | O=C1NC(C[NH+]2CCN(c3ncccn3)CC2)=C[C@@H](c2ccccc2)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][N][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2] | 0.553778 | 7.2855 | 3.855493 | 0.327002 | 0.1919 | 0.283377 | 0.553778 | 7.2855 | 0.160687 | [
6,
24
] | [
6,
24
] | CCOC(=O)C1=CNC(=O)N[C@@H]1c1ccc(F)cc1 | CCOC(=O)C1=C(C[NH+]2CCN(c3ncccn3)CC2)NC(=O)NC1 | C[NH+]1CCN(c2ncccn2)CC1 | Fc1ccccc1 |
CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 | O=C(CNc1ccccc1)Nc1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.530764 | 6.062858 | 2.135582 | 0.818405 | 2.70662 | 0.591376 | 0.530764 | 6.062858 | 0.007857 | [
9,
11
] | [
7,
11
] | Cc1ccc([N+](=O)[O-])cc1N(CC=O)S(C)(=O)=O | CCOc1ccc(NC(=O)CNS(C)(=O)=O)cc1 | CCOc1ccc(N)cc1 | Cc1ccc([N+](=O)[O-])cc1 |
COc1cccc(/C=C/c2nc(C#N)c(NCC[NH+](C)C)o2)c1 | C(=C/c1ncco1)\c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][/C][=C][/C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][N][C][C][NH1+1][Branch1][C][C][C][O][Ring1][=N][=C][Ring2][Ring1][Branch1] | [C][=Branch1][=Branch2][=C][/C][=N][C][=C][O][Ring1][Branch1][\C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.805255 | 8.373324 | 3.466964 | 0.43801 | 1.28168 | 0.416852 | 0.805255 | 8.373324 | 0.296666 | [
7,
14
] | [
7,
14
] | Cc1nc(C#N)c(NCC[NH+](C)C)o1 | COc1cccc(/C=C/c2nc(C#N)co2)c1 | COc1cccc(C)c1 | C[NH+](C)CCN |
C[C@@](C#N)(NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)C1CC1 | O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)NCC1CC1 | [C][C@@][Branch1][Ring1][C][#N][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C@][Branch1][=N][C][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][=C][=O][N][C][C][C][C][Ring1][Ring1] | 0.784446 | 7.853621 | 4.00225 | 0.285071 | 1.63998 | 0.460736 | 0.784446 | 7.853621 | 0.231703 | [
-1,
-1
] | [
3,
7
] | ||||
CC(C)(C)C(=O)NC[C@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O | c1ccc(-c2cc(C[C@H]3CCCCO3)no2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][O][C@@H1][Branch2][Ring1][=Branch1][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][C][C][C@H1][Ring2][Ring1][Ring1][O] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C] | 0.819578 | 9.117925 | 3.607313 | 0.397911 | 3.094 | 0.638822 | 0.819578 | 9.117925 | 0.389741 | [
5,
14
] | [
7,
11
] | O[C@@H]1CC[C@H](Cc2cc(-c3ccc(F)cc3)on2)OC1 | C[C@H]1CC[C@@H](O)[C@@H](CNC(=O)C(C)(C)C)O1 | CNC(=O)C(C)(C)C | Fc1ccc(-c2ccno2)cc1 |
C[C@@H](NC(=O)C1CCN(C(=O)c2ccsc2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)c2ccsc2)CC1 | [C][C@@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | 0.818137 | 7.343897 | 4.096204 | 0.258227 | 4.3214 | 0.789152 | 0.818137 | 7.343897 | 0.167987 | [
8,
17
] | [
8,
17
] | C[C@@H](NC(=O)C1CCNCC1)C12CC3CC(CC(C3)C1)C2 | CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1 | O=Cc1ccsc1 | C1C2CC3CC1CC(C2)C3 |
Cc1nc([C@H]2CCCCN2C(=O)Nc2cccnc2)n[nH]1 | O=C(Nc1cccnc1)N1CCCC[C@@H]1c1nc[nH]n1 | [C][C][=N][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][Ring2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] | 0.886215 | 8.067794 | 2.920299 | 0.5942 | 2.26722 | 0.537559 | 0.886215 | 8.067794 | 0.258474 | [
3,
9
] | [
3,
11
] | O=C(Nc1cccnc1)N1CCCCC1 | Cc1nc([C@H]2CCCCN2C=O)n[nH]1 | Cc1ncn[nH]1 | Nc1cccnc1 |
CCc1nnc2sc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nn12 | O=C(CSc1ccccc1)Nc1cccc(-c2nn3cnnc3s2)c1 | [C][C][C][=N][N][=C][S][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1] | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][=C][Ring1][=C] | 0.44554 | 6.64089 | 2.344531 | 0.758706 | 4.7994 | 0.847697 | 0.44554 | 6.64089 | 0.080111 | [
7,
15
] | [
7,
16
] | O=C(CSc1ccc(Cl)cc1)Nc1ccccc1 | CCc1nnc2sc(-c3cccc(NC(C)=O)c3)nn12 | CCc1nnc2scnn12 | Sc1ccc(Cl)cc1 |
C[C@@H](C(=O)N(C)c1ccccc1)[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1 | O=C(C[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1)Nc1ccccc1 | [C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][=C] | [O][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.855058 | 8.315345 | 4.035065 | 0.275696 | 1.4959 | 0.443089 | 0.855058 | 8.315345 | 0.289418 | [
11,
15
] | [
1,
15
] | CC[NH+]1CCC(c2n[nH]c(C3CC3)n2)CC1 | C[C@@H](C(=O)N(C)c1ccccc1)[NH+]1CCCCC1 | CN(C=O)c1ccccc1 | c1n[nH]c(C2CC2)n1 |
CSCCc1nc(C[N@@H+]2CCNC(=O)C2)n(-c2cccc(C)c2C)n1 | O=C1C[N@H+](Cc2ncnn2-c2ccccc2)CCN1 | [C][S][C][C][C][N][=C][Branch1][=N][C][N@@H1+1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][Branch1] | [O][=C][C][N@H1+1][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][C] | 0.778018 | 7.376899 | 4.222961 | 0.222011 | 0.30434 | 0.297149 | 0.778018 | 7.376899 | 0.172112 | [
6,
15
] | [
7,
15
] | CSCCc1nc(C)n(-c2cccc(C)c2C)n1 | CSCCc1n[nH]c(C[N@@H+]2CCNC(=O)C2)n1 | O=C1C[NH2+]CCN1 | Cc1ccccc1C |
CCc1nc(NC(=O)NCc2cccc(C)c2)nn1C | O=C(NCc1ccccc1)Nc1nc[nH]n1 | [C][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][Ring1][P][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][N][=C][NH1][N][=Ring1][Branch1] | 0.894708 | 8.428151 | 2.257891 | 0.78346 | 2.00762 | 0.505764 | 0.894708 | 8.428151 | 0.303519 | [
-1,
-1
] | [
4,
9
] | Cc1cccc(CNC(N)=O)c1 | CCc1nc(NC(=O)NC)nn1C | CCc1ncnn1C | Cc1ccccc1 |
CCc1nc(C)c(C(=O)NCC[C@@H]2C[N@@H+](C)CCO2)o1 | O=C(NCC[C@@H]1C[NH2+]CCO1)c1cnco1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@H1][C][N@@H1+1][Branch1][C][C][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][C] | [O][=C][Branch1][N][N][C][C][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1][C][=C][N][=C][O][Ring1][Branch1] | 0.769452 | 7.513946 | 4.524457 | 0.135869 | -0.42118 | 0.208288 | 0.769452 | 7.513946 | 0.189243 | [
-1,
-1
] | [
6,
11
] | C[N@H+]1CCO[C@H](CCNC=O)C1 | CCNC(=O)c1oc(CC)nc1C | CCc1nc(C)co1 | C[NH+]1CCOCC1 |
C[C@@H](O)CC(C)(C)NC(=S)Nc1ccc(N(C)C)cc1 | c1ccccc1 | [C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.728993 | 10.419408 | 2.889406 | 0.603027 | 2.5885 | 0.576909 | 0.728993 | 10.419408 | 0.552426 | [
-1,
-1
] | [
3,
10
] | CC(C)NC(=S)Nc1ccc(N(C)C)cc1 | C[C@@H](O)CC(C)(C)NC(N)=S | CC(C)O | CN(C)c1ccccc1 |
CCn1c2ccccc2c2cc(NC(=O)c3ccncc3)ccc21 | O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1ccncc1 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | 0.606443 | 8.37094 | 1.896504 | 0.886713 | 4.4617 | 0.806336 | 0.606443 | 8.37094 | 0.296368 | [
-1,
-1
] | [
11,
14
] | NC(=O)c1ccncc1 | CCn1c2ccccc2c2cc(NC=O)ccc21 | CCn1c2ccccc2c2ccccc21 | c1ccncc1 |
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cccc4ccccc34)C2=O)cc1 | O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccc2ccccc12 | [C][O][C][=C][C][=C][Branch2][Ring2][P][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][O][=O][C][=C][Ring2][Ring2][C] | [O][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.310256 | 6.171026 | 2.372294 | 0.750773 | 4.5353 | 0.815351 | 0.310256 | 6.171026 | 0.021378 | [
5,
6
] | [
5,
18
] | ||||
Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)[C@H]1C[N@H+](CC3CCCC3)C[C@@H]12 | O=C1NC2(CCN(C(=O)c3cncs3)CC2)[C@H]2C[N@@H+](CC3CCCC3)C[C@H]12 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][C@@H1][Ring1][O][Ring1][P] | [O][=C][N][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][=N][C@H1][C][N@@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][C@H1][Ring2][Ring1][#Branch2][Ring1][O] | 0.787367 | 6.82691 | 5.211918 | 0 | 0.87722 | 0.367314 | 0.787367 | 6.82691 | 0.103364 | [
5,
19
] | [
7,
19
] | O=C1NC2(CCNCC2)[C@H]2C[N@@H+](CC3CCCC3)C[C@H]12 | Cc1ncsc1C(=O)N1CCC2(CC1)NC(=O)[C@H]1C[NH2+]C[C@@H]12 | Cc1ncsc1C=O | CC1CCCC1 |
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](c4cccs4)N(c4ccccc4)O[C@H]3C2=O)sc2c1CCCC2 | O=C1[C@@H]2[C@@H](c3cccs3)N(c3ccccc3)O[C@H]2C(=O)N1c1cc2c(s1)CCCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][S][C][Ring2][Ring1][Ring2][=O][S][C][=C][Ring2][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1] | [O][=C][C@@H1][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | 0.392007 | 6.438262 | 3.715905 | 0.366884 | 4.5261 | 0.814224 | 0.392007 | 6.438262 | 0.054783 | [
5,
16
] | [
5,
10
] | ||||
Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)c2cc3ccccc3[nH]2)c1 | O=C(Nc1ccccc1NC(=O)C1CCCC1)c1cc2ccccc2[nH]1 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 0.620858 | 7.752536 | 2.058416 | 0.840452 | 4.85732 | 0.854791 | 0.620858 | 7.752536 | 0.219067 | [
4,
16
] | [
4,
16
] | Cc1cccc(NC(=O)c2cc3ccccc3[nH]2)c1 | Cc1ccc(NC(=O)C2CCCC2)c(NC=O)c1 | NC(=O)C1CCCC1 | c1ccc2[nH]ccc2c1 |
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)/C=C\c2ccc(Cl)cc2Cl)c1 | O=C(/C=C\c1ccccc1)Nc1ccccc1N1CC[NH2+]CC1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] | 0.544662 | 7.014152 | 3.132371 | 0.533608 | 2.7666 | 0.598723 | 0.544662 | 7.014152 | 0.126769 | [
7,
16
] | [
7,
18
] | COC(=O)c1cccc(NC(=O)/C=C\c2ccc(Cl)cc2Cl)c1 | COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC=O)c1 | C[NH+]1CCNCC1 | C=Cc1ccc(Cl)cc1Cl |
C[C@H](C(=O)N1CCC(c2ccc3c(c2)OCO3)CC1)c1ccccc1 | O=C(Cc1ccccc1)N1CCC(c2ccc3c(c2)OCO3)CC1 | [C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][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][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][#C] | 0.851836 | 9.209908 | 2.548121 | 0.700537 | 3.925 | 0.740602 | 0.851836 | 9.209908 | 0.401239 | [
3,
7
] | [
1,
7
] | ||||
Cc1ccc(CC(=O)N[C@H](C)c2ccccc2C)c(C)c1 | O=C(Cc1ccccc1)NCc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.900323 | 7.296336 | 2.223585 | 0.793261 | 4.03176 | 0.753678 | 0.900323 | 7.296336 | 0.162042 | [
4,
10
] | [
4,
10
] | ||||
CCOc1ccc(CCC(=O)NCc2ccccc2)cc1OCC | O=C(CCc1ccccc1)NCc1ccccc1 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C][C] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.763176 | 7.882329 | 1.68691 | 0.946597 | 3.733 | 0.717086 | 0.763176 | 7.882329 | 0.235291 | [
6,
12
] | [
6,
11
] | ||||
CC[C@@H](C)N(Cc1ccsc1)C(=O)c1ccc(C)c(N2CCNC2=O)c1 | O=C(NCc1ccsc1)c1cccc(N2CCNC2=O)c1 | [C][C][C@@H1][Branch1][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][=N] | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N] | 0.833511 | 9.947536 | 2.981858 | 0.576612 | 4.02702 | 0.753097 | 0.833511 | 9.947536 | 0.493442 | [
4,
12
] | [
4,
12
] | CC[C@@H](C)NC(=O)c1ccc(C)c(N2CCNC2=O)c1 | CC[C@@H](C)N(C=O)Cc1ccsc1 | Cc1ccsc1 | Cc1ccccc1N1CCNC1=O |
CCN(Cc1ccccc1)C(=O)c1nc([C@@H]2CCCN2C(C)=O)n2ccccc12 | O=C(NCc1ccccc1)c1nc([C@@H]2CCCN2)n2ccccc12 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][=N][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][N][C][=C][C][=C][C][=Ring1][P][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][N][C][=C][C][=C][C][=Ring1][=C][Ring1][=Branch1] | 0.667741 | 9.725064 | 2.907216 | 0.597938 | 3.68 | 0.710595 | 0.667741 | 9.725064 | 0.465633 | [
9,
14
] | [
9,
14
] | CC(=O)N1CCC[C@H]1c1nc(C=O)c2ccccn12 | CCN(Cc1ccccc1)C(=O)c1ncn2ccccc12 | CCNCc1ccccc1 | CC(=O)N1CCCC1 |
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 | O=C(CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)[nH]1)N1CCOCC1 | [C][=C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | [O][=C][Branch2][Ring2][=Branch1][C][S][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][NH1][Ring2][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | 0.281287 | 6.332984 | 2.467138 | 0.723675 | 4.60562 | 0.823963 | 0.281287 | 6.332984 | 0.041623 | [
8,
17
] | [
5,
17
] | C=CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 | C=CCn1cnnc1SCC(=O)N1CCOCC1 | CC(=O)N1CCOCC1 | Cc1ccc(-c2ccc3ccccc3n2)cc1 |
C[NH2+][C@H](C(=O)c1ccccc1)[C@@H](OC)c1ccccc1 | O=C(CCc1ccccc1)c1ccccc1 | [C][NH2+1][C@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.813646 | 8.061066 | 3.364182 | 0.467377 | 1.8188 | 0.482638 | 0.813646 | 8.061066 | 0.257633 | [
2,
13
] | [
2,
10
] | C[NH2+]C[C@@H](OC)c1ccccc1 | C[NH2+]CC(=O)c1ccccc1 | O=Cc1ccccc1 | COCc1ccccc1 |
CCOc1nn(CC)cc1-c1nnc([S-])n1CCOC | c1nnc(-c2cn[nH]c2)[nH]1 | [C][C][O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][C][S-1][N][Ring1][=Branch1][C][C][O][C] | [C][=N][N][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2] | 0.713152 | 8.309927 | 3.250759 | 0.499783 | 1.1124 | 0.396119 | 0.713152 | 8.309927 | 0.288741 | [
-1,
-1
] | [
9,
15
] | ||||
CC(C)COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O | O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O] | [O][=C][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.623661 | 9.146921 | 4.029647 | 0.277244 | 3.0349 | 0.631584 | 0.623661 | 9.146921 | 0.393365 | [
6,
12
] | [
3,
12
] | ||||
Cc1ccccc1NC(=O)[C@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C21CC1 | O=C(Nc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C21CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][=C][C@H1][Ring1][=Branch2][C][Ring1][Branch1][C][C][Ring1][Ring1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1] | 0.85966 | 9.826383 | 5.026315 | 0 | 1.51182 | 0.445039 | 0.85966 | 9.826383 | 0.478298 | [
-1,
-1
] | [
9,
11
] | O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1C21CC1 | Cc1ccccc1NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C21CC1 | Cc1ccccc1NC=O | O=C[O-] |
COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12 | O=C(CCn1ccc2ccccc21)NCCc1c[nH]c2ccccc12 | [C][O][C][=C][C][=C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=Ring2][Ring1][=Branch1] | [O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 0.532693 | 7.095597 | 2.320809 | 0.765483 | 3.8906 | 0.736389 | 0.532693 | 7.095597 | 0.13695 | [
9,
15
] | [
9,
16
] | ||||
COc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c1 | O=C(COC(=O)c1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.805708 | 9.520167 | 1.755325 | 0.92705 | 3.3923 | 0.675358 | 0.805708 | 9.520167 | 0.440021 | [
6,
13
] | [
6,
13
] | O=COCC(=O)Nc1ccc(Br)cc1F | COc1cccc(C(=O)OCC(N)=O)c1 | COc1ccccc1 | Fc1cccc(Br)c1 |
CC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1 | O=S(=O)(c1ccccc1)N1CCN(c2ccncn2)CC1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N] | 0.715136 | 10.337848 | 2.267405 | 0.780742 | 2.62192 | 0.581003 | 0.715136 | 10.337848 | 0.542231 | [
7,
14
] | [
7,
14
] | Cc1cc(N2CCN([SH](=O)=O)CC2)nc(C(C)C)n1 | CC(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1 | CC(=O)c1ccccc1 | Cc1ccnc(C(C)C)n1 |
CC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O | O=C1OC=N/C1=C\c1ccccc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=N][/C][=C][\N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][C][Branch1][C][C][=O] | [O][=C][O][C][=N][/C][Ring1][Branch1][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.480583 | 11.501347 | 2.525338 | 0.707046 | 1.8533 | 0.486863 | 0.480583 | 11.501347 | 0.687668 | [
-1,
-1
] | [
3,
7
] | ||||
Cc1ccc(C(=O)NC2c3ccccc3Oc3ccccc32)cc1 | O=C(NC1c2ccccc2Oc2ccccc21)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.749112 | 9.000884 | 1.981493 | 0.862431 | 4.62012 | 0.825739 | 0.749112 | 9.000884 | 0.375111 | [
-1,
-1
] | [
4,
7
] | ||||
COc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1N | c1ccc(-c2noc(-c3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][N] | [C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | 0.747435 | 10.988843 | 1.942797 | 0.873486 | 3.6478 | 0.706651 | 0.747435 | 10.988843 | 0.623605 | [
-1,
-1
] | [
5,
9
] | Clc1ccc(-c2ncno2)cc1 | COc1ccc(-c2ncon2)cc1N | COc1ccccc1N | Clc1ccccc1 |
Nc1cccc(C(=O)NC2CC(Nc3ccccc3)C2)c1 | O=C(NC1CC(Nc2ccccc2)C1)c1ccccc1 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring2] | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.754713 | 11.868431 | 1.931783 | 0.876633 | 2.6417 | 0.583425 | 0.754713 | 11.868431 | 0.733554 | [
5,
11
] | [
5,
11
] | ||||
O/N=C\c1cccc(Oc2ccccc2)c1 | c1ccc(Oc2ccccc2)cc1 | [O][/N][=C][\C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | [C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | 0.482606 | 11.504931 | 1.805436 | 0.912733 | 3.287 | 0.662461 | 0.482606 | 11.504931 | 0.688116 | [
-1,
-1
] | [
2,
7
] | ||||
CCC(=O)N1CCC[C@H]1C(=O)NCCn1cnnn1 | O=C(NCCn1cnnn1)[C@@H]1CCCN1 | [C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=N][Ring1][Branch1] | [O][=C][Branch1][O][N][C][C][N][C][=N][N][=N][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1] | 0.752093 | 7.791018 | 2.873598 | 0.607543 | -0.8097 | 0.160703 | 0.752093 | 7.791018 | 0.223877 | [
-1,
-1
] | [
8,
13
] | ||||
O=C(Cc1ccc(O)c(F)c1)N(C/C=C/c1ccccc1)C1CC1 | O=C(Cc1ccccc1)N(C/C=C/c1ccccc1)C1CC1 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | 0.877925 | 10.465663 | 2.302766 | 0.770638 | 3.7782 | 0.722622 | 0.877925 | 10.465663 | 0.558208 | [
1,
12
] | [
2,
11
] | CC(=O)N(C/C=C/c1ccccc1)C1CC1 | O=C(Cc1ccc(O)c(F)c1)NC1CC1 | Oc1ccccc1F | C/C=C/c1ccccc1 |
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O | O=C1NCCN(C(=O)[C@H]2CCCO2)C[C@H]1Cc1cccc(-c2ccccc2)c1 | [C][=C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][=N][=O] | [O][=C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C@H1][Ring1][=C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] | 0.608072 | 7.611533 | 3.348083 | 0.471976 | 3.5567 | 0.695493 | 0.608072 | 7.611533 | 0.201442 | [
6,
16
] | [
6,
16
] | C=CCN1CCNC[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O | C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](C)C1=O | O=C[C@H]1CCCO1 | COc1cccc(-c2ccccc2)c1 |
Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NC1CCCCC1 | O=C(CSc1nnc(CNC(=O)c2ccccc2)[nH]1)NC1CCCCC1 | [C][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#C][N][C][C][C][C][C][C][Ring1][=Branch1] | 0.670738 | 7.999903 | 2.170606 | 0.808398 | 2.9395 | 0.619899 | 0.670738 | 7.999903 | 0.249988 | [
3,
18
] | [
4,
18
] | Cn1c(CN)nnc1SCC(=O)NC1CCCCC1 | CSc1nnc(CNC(=O)c2ccccc2Cl)n1C | O=Cc1ccccc1Cl | O=CNC1CCCCC1 |
Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1 | O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1 | [C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.29167 | 8.694479 | 1.994886 | 0.858604 | 3.3653 | 0.672051 | 0.29167 | 8.694479 | 0.33681 | [
6,
15
] | [
2,
19
] | Cn1cnnc1-c1ccc([N+](=O)[O-])cc1 | Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1 | O=C(CS)c1ccccc1 | O=[NH+][O-] |
Cc1cc(F)ccc1NC(=O)C1CCC1 | O=C(Nc1ccccc1)C1CCC1 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | 0.793351 | 8.124901 | 1.568064 | 0.980553 | 2.87272 | 0.61172 | 0.793351 | 8.124901 | 0.265613 | [
-1,
-1
] | [
7,
10
] | NC(=O)C1CCC1 | Cc1cc(F)ccc1NC=O | Cc1cccc(F)c1 | C1CCC1 |
CCn1cc(CN(C)S(=O)(=O)c2c(C)nn(C(F)F)c2C)c(C)n1 | O=S(=O)(NCc1cn[nH]c1)c1cn[nH]c1 | [C][C][N][C][=C][Branch2][Ring1][#C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | 0.79094 | 8.008559 | 2.87078 | 0.608349 | 2.24056 | 0.534294 | 0.79094 | 8.008559 | 0.25107 | [
4,
10
] | [
4,
10
] | Cc1nn(C(F)F)c(C)c1S(=O)(=O)N(C)C | CCn1cc(CN(C)[SH](=O)=O)c(C)n1 | CCn1ccc(C)n1 | Cc1cc(C)n(C(F)F)n1 |
Cc1cc(C)cc(NC(=[NH2+])NC2CC2)c1 | [NH2+]=C(Nc1ccccc1)NC1CC1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][N][C][=Branch1][C][=NH2+1][N][C][C][C][Ring1][Ring1][=C][Ring1][=C] | [NH2+1][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | 0.487428 | 9.007697 | 2.804211 | 0.627368 | 0.58244 | 0.33121 | 0.487428 | 9.007697 | 0.375962 | [
-1,
-1
] | [
6,
9
] | NC(=[NH2+])NC1CC1 | Cc1cc(C)cc(NC=[NH2+])c1 | Cc1cccc(C)c1 | NC1CC1 |
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1ccc(N2CCOCC2)cc1 | O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(N2CCOCC2)cc1 | [O][=C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][=Branch1][=Branch1][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | [O][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | 0.563275 | 7.427083 | 2.217016 | 0.795138 | 4.2395 | 0.779121 | 0.563275 | 7.427083 | 0.178385 | [
15,
19
] | [
15,
19
] | ||||
CCCCCCCCCCNC(=O)c1cccc(OC)c1 | c1ccccc1 | [C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.606645 | 8.696327 | 1.625109 | 0.964255 | 4.5657 | 0.819074 | 0.606645 | 8.696327 | 0.337041 | [
6,
12
] | [
6,
12
] | CCCNC(=O)c1cccc(OC)c1 | CCCCCCCCCCNC=O | CCCCCCC | COc1ccccc1 |
COC(=O)[N-]C(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc(C)c1C | O=C(Nc1cccs1)[C@@H]1COc2ccccc2O1 | [C][O][C][=Branch1][C][=O][N-1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][S][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | 0.862265 | 6.618002 | 3.596611 | 0.400968 | 3.42374 | 0.679208 | 0.862265 | 6.618002 | 0.07725 | [
6,
11
] | [
6,
11
] | Cc1cc(NC(=O)[C@@H]2COc3ccccc3O2)sc1C | COC(=O)[N-]C(=O)c1c(NC=O)sc(C)c1C | COC(=O)[N-]C=O | c1ccc2c(c1)OCCO2 |
CC[C@H](NS(=O)(=O)C1CC1)c1cc(C)ccn1 | O=S(=O)(NCc1ccccn1)C1CC1 | [C][C][C@H1][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | 0.873024 | 8.877914 | 3.018694 | 0.566087 | 1.92292 | 0.49539 | 0.873024 | 8.877914 | 0.359739 | [
-1,
-1
] | [
6,
9
] | CC[C@H](N[SH](=O)=O)c1cc(C)ccn1 | CCCNS(=O)(=O)C1CC1 | C1CC1 | Cc1ccncc1 |
CS(=O)(=O)c1ccc(-c2cncc(C(=O)[O-])n2)cc1 | c1ccc(-c2cnccn2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | [C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N] | 0.776938 | 8.22574 | 2.535517 | 0.704138 | -0.0894 | 0.248924 | 0.776938 | 8.22574 | 0.278218 | [
-1,
-1
] | [
3,
7
] | O=C([O-])c1cncc(-c2ccccc2)n1 | CS(=O)(=O)c1ccccc1 | C[SH](=O)=O | O=C([O-])c1cnccn1 |
CCCCc1nc(C[N@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)no1 | O=C(C[NH2+]Cc1ncon1)Nc1ccccc1 | [C][C][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N@H1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][C][NH2+1][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.74644 | 6.688581 | 3.668686 | 0.380375 | 2.3724 | 0.550442 | 0.74644 | 6.688581 | 0.086073 | [
7,
13
] | [
7,
13
] | C[NH2+]CC(=O)Nc1c(Cl)cccc1Cl | CCCCc1nc(C[N@H+](C)CC(N)=O)no1 | CCCCc1nc(C)no1 | Clc1cccc(Cl)c1 |
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C3CCCCCCC3)CC2)cc1 | O=S(=O)(c1ccccc1)N1CC[NH+](C2CCCCCCC2)CC1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][=C] | 0.633096 | 9.201514 | 3.287297 | 0.489344 | 1.5969 | 0.45546 | 0.633096 | 9.201514 | 0.400189 | [
6,
13
] | [
2,
9
] | O=S(=O)(c1ccccc1)N1CC[NH+](C2CCCCCCC2)CC1 | O=[N+]([O-])c1ccc([SH](=O)=O)cc1 | O=[NH+][O-] | C1CCCC([NH+]2CCNCC2)CCC1 |
CNC(=O)C[C@@H](C)N(C)C(=O)Nc1ccnn1C1CCCC1 | c1cnn(C2CCCC2)c1 | [C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | [C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2] | 0.872789 | 8.392576 | 3.11731 | 0.537911 | 1.9865 | 0.503177 | 0.872789 | 8.392576 | 0.299072 | [
-1,
-1
] | [
4,
10
] | CCN(C)C(=O)Nc1ccnn1C1CCCC1 | CNC(=O)C[C@@H](C)N(C)C=O | CNC(C)=O | Nc1ccnn1C1CCCC1 |
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2 | O=C(c1n[nH]c2c1C[C@H]([NH2+]Cc1ccccc1)CC2)N1CCSCC1 | [C][=C][C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C@@H1][Branch1][=N][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S] | [O][=C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][C@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][S][C][C][Ring1][=Branch1] | 0.685704 | 7.60738 | 3.875718 | 0.321224 | 1.8876 | 0.491064 | 0.685704 | 7.60738 | 0.200923 | [
5,
18
] | [
5,
18
] | C=CCn1ncc2c1CC[C@@H]([NH2+]Cc1ccccc1OC)C2 | C=CCn1nc(C(=O)N2CCSCC2)c2c1CCCC2 | O=CN1CCSCC1 | COc1ccccc1C[NH3+] |
CCOC(=O)CCCN(C)C(=O)c1ccc2nc(Cl)oc2c1 | c1ccc2ocnc2c1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][Cl][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | [C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.763849 | 11.262144 | 2.445281 | 0.72992 | 2.8965 | 0.614633 | 0.763849 | 11.262144 | 0.657768 | [
5,
11
] | [
5,
11
] | CCN(C)C(=O)c1ccc2nc(Cl)oc2c1 | CCOC(=O)CCCN(C)C=O | CCOC(C)=O | Clc1nc2ccccc2o1 |
COc1cc(CNC(=O)COc2ccc(Br)cc2)cc(OC)c1OC | O=C(COc1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.7245 | 6.699903 | 1.844671 | 0.901523 | 3.1701 | 0.648143 | 0.7245 | 6.699903 | 0.087488 | [
4,
10
] | [
4,
10
] | CNC(=O)COc1ccc(Br)cc1 | COc1cc(CNC(=O)CO)cc(OC)c1OC | COc1cccc(OC)c1OC | Brc1ccccc1 |
COc1cccc(C2=NN(c3ccc(C)cc3C)[C@@H](C(F)(F)F)C2)c1 | c1ccc(C2=NN(c3ccccc3)CC2)cc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | [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][=C][Ring1][P] | 0.791454 | 11.068475 | 2.909634 | 0.597247 | 4.85734 | 0.854794 | 0.791454 | 11.068475 | 0.633559 | [
6,
9
] | [
6,
9
] | Cc1ccc(N2N=CC[C@@H]2C(F)(F)F)c(C)c1 | COc1cccc(C2=NN[C@@H](C(F)(F)F)C2)c1 | COc1ccccc1 | Cc1cccc(C)c1 |
Cc1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1C | O=C(N1CCOCC1)N1CCN(c2ccccc2)CC1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2][C] | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | 0.794564 | 9.715559 | 2.034161 | 0.847383 | 1.87764 | 0.489844 | 0.794564 | 9.715559 | 0.464445 | [
5,
9
] | [
5,
9
] | O=C(N1CCNCC1)N1CCOCC1 | Cc1cccc(N2CCNCC2)c1C | Cc1ccccc1C | O=CN1CCOCC1 |
COc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 | O=C(NCc1nc(-c2ccccc2)no1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=N][O][C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | 0.564584 | 6.662798 | 2.649283 | 0.671634 | 2.77072 | 0.599227 | 0.564584 | 6.662798 | 0.08285 | [
5,
21
] | [
9,
18
] | CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | COc1ccc(-c2noc(CNC(=O)[C@H]3CCCNC3)n2)cc1 | COc1ccc(-c2ncon2)cc1 | Cc1ccc([SH](=O)=O)cc1 |
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)c1 | O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)N1Cc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][Ring1][=C][=C][Ring2][Ring1][#C] | [O][=C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.472649 | 6.324164 | 3.066172 | 0.552522 | 4.655 | 0.830011 | 0.472649 | 6.324164 | 0.04052 | [
6,
21
] | [
6,
21
] | ||||
Cc1cc2sc(NC(=S)NC(=O)Cc3ccccc3)nc2cc1Cl | O=C(Cc1ccccc1)NC(=S)Nc1nc2ccccc2s1 | [C][C][=C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][Cl] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | 0.669456 | 9.486243 | 2.161219 | 0.81108 | 4.31382 | 0.788224 | 0.669456 | 9.486243 | 0.43578 | [
5,
11
] | [
5,
11
] | ||||
C=CCN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][=C][C][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][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] | 0.725546 | 7.377872 | 2.054897 | 0.841458 | 3.77502 | 0.722233 | 0.725546 | 7.377872 | 0.172234 | [
3,
15
] | [
3,
15
] | C=CCNS(=O)(=O)c1ccc(C)cc1 | C=CCN(c1ccccc1OCC)[SH](=O)=O | CCOc1ccccc1 | Cc1ccccc1 |
Cc1ccccc1CN(C(=O)NCc1nccn1C)C1CCCCC1 | O=C(NCc1ncc[nH]1)N(Cc1ccccc1)C1CCCCC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | 0.900512 | 6.225331 | 2.289207 | 0.774512 | 3.77302 | 0.721988 | 0.900512 | 6.225331 | 0.028166 | [
6,
11
] | [
7,
10
] | Cn1ccnc1CNC(=O)NC1CCCCC1 | Cc1ccccc1CN(C=O)C1CCCCC1 | Cc1ccccc1C | Cn1ccnc1CN |
CCOC(=O)CCCn1ncnc1Br | c1nc[nH]n1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Br] | [C][N][=C][NH1][N][=Ring1][Branch1] | 0.752116 | 8.630113 | 2.588897 | 0.688887 | 1.3839 | 0.429372 | 0.752116 | 8.630113 | 0.328764 | [
-1,
-1
] | [
2,
6
] | O=CCCCn1ncnc1Br | CCOC(=O)CC | CCO | Cn1ncnc1Br |
COC(=O)C[C@H](C)NC(=O)Cc1cc(Cl)ccc1Cl | c1ccccc1 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.850773 | 9.436036 | 2.457025 | 0.726564 | 2.6037 | 0.578771 | 0.850773 | 9.436036 | 0.429505 | [
-1,
-1
] | [
4,
10
] | CCNC(=O)Cc1cc(Cl)ccc1Cl | COC(=O)C[C@H](C)NC(C)=O | COC(C)=O | Clc1ccc(Cl)cc1 |
O=C(CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)N1CC(CO)C1 | O=C(CCc1c(-c2ccccc2)[nH]c2ccccc12)N1CCC1 | [O][=C][Branch2][Ring1][=N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][S][Ring1][#Branch1][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][#Branch2][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][C][C][Ring1][Ring2] | 0.739765 | 6.052363 | 2.2465 | 0.786714 | 3.3573 | 0.671071 | 0.739765 | 6.052363 | 0.006545 | [
1,
5
] | [
3,
5
] | ||||
NS(=O)(=O)c1ccc(CNC(=O)Cn2ccc3c(Cl)cccc32)cc1 | O=C(Cn1ccc2ccccc21)NCc1ccccc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.713587 | 7.314476 | 2.070691 | 0.836945 | 2.2585 | 0.536491 | 0.713587 | 7.314476 | 0.16431 | [
-1,
-1
] | [
3,
11
] | O=C(Cn1ccc2c(Cl)cccc21)NCc1ccccc1 | NS(=O)(=O)c1ccc(CNC=O)cc1 | N[SH](=O)=O | Cn1ccc2c(Cl)cccc21 |
COc1cccc([C@@H]2CCN2C(=O)c2nc3ccccc3[nH]2)c1 | O=C(c1nc2ccccc2[nH]1)N1CC[C@H]1c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.80836 | 10.339046 | 2.599717 | 0.685795 | 3.1587 | 0.646747 | 0.80836 | 10.339046 | 0.542381 | [
6,
12
] | [
6,
12
] | O=C(c1nc2ccccc2[nH]1)N1CCC1 | COc1cccc([C@@H]2CCN2C=O)c1 | COc1ccccc1 | c1ccc2[nH]cnc2c1 |
C[NH+]1CCN(c2cc(NC(=O)c3cccc(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1 | O=C(Nc1cccc(N2CC[NH2+]CC2)c1)c1ccccc1 | [C][NH1+1][C][C][N][Branch2][Ring2][Ring1][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][Cl][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.599822 | 7.242111 | 3.134619 | 0.532966 | 2.4886 | 0.564674 | 0.599822 | 7.242111 | 0.155264 | [
4,
8
] | [
4,
7
] | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1 | C[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 | C[NH+]1CCNCC1 | NC(=O)c1cccc(Cl)c1 |
CCCC[C@H](CC)CNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 | O=C(c1ccccc1)N1CCCCC1 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 0.61444 | 7.006195 | 2.72464 | 0.650103 | 4.062 | 0.757381 | 0.61444 | 7.006195 | 0.125774 | [
7,
18
] | [
7,
18
] | COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCC(C)CC1 | CCCC[C@H](CC)CNS(=O)(=O)c1ccc(OC)cc1 | CCCC[C@@H](C)CC | CC1CCN(C=O)CC1 |
CC(C)CC(=O)N1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C)C2 | O=S1(=O)NCC2(CCNCC2)COc2ccccc21 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P] | [O][=S][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | 0.789915 | 8.488008 | 3.370883 | 0.465462 | 2.3544 | 0.548237 | 0.789915 | 8.488008 | 0.311001 | [
-1,
-1
] | [
2,
5
] | ||||
COc1ccnc(N[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)n1 | O=C1C[C@@H](Nc2ncccn2)CN1c1ccccc1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | [O][=C][C][C@@H1][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.936996 | 10.133645 | 2.743917 | 0.644595 | 2.356 | 0.548433 | 0.936996 | 10.133645 | 0.516706 | [
6,
12
] | [
7,
12
] | O=C1CCCN1c1cccc(Cl)c1 | COc1ccnc(N[C@H]2CNC(=O)C2)n1 | COc1ccnc(N)n1 | Clc1ccccc1 |
CCOc1ccccc1NC(=O)c1nn(CC)cc1[N+](=O)[O-] | O=C(Nc1ccccc1)c1cc[nH]n1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | 0.652461 | 7.602618 | 2.127471 | 0.820723 | 2.4622 | 0.56144 | 0.652461 | 7.602618 | 0.200327 | [
-1,
-1
] | [
9,
18
] | CCn1cc([N+](=O)[O-])c(C=O)n1 | CCOc1ccccc1NC(=O)c1ccn(CC)n1 | CCOc1ccccc1N | O=[NH+][O-] |
[NH3+]CCc1nnc(SC/C=C/c2ccccc2)o1 | C(=C/c1ccccc1)\CSc1nnco1 | [NH3+1][C][C][C][=N][N][=C][Branch1][=N][S][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C] | [C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][S][C][=N][N][=C][O][Ring1][Branch1] | 0.803981 | 8.597507 | 3.039339 | 0.560189 | 1.6595 | 0.463127 | 0.803981 | 8.597507 | 0.324688 | [
-1,
-1
] | [
2,
9
] | C(=C/c1ccccc1)\CSc1nnco1 | CCSc1nnc(CC[NH3+])o1 | CC[NH3+] | Cc1ccccc1 |
COc1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1 | O=C(CNC(=O)c1ccc(OCc2ccccc2)cc1)Nc1ccccc1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.573122 | 8.085422 | 1.871182 | 0.893948 | 4.25954 | 0.781576 | 0.573122 | 8.085422 | 0.260678 | [
4,
22
] | [
8,
22
] | CNC(=O)c1ccc(OCc2ccccc2)c(OC)c1 | COc1cccc(C(=O)NCC(=O)Nc2c(C)cccc2C)c1 | Cc1cccc(C)c1NC=O | OCc1ccccc1 |
COc1ccc(OC)c(C(=O)OCC(=O)c2ccc(C(C)C)cc2)c1 | O=C(COC(=O)c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.564559 | 7.664302 | 1.815259 | 0.909926 | 3.8669 | 0.733486 | 0.564559 | 7.664302 | 0.208038 | [
8,
14
] | [
8,
14
] | CC(C)c1ccc(C(=O)COC=O)cc1 | COc1ccc(OC)c(C(=O)OCC=O)c1 | COc1ccc(OC)cc1 | CC(C)c1ccccc1 |
CSc1nc2nc(C)c(CCC(=O)NCc3nc(C)cs3)c(C)n2n1 | O=C(CCc1cnc2ncnn2c1)NCc1nccs1 | [C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1] | [O][=C][Branch1][S][C][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1] | 0.665415 | 8.567222 | 2.679532 | 0.662991 | 2.47696 | 0.563248 | 0.665415 | 8.567222 | 0.320903 | [
8,
14
] | [
8,
13
] | CCC(=O)NCc1nc(C)cs1 | CSc1nc2nc(C)c(CCC(N)=O)c(C)n2n1 | CSc1nc2nc(C)cc(C)n2n1 | Cc1csc(C)n1 |
N#Cc1ccc(Sc2nnc(NCCc3cccs3)s2)nc1 | c1ccc(Sc2nnc(NCCc3cccs3)s2)nc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][N][=C][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][Branch1][S][C][=N][N][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][N][=C][Ring2][Ring1][Ring2] | 0.734524 | 9.199107 | 2.644153 | 0.673099 | 3.67208 | 0.709625 | 0.734524 | 9.199107 | 0.399888 | [
5,
10
] | [
5,
11
] | Sc1nnc(NCCc2cccs2)s1 | N#Cc1ccc(Sc2nnc(N)s2)nc1 | N#Cc1cccnc1 | CCc1cccs1 |
COc1ccc([C@@H](C)NC(=O)CSCc2cccc(Cl)c2)cc1OC | O=C(CSCc1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | [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] | 0.734754 | 7.652257 | 2.379769 | 0.748637 | 4.4678 | 0.807083 | 0.734754 | 7.652257 | 0.206532 | [
5,
12
] | [
5,
13
] | CCNC(=O)CSCc1cccc(Cl)c1 | COc1ccc([C@@H](C)NC(=O)CSC)cc1OC | COc1ccccc1OC | Clc1ccccc1 |
CCc1n[nH]c(C(=O)N(CCOC)CC2CC[NH+](Cc3ccccc3F)CC2)c1C | O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1ccn[nH]1 | [C][C][C][=N][NH1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=C][Ring2][Ring1][O][C] | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=N][NH1][Ring1][Branch1] | 0.656139 | 7.33159 | 3.711324 | 0.368193 | 2.00332 | 0.505237 | 0.656139 | 7.33159 | 0.166449 | [
5,
17
] | [
7,
17
] | COCCNCC1CC[NH+](Cc2ccccc2F)CC1 | CCc1n[nH]c(C(=O)N(CCOC)CC2CC[NH2+]CC2)c1C | CCc1n[nH]c(C=O)c1C | Cc1ccccc1F |
CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21 | O=C(Nc1ccc2c(c1)NCC2)c1cccnc1 | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][Ring2][Ring1][Branch1] | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | 0.846804 | 7.75579 | 2.40811 | 0.74054 | 3.6314 | 0.704642 | 0.846804 | 7.75579 | 0.219474 | [
-1,
-1
] | [
2,
11
] | ||||
N/C(=[NH+]/O)c1cc(OCc2ccccc2C(F)(F)F)ccn1 | c1ccc(COc2ccncc2)cc1 | [N][/C][=Branch1][Ring1][=NH1+1][/O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][O][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.338321 | 9.534744 | 2.941271 | 0.588208 | 0.8545 | 0.364532 | 0.338321 | 9.534744 | 0.441843 | [
-1,
-1
] | [
3,
8
] | FC(F)(F)c1ccccc1COc1ccncc1 | COc1ccnc(/C(N)=[NH+]\O)c1 | N/C=[NH+]/O | FC(F)(F)c1ccccc1 |
CN(Cc1cccc(C#N)c1)c1ncnc2c1C[N@H+](C)CC2 | c1ccc(CNc2ncnc3c2C[NH2+]CC3)cc1 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N@H1+1][Branch1][C][C][C][C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][P][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 0.898315 | 9.169987 | 3.985143 | 0.289959 | 0.55548 | 0.327908 | 0.898315 | 9.169987 | 0.396248 | [
-1,
-1
] | [
2,
10
] |
Subsets and Splits