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
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(OCCC[NH+]2CCN(C)CC2)c(Cc2ccccc2)c1 | c1ccc(Cc2ccccc2OCCC[NH+]2CCNCC2)cc1 | [C][C][=C][C][=C][Branch1][S][O][C][C][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | 0.778974 | 8.613376 | 3.113576 | 0.538978 | 2.18502 | 0.527492 | 0.778974 | 8.613376 | 0.326672 | [
4,
16
] | [
8,
16
] | ||||
O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccccc1 | O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1ccccc1 | [O][=C][Branch2][Ring1][=C][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][=C][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.760273 | 8.109438 | 2.688772 | 0.660351 | 3.4755 | 0.685548 | 0.760273 | 8.109438 | 0.26368 | [
1,
10
] | [
1,
7
] | N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1 | O=C(N[C@H]1CCCNC1)c1ccccc1 | O=Cc1ccccc1 | c1ccc(-c2cc[nH]n2)cc1 |
Cc1ccc(-c2nc(CNC(=O)NCC[C@@H]3CCCCO3)co2)cc1 | O=C(NCC[C@@H]1CCCCO1)NCc1coc(-c2ccccc2)n1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][N][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | 0.842592 | 8.259018 | 2.75334 | 0.641903 | 3.40842 | 0.677332 | 0.842592 | 8.259018 | 0.282377 | [
4,
14
] | [
4,
12
] | O=C(NCC[C@@H]1CCCCO1)NCc1cocn1 | Cc1ccc(-c2nc(CNC(N)=O)co2)cc1 | Cc1ccccc1 | CC[C@@H]1CCCCO1 |
C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 | O=C(NCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [C][C@@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | 0.7047 | 8.865742 | 2.470828 | 0.72262 | 3.8683 | 0.733657 | 0.7047 | 8.865742 | 0.358218 | [
1,
12
] | [
4,
11
] | O=S(=O)(Cc1ccc(Br)cc1)N1CCCCC1 | C[C@@H](NC(=O)C1CCN([SH](=O)=O)CC1)c1ccccc1 | C[C@@H](NC=O)c1ccccc1 | Cc1ccc(Br)cc1 |
CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)(C)C | c1ccccc1 | [C][C][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.821303 | 8.20543 | 3.201817 | 0.513767 | 1.3373 | 0.423664 | 0.821303 | 8.20543 | 0.275679 | [
-1,
-1
] | [
4,
13
] | CC(C)(C)NS(=O)(=O)c1cccc(C(=O)[O-])c1 | CC[C@H](C)Nc1ccc(C(=O)[O-])cc1 | CC[C@H](C)N | CC(C)(C)N[SH](=O)=O |
O=C(Cc1ccccc1F)Nc1ccccc1C(=O)NCc1cccnc1 | O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | 0.705657 | 8.455434 | 1.850511 | 0.899854 | 3.3319 | 0.66796 | 0.705657 | 8.455434 | 0.306929 | [
9,
16
] | [
1,
16
] | O=CNc1ccccc1C(=O)NCc1cccnc1 | O=C(Cc1ccccc1F)Nc1ccccc1 | Cc1ccccc1F | O=CNCc1cccnc1 |
CN(C)c1cccc2c([S@@](=O)[O-])cccc12 | c1ccc2ccccc2c1 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][S@@][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=N][Ring1][=Branch2] | [C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0.74767 | 8.775524 | 3.138069 | 0.53198 | 2.1438 | 0.522443 | 0.74767 | 8.775524 | 0.346941 | [
-1,
-1
] | [
2,
8
] | O=[S@@]([O-])c1cccc2ccccc12 | CN(C)c1cccc2ccccc12 | CNC | O=[SH][O-] |
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2)cc1Cl | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Cl] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.695795 | 7.000036 | 2.4403 | 0.731343 | 2.0563 | 0.511726 | 0.695795 | 7.000036 | 0.125004 | [
5,
13
] | [
5,
13
] | O=C([O-])CN(c1ccc(Br)cc1)[SH](=O)=O | COc1ccc(S(=O)(=O)NCC(=O)[O-])cc1Cl | COc1ccccc1Cl | Brc1ccccc1 |
CC(C)Nc1ncc(-c2cccnc2)c(C2CC[NH+](Cc3cnc(C(C)C)nc3)CC2)n1 | c1cncc(-c2cncnc2C2CC[NH+](Cc3cncnc3)CC2)c1 | [C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][O][C][C][C][NH1+1][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][Ring1][S][=N][Ring2][Ring1][N] | [C][=C][N][=C][C][Branch2][Ring1][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch2] | 0.596621 | 6.298539 | 3.705005 | 0.369999 | 3.2348 | 0.656067 | 0.596621 | 6.298539 | 0.037317 | [
14,
18
] | [
14,
18
] | CC(C)c1ncc(C[NH+]2CCCCC2)cn1 | CC(C)Nc1ncc(-c2cccnc2)c(C2CC[NH2+]CC2)n1 | CC(C)Nc1ncc(-c2cccnc2)cn1 | Cc1cnc(C(C)C)nc1 |
CNC(=O)C[C@]1(O)CCC[N@@H+](Cc2ccc(C#N)cc2Cl)C1 | c1ccc(C[NH+]2CCCCC2)cc1 | [C][N][C][=Branch1][C][=O][C][C@][Branch1][C][O][C][C][C][N@@H1+1][Branch1][#C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][Ring1][P] | [C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | 0.743821 | 7.687323 | 4.514759 | 0.13864 | 0.25758 | 0.291422 | 0.743821 | 7.687323 | 0.210915 | [
-1,
-1
] | [
4,
10
] | N#Cc1ccc(C[N@@H+]2CCC[C@@H](O)C2)c(Cl)c1 | CNC(=O)C[C@]1(O)CCC[NH2+]C1 | CNC(C)=O | Cc1ccc(C#N)cc1Cl |
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(C)(C)C)on1 | O=S(=O)([N-]c1ccon1)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N-1][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.836388 | 7.831897 | 3.316379 | 0.481034 | 4.0282 | 0.753242 | 0.836388 | 7.831897 | 0.228987 | [
-1,
-1
] | [
8,
12
] | CC(C)(C)c1cc([N-][SH](=O)=O)no1 | COc1ccc(Cl)cc1S([NH-])(=O)=O | COc1ccc(Cl)cc1 | CC(C)(C)c1ccno1 |
CCOc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1 | O=C(COC(=O)c1cccs1)Nc1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.830164 | 9.646999 | 1.833861 | 0.904611 | 3.25072 | 0.658017 | 0.830164 | 9.646999 | 0.455875 | [
6,
13
] | [
6,
13
] | Cc1ccc(C(=O)OCC(N)=O)s1 | CCOc1ccc(NC(=O)COC=O)cc1 | CCOc1ccccc1 | Cc1cccs1 |
CS[C@@H](C)c1nnc(-c2cccc(Cl)c2)o1 | c1ccc(-c2nnco2)cc1 | [C][S][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] | [C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | 0.834892 | 10.257247 | 2.812775 | 0.624922 | 3.814 | 0.727007 | 0.834892 | 10.257247 | 0.532156 | [
-1,
-1
] | [
3,
7
] | Clc1cccc(-c2nnco2)c1 | CS[C@@H](C)c1nnco1 | CCSC | Clc1ccccc1 |
N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH+]3C2CC2)cc1 | O=C(Nc1ccccc1)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][NH1+1][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | [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][Ring1][Ring1] | 0.793168 | 7.303384 | 5.195682 | 0 | 1.81058 | 0.481631 | 0.793168 | 7.303384 | 0.162923 | [
-1,
-1
] | [
9,
18
] | C1C[C@H]2CCC[C@@H](C1)[NH+]2C1CC1 | N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH2+]3)cc1 | N#Cc1ccc(NC(N)=O)cc1 | C1CC1 |
O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)CC1 | O=C(c1ccco1)N1CCN(C(=O)c2cnn3ccc(-c4ccccc4)nc23)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][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][C][C][Ring2][Ring1][O] | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][#C][Ring1][N][C][C][Ring2][Ring1][#Branch1] | 0.457907 | 6.842729 | 2.483594 | 0.718973 | 3.6063 | 0.701568 | 0.457907 | 6.842729 | 0.105341 | [
6,
23
] | [
12,
23
] | FC(F)(F)c1cc(-c2ccccc2)nc2ccnn12 | O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)ccnc23)CC1 | O=CN1CCN(C(=O)c2ccco2)CC1 | c1ccccc1 |
CC(=O)c1ccccc1-c1ccc2ncnc(NCCO)c2c1 | c1ccc(-c2ccc3ncncc3c2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][N][=C][Branch1][Branch1][N][C][C][O][C][Ring1][#Branch2][=C][Ring1][=C] | [C][=C][C][=C][Branch1][#C][C][=C][C][=C][N][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S] | 0.708907 | 13.410758 | 2.118815 | 0.823196 | 2.9036 | 0.615502 | 0.708907 | 13.410758 | 0.926345 | [
-1,
-1
] | [
8,
16
] | OCCNc1ncnc2ccccc12 | CC(=O)c1ccccc1-c1ccc2ncncc2c1 | CC(=O)c1ccccc1 | NCCO |
CC[C@@H](c1ccc2c(Br)c(OC)ccc2c1)C(C)(C)[NH3+] | c1ccc2ccccc2c1 | [C][C][C@@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][Branch1][C][C][Branch1][C][C][NH3+1] | [C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0.89499 | 8.821815 | 3.291403 | 0.48817 | 4.125 | 0.765098 | 0.89499 | 8.821815 | 0.352727 | [
-1,
-1
] | [
2,
15
] | ||||
COc1cccc2nc(C[C@@H]3C[N@H+](Cc4ccccc4)CC[C@H]3CC(=O)[O-])[nH]c12 | c1ccc(C[N@@H+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1 | [C][O][C][=C][C][=C][C][N][=C][Branch2][Ring1][O][C][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][O-1][NH1][C][Ring2][Ring1][O][=Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | 0.626856 | 10.153548 | 4.617406 | 0.109313 | 0.9752 | 0.379315 | 0.626856 | 10.153548 | 0.519194 | [
8,
12
] | [
9,
22
] | O=C([O-])CC1CC[NH+](Cc2ccccc2)CC1 | COc1cccc2nc(C[C@H]3CCC[N@@H+](Cc4ccccc4)C3)[nH]c12 | COc1cccc2nc(C)[nH]c12 | CC(=O)[O-] |
COc1cccc(-c2nc3c([nH]2)CCN(C(=O)N2CCOCC2)C3)c1 | O=C(N1CCOCC1)N1CCc2[nH]c(-c3ccccc3)nc2C1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][#C] | 0.904795 | 10.140044 | 2.566438 | 0.695303 | 1.8956 | 0.492044 | 0.904795 | 10.140044 | 0.517506 | [
6,
14
] | [
6,
14
] | O=C(N1CCOCC1)N1CCc2[nH]cnc2C1 | COc1cccc(-c2nc3c([nH]2)CCNC3)c1 | COc1ccccc1 | O=CN1CCOCC1 |
COc1cccc(C[N@H+]2CC[C@@H](Cc3cccc(CO)c3)C2)c1OC | c1ccc(C[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N@H1+1][C][C][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch1][O][C] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][C@@H1][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | 0.80696 | 10.242974 | 3.89419 | 0.315946 | 1.8436 | 0.485675 | 0.80696 | 10.242974 | 0.530372 | [
6,
11
] | [
6,
11
] | C[N@H+]1CC[C@@H](Cc2cccc(CO)c2)C1 | COc1cccc(C[NH+]2CCCC2)c1OC | COc1ccccc1OC | Cc1cccc(CO)c1 |
O=C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1Cc1ccccc1 | O=C1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)ON1Cc1ccccc1 | [O][=C][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][O][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.785973 | 7.91508 | 3.053092 | 0.556259 | 2.7131 | 0.59217 | 0.785973 | 7.91508 | 0.239385 | [
6,
20
] | [
6,
20
] | O=C1CC2(CCNCC2)ON1Cc1ccccc1 | O=C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1 | O=[SH](=O)c1ccc(F)cc1 | Cc1ccccc1 |
CNC(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C | c1n[nH]cc1[C@@H]1COCCN1 | [C][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | [C][=N][NH1][C][=C][Ring1][Branch1][C@@H1][C][O][C][C][N][Ring1][=Branch1] | 0.802063 | 7.732449 | 3.196445 | 0.515301 | 0.74964 | 0.351688 | 0.802063 | 7.732449 | 0.216556 | [
-1,
-1
] | [
3,
9
] | Cc1nn(C)c(C)c1[C@@H]1COCCN1 | CNC(=O)N1CCOCC1 | CNC=O | Cc1cc(C)n(C)n1 |
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | O=C(CNC(=O)C1CCN(C(=O)c2ccccc2)CC1)Nc1ccccc1 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | [O][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.691641 | 7.912966 | 2.186621 | 0.803822 | 4.3081 | 0.787523 | 0.691641 | 7.912966 | 0.239121 | [
1,
21
] | [
2,
21
] | CN(C)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCNCC1 | O=CNc1ccccc1C(F)(F)F | O=Cc1ccc(Cl)cc1 |
COc1ccc(/C=C2/SC(=O)N(CCOc3ccccc3)C2=O)c(OC)c1 | O=C1S/C(=C/c2ccccc2)C(=O)N1CCOc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | [O][=C][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.675364 | 11.0667 | 2.075087 | 0.835689 | 3.8191 | 0.727631 | 0.675364 | 11.0667 | 0.633337 | [
5,
11
] | [
5,
11
] | C=C1SC(=O)N(CCOc2ccccc2)C1=O | COc1ccc(/C=C2/SC(=O)NC2=O)c(OC)c1 | COc1cccc(OC)c1 | CCOc1ccccc1 |
CC1(C)Cc2c(sc(NC(=O)C(=O)NCC[NH+]3CCOCC3)c2C(N)=O)CO1 | O=C(NCC[NH+]1CCOCC1)C(=O)Nc1cc2c(s1)COCC2 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][Ring1][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][Branch1][C][N][=O][C][O][Ring2][Ring1][O] | [O][=C][Branch1][N][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1] | 0.447044 | 7.541662 | 3.839206 | 0.331655 | -1.3319 | 0.096744 | 0.447044 | 7.541662 | 0.192708 | [
7,
13
] | [
7,
15
] | NC(=O)C(=O)NCC[NH+]1CCOCC1 | CCNC(=O)C(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2 | CC1(C)Cc2c(C(N)=O)csc2CO1 | C1COCC[NH2+]1 |
CCOC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1 | c1ccc(-c2ccco2)cc1 | [C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][O][Ring1][S] | [C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O] | 0.350583 | 9.076177 | 2.237954 | 0.789156 | 3.4397 | 0.681163 | 0.350583 | 9.076177 | 0.384522 | [
5,
10
] | [
6,
13
] | COc1ccc([N+](=O)[O-])cc1-c1ccco1 | CCOC(=O)/C=C/c1ccc(-c2ccccc2OC)o1 | C=CC(=O)OCC | O=[NH+][O-] |
Cc1cc(C(=O)Oc2ccc(-n3cncn3)cc2)c(C)o1 | O=C(Oc1ccc(-n2cncn2)cc1)c1ccoc1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][O][C][=Ring1][Branch1] | 0.545693 | 10.287231 | 2.226754 | 0.792356 | 2.69634 | 0.590117 | 0.545693 | 10.287231 | 0.535904 | [
-1,
-1
] | [
3,
10
] | O=COc1ccc(-n2cncn2)cc1 | Cc1cc(C(=O)Oc2ccccc2)c(C)o1 | Cc1ccc(C)o1 | c1nc[nH]n1 |
Cn1ccc(NC(=O)C[N@H+]2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)n1 | O=C(C[N@H+]1CCCC[C@@H]1c1n[nH]cc1-c1ccccc1)Nc1cc[nH]n1 | [C][N][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=C] | [O][=C][Branch2][Ring1][=Branch2][C][N@H1+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][NH1][N][=Ring1][Branch1] | 0.578771 | 6.616193 | 4.411956 | 0.168013 | 2.5776 | 0.575574 | 0.578771 | 6.616193 | 0.077024 | [
8,
19
] | [
8,
19
] | FC(F)(F)c1ccc(-c2c[nH]nc2[C@H]2CCCC[NH2+]2)cc1 | Cn1ccc(NC(=O)C[N@H+]2CCCC[C@@H]2c2cc[nH]n2)n1 | CC(=O)Nc1ccn(C)n1 | FC(F)(F)c1ccccc1 |
C[NH+](C)CCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CCC2(C)CC2)C1 | O=C(CCC1CC1)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 | [C][NH1+1][Branch1][C][C][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][=C] | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C][C][C@@H1][Branch1][Branch2][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][Ring1][O] | 0.751783 | 7.09362 | 4.798154 | 0.05767 | 1.1231 | 0.397429 | 0.751783 | 7.09362 | 0.136703 | [
5,
15
] | [
5,
10
] | CC1(CCC(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)CC1 | C[NH+](C)CCCn1cc[nH+]c1 | CCC[NH+](C)C | CC1(CCC(=O)N2CCCCC2)CC1 |
Cc1cccc(Nc2cncc([C@H]3CCC[N@@H+]3CCc3ccccc3)n2)n1 | c1ccc(CC[N@H+]2CCC[C@@H]2c2cncc(Nc3ccccn3)n2)cc1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=C][N][=C][C][Branch2][Ring1][C][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][=N][C][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][N][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch2] | 0.709714 | 7.67736 | 4.132745 | 0.247787 | 2.88612 | 0.613361 | 0.709714 | 7.67736 | 0.20967 | [
5,
17
] | [
11,
16
] | c1ccc(CC[NH+]2CCCC2)cc1 | Cc1cccc(Nc2cncc([C@H]3CCC[NH2+]3)n2)n1 | Cc1cccc(Nc2cnccn2)n1 | CCc1ccccc1 |
Cc1ccc(NC(=S)NCCc2ccccc2)cc1S(=O)(=O)N1CCCCCC1 | O=S(=O)(c1cccc(NC(=S)NCCc2ccccc2)c1)N1CCCCCC1 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][N][C][C][C][C][C][C][Ring1][#Branch1] | 0.674843 | 8.205266 | 2.040742 | 0.845502 | 4.08882 | 0.760666 | 0.674843 | 8.205266 | 0.275658 | [
9,
18
] | [
5,
18
] | Cc1ccc(N)cc1S(=O)(=O)N1CCCCCC1 | Cc1ccc(NC(=S)NCCc2ccccc2)cc1 | S=CNCCc1ccccc1 | O=[SH](=O)N1CCCCCC1 |
CC[C@H](CO)[NH+]1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 | O=C(Nc1ccccc1)N1CC[NH2+]CC1 | [C][C][C@H1][Branch1][Ring1][C][O][NH1+1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] | 0.777258 | 9.043682 | 3.917382 | 0.309319 | 1.15172 | 0.400935 | 0.777258 | 9.043682 | 0.38046 | [
-1,
-1
] | [
4,
10
] | Cc1ccc(NC(=O)N2CC[NH2+]CC2)cc1Cl | CC[C@H](CO)[NH+]1CCN(C=O)CC1 | CCCCO | Cc1ccc(N)cc1Cl |
CC(=O)N1CCC(c2cnc(CCC(=O)[O-])cn2)CC1 | c1cnc(C2CCNCC2)cn1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=C][N][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=N][Ring1][O][C][C][Ring1][P] | [C][=C][N][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=N][Ring1][N] | 0.765246 | 9.271213 | 2.939359 | 0.588754 | -0.115 | 0.245789 | 0.765246 | 9.271213 | 0.408902 | [
-1,
-1
] | [
6,
11
] | O=C([O-])CCc1cnccn1 | CC(=O)N1CCC(c2cnc(C)cn2)CC1 | CC(=O)N1CCCCC1 | CC(=O)[O-] |
COc1cc(-c2noc(CCC(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC | O=C(CCc1nc(-c2ccccc2)no1)Nc1ccccc1 | [C][O][C][=C][C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.599456 | 6.38774 | 2.157273 | 0.812208 | 3.95054 | 0.74373 | 0.599456 | 6.38774 | 0.048468 | [
4,
10
] | [
4,
12
] | Cc1ccc(NC(=O)CCc2ncno2)cc1C | COc1cc(-c2noc(CCC=O)n2)cc(OC)c1OC | COc1cccc(OC)c1OC | Cc1ccc(N)cc1C |
O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCCCC1 | O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | 0.779608 | 10.370346 | 2.227981 | 0.792006 | 3.9175 | 0.739683 | 0.779608 | 10.370346 | 0.546293 | [
5,
15
] | [
5,
15
] | O=C(c1cscn1)N1CCCCC1 | O=Cc1csc(-c2cc3ccccc3[nH]2)n1 | c1ccc2[nH]ccc2c1 | C1CCNCC1 |
CCOc1ccc(-c2ccc(C[N@H+]3C[C@H](Cc4cnccn4)[C@H](O)C3)o2)cc1 | c1ccc(-c2ccc(C[N@@H+]3CC[C@@H](Cc4cnccn4)C3)o2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][=N][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | 0.653442 | 9.498783 | 4.273503 | 0.207571 | 1.7536 | 0.474652 | 0.653442 | 9.498783 | 0.437348 | [
6,
14
] | [
10,
14
] | C[N@H+]1C[C@H](Cc2cnccn2)[C@H](O)C1 | CCOc1ccc(-c2ccc(C[N@H+]3CC[C@H](O)C3)o2)cc1 | CCOc1ccc(-c2ccco2)cc1 | Cc1cnccn1 |
CC(C)c1cc([C@H]2CCC[N@@H+]2Cc2nc(-c3ccco3)no2)no1 | c1coc(-c2noc(C[N@H+]3CCC[C@@H]3c3ccon3)n2)c1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][C@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][O][Ring2][Ring1][Branch1] | [C][=C][O][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][O][N][=Ring1][Branch1][=N][Ring1][S][=C][Ring2][Ring1][Branch1] | 0.773594 | 10.13429 | 4.607009 | 0.112283 | 2.361 | 0.549045 | 0.773594 | 10.13429 | 0.516786 | [
5,
11
] | [
5,
11
] | c1coc(-c2noc(C[NH+]3CCCC3)n2)c1 | CC(C)c1cc([C@H]2CCC[N@@H+]2C)no1 | CC(C)c1ccno1 | c1coc(-c2ncon2)c1 |
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][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] | 0.817085 | 9.043394 | 2.512958 | 0.710583 | 2.2789 | 0.53899 | 0.817085 | 9.043394 | 0.380424 | [
5,
14
] | [
6,
13
] | O=S(=O)(Nc1c(F)cccc1F)c1ccccc1 | CNC(=O)[C@@H](C)Oc1ccc([SH](=O)=O)cc1 | CNC(=O)[C@@H](C)O | Nc1c(F)cccc1F |
CCn1nc(C)c2c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc(C)nc21 | O=C(Nc1nc2ccccc2s1)c1ccnc2[nH]ncc12 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O] | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] | 0.533188 | 7.950281 | 2.471925 | 0.722307 | 3.33354 | 0.668161 | 0.533188 | 7.950281 | 0.243785 | [
-1,
-1
] | [
7,
16
] | CS(=O)(=O)c1ccc2nc(NC=O)sc2c1 | CCn1nc(C)c2c(C(=O)Nc3nc4ccccc4s3)cc(C)nc21 | CCn1nc(C)c2ccc(C)nc21 | C[SH](=O)=O |
C(=N\CCC[NH+]1CCOCC1)\c1c[nH]c2ccccc12 | C(=N\CCC[NH+]1CCOCC1)\c1c[nH]c2ccccc12 | [C][=Branch1][=N][=N][\C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | [C][=Branch1][=N][=N][\C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 0.615949 | 9.776392 | 3.89485 | 0.315757 | 0.892 | 0.369124 | 0.615949 | 9.776392 | 0.472049 | [
-1,
-1
] | [
4,
10
] | CCC/N=C\c1c[nH]c2ccccc12 | C=NCCC[NH+]1CCOCC1 | C1COCC[NH2+]1 | c1ccc2[nH]ccc2c1 |
Cc1cccc(CCCNC(=O)c2ccc(C[NH+]3CCCC3)cc2)c1 | O=C(NCCCc1ccccc1)c1ccc(C[NH+]2CCCC2)cc1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] | 0.748141 | 6.291307 | 2.996259 | 0.572497 | 2.53632 | 0.570518 | 0.748141 | 6.291307 | 0.036413 | [
6,
15
] | [
8,
15
] | NC(=O)c1ccc(C[NH+]2CCCC2)cc1 | Cc1cccc(CCCNC(=O)c2ccccc2)c1 | CCCc1cccc(C)c1 | C[NH+]1CCCC1 |
COc1ccc2nc(C)nc(NC[C@@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3)c2c1 | O=C1C[C@@H](CNc2ncnc3ccccc23)[C@@H](c2cn[nH]c2)N1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][N][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | [O][=C][C][C@@H1][Branch1][P][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][Ring2][Ring1][=Branch1] | 0.731138 | 8.09528 | 3.56556 | 0.40984 | 2.31182 | 0.543022 | 0.731138 | 8.09528 | 0.26191 | [
10,
19
] | [
10,
19
] | CN1C(=O)C[C@@H](CN)[C@H]1c1cnn(C)c1 | COc1ccc2nc(C)nc(NC[C@@H]3CC(=O)N(C)C3)c2c1 | COc1ccc2nc(C)ncc2c1 | Cn1cccn1 |
CC(=O)Nc1ccc2nc(NC(=S)NC(=O)C(C)(C)C)oc2c1 | c1ccc2ocnc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | [C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.730756 | 8.362605 | 2.506268 | 0.712495 | 2.6453 | 0.583866 | 0.730756 | 8.362605 | 0.295326 | [
-1,
-1
] | [
3,
12
] | ||||
COCCNC(=S)c1ccc(Cl)cc1 | c1ccccc1 | [C][O][C][C][N][C][=Branch1][C][=S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.632298 | 9.557995 | 1.964617 | 0.867252 | 2.2515 | 0.535634 | 0.632298 | 9.557995 | 0.444749 | [
-1,
-1
] | [
3,
6
] | NC(=S)c1ccc(Cl)cc1 | COCCNC=S | CCOC | Clc1ccccc1 |
COc1ccc(-c2nonc2NC(=O)COc2cccc(C)c2C)cc1OC | O=C(COc1ccccc1)Nc1nonc1-c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch2][O][C] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.667954 | 9.329091 | 2.218622 | 0.794679 | 3.38814 | 0.674848 | 0.667954 | 9.329091 | 0.416136 | [
5,
14
] | [
5,
14
] | Cc1cccc(OCC(=O)Nc2cnon2)c1C | COc1ccc(-c2nonc2NC(C)=O)cc1OC | COc1ccccc1OC | Cc1cccc(O)c1C |
CC(C)Cc1cn(C2CCN(c3cncc(C(=O)N4CCCC4)n3)CC2)nn1 | O=C(c1cncc(N2CCC(n3ccnn3)CC2)n1)N1CCCC1 | [C][C][Branch1][C][C][C][C][=C][N][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][N][=N][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][=N][C][=C][N][=C][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O][=N][Ring1][P][N][C][C][C][C][Ring1][Branch1] | 0.788415 | 7.663731 | 2.690587 | 0.659832 | 2.3441 | 0.546976 | 0.788415 | 7.663731 | 0.207966 | [
6,
10
] | [
6,
15
] | O=C(c1cncc(N2CCCCC2)n1)N1CCCC1 | CC(C)Cc1cn(C2CCN(c3cnccn3)CC2)nn1 | CC(C)Cc1c[nH]nn1 | O=CN1CCCC1 |
O=C([O-])c1cccc2c1C(=O)N(C1CCCC1)C2 | O=C1c2ccccc2CN1C1CCCC1 | [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][C][C][C][C][Ring1][Branch1] | 0.777771 | 10.197307 | 2.692271 | 0.659351 | 0.9485 | 0.376045 | 0.777771 | 10.197307 | 0.524663 | [
-1,
-1
] | [
2,
11
] | O=C1c2ccccc2CN1C1CCCC1 | O=C([O-])c1cccc2c1C(=O)NC2 | O=C[O-] | C1CCCC1 |
Cc1ccc2[nH]c(C(=O)N3CC[N@H+](Cc4ccoc4)[C@@H](CCO)C3)c(C)c2c1 | O=C(c1cc2ccccc2[nH]1)N1CC[NH+](Cc2ccoc2)CC1 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Branch1][Ring2][C][C][O][C][Ring1][#C][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N] | 0.628489 | 7.839571 | 4.35408 | 0.184549 | 1.66964 | 0.464369 | 0.628489 | 7.839571 | 0.229946 | [
6,
12
] | [
8,
12
] | OCC[C@H]1CNCC[N@@H+]1Cc1ccoc1 | Cc1ccc2[nH]c(C(=O)N3CC[NH2+][C@@H](CCO)C3)c(C)c2c1 | Cc1ccc2[nH]c(C=O)c(C)c2c1 | Cc1ccoc1 |
O=C(NCc1ccccc1Cn1cccn1)c1ccc2c(c1)C(=O)c1ccccc1-2 | O=C(NCc1ccccc1Cn1cccn1)c1ccc2c(c1)C(=O)c1ccccc1-2 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | 0.489509 | 8.172863 | 2.171285 | 0.808204 | 4.0728 | 0.758704 | 0.489509 | 8.172863 | 0.271608 | [
9,
15
] | [
10,
15
] | Cc1ccccc1CNC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2 | O=CNCc1ccccc1Cn1cccn1 | c1cn[nH]c1 | O=C1c2ccccc2-c2ccccc21 |
C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)[O-] | c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1 | [C][C@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | 0.584516 | 6.902232 | 2.963888 | 0.581746 | 2.2513 | 0.53561 | 0.584516 | 6.902232 | 0.112779 | [
2,
16
] | [
4,
16
] | ||||
CC(=O)N1CCC(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)CC1 | O=C(NCc1ccccc1)c1cccc(NC(=O)C2CCNCC2)c1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][#C] | 0.838494 | 7.030159 | 1.798574 | 0.914693 | 2.8136 | 0.604479 | 0.838494 | 7.030159 | 0.12877 | [
6,
14
] | [
6,
14
] | O=CNc1cccc(C(=O)NCc2ccccc2)c1 | CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 | CC(=O)N1CCCCC1 | O=CNCc1ccccc1 |
Cc1nc(CC2CCS(=O)(=O)CC2)n(-c2cccc(C)c2C)n1 | O=S1(=O)CCC(Cc2ncnn2-c2ccccc2)CC1 | [C][C][N][=C][Branch1][S][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][C][C][C][Branch1][P][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | 0.865745 | 8.756739 | 2.644311 | 0.673054 | 2.55986 | 0.573402 | 0.865745 | 8.756739 | 0.344592 | [
3,
13
] | [
4,
13
] | Cc1nc(C)n(-c2cccc(C)c2C)n1 | Cc1n[nH]c(CC2CCS(=O)(=O)CC2)n1 | O=S1(=O)CCCCC1 | Cc1ccccc1C |
CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 | O=S(=O)(Nc1ccccc1)c1ccc2c(c1)OCCO2 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | 0.824125 | 9.524923 | 2.279672 | 0.777236 | 3.5897 | 0.699535 | 0.824125 | 9.524923 | 0.440615 | [
-1,
-1
] | [
1,
12
] | CNS(=O)(=O)c1ccc2c(c1)OCCO2 | CN(c1cccc(Cl)c1Cl)[SH](=O)=O | Clc1ccccc1Cl | c1ccc2c(c1)OCCO2 |
C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1OC | O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1 | [C][=C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.393007 | 6.101145 | 2.168164 | 0.809096 | 4.633 | 0.827317 | 0.393007 | 6.101145 | 0.012643 | [
4,
19
] | [
6,
19
] | C=CCn1c(SC)nnc1-c1ccccc1OC | C=CCn1cnnc1SCC(=O)Nc1ccccc1Br | O=CNc1ccccc1Br | COc1ccccc1 |
Cc1n[nH]c(C)c1CCN(C)c1cc(C2CC(O)C2)nc(N)n1 | c1nc(NCCc2cn[nH]c2)cc(C2CCC2)n1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=C][C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N] | [C][=N][C][Branch1][O][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring2][Ring1][C] | 0.768266 | 9.21559 | 3.060775 | 0.554064 | 1.31594 | 0.421048 | 0.768266 | 9.21559 | 0.401949 | [
-1,
-1
] | [
8,
13
] | CNc1cc(C2CC(O)C2)nc(N)n1 | Cc1n[nH]c(C)c1CCN(C)c1ccnc(N)n1 | CCc1c(C)n[nH]c1C | OC1CCC1 |
Cc1cccc2nc(C(=O)NCCc3cnc[nH]3)c(F)n12 | O=C(NCCc1cnc[nH]1)c1cn2ccccc2n1 | [C][C][=C][C][=C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][=C][Branch1][C][F][N][Ring2][Ring1][Ring2][Ring1][S] | [O][=C][Branch1][O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | 0.762877 | 8.276991 | 2.726213 | 0.649653 | 1.47742 | 0.440826 | 0.762877 | 8.276991 | 0.284624 | [
-1,
-1
] | [
7,
12
] | ||||
CCN(CC)S(=O)(=O)c1ccc2c(c1)c(C)cn2C | c1ccc2[nH]ccc2c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=C][N][Ring1][#Branch1][C] | [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.863339 | 8.782971 | 2.212178 | 0.79652 | 2.51722 | 0.568179 | 0.863339 | 8.782971 | 0.347871 | [
-1,
-1
] | [
4,
7
] | Cc1cn(C)c2ccc([SH](=O)=O)cc12 | CCN(CC)[SH](=O)=O | CCNCC | Cc1cn(C)c2ccccc12 |
O=C(/C=C/Sc1ccccc1)Nc1ccc2c(c1)OCO2 | O=C(/C=C/Sc1ccccc1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch1][N][/C][=C][/S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [O][=C][Branch1][N][/C][=C][/S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 0.691141 | 10.407773 | 2.230323 | 0.791336 | 3.6598 | 0.708121 | 0.691141 | 10.407773 | 0.550972 | [
4,
11
] | [
3,
11
] | C=CC(=O)Nc1ccc2c(c1)OCO2 | NC(=O)/C=C/Sc1ccccc1 | Sc1ccccc1 | c1ccc2c(c1)OCO2 |
Cc1oc2c(c1C(=O)NCc1cc3cc(F)ccc3[nH]1)C(=O)CCC2 | O=C(NCc1cc2ccccc2[nH]1)c1coc2c1C(=O)CCC2 | [C][C][O][C][=C][Branch2][Ring1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | 0.763952 | 8.54436 | 2.679188 | 0.663089 | 3.65742 | 0.707829 | 0.763952 | 8.54436 | 0.318045 | [
-1,
-1
] | [
5,
9
] | O=CNCc1cc2cc(F)ccc2[nH]1 | CNC(=O)c1c(C)oc2c1C(=O)CCC2 | Cc1cc2c(o1)CCCC2=O | Fc1ccc2[nH]ccc2c1 |
COc1ccc(C(=O)C2=NO[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1 | O=C(C1=NO[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=N][O][C@@H1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][=N][C][=N][O][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring1][S][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.608388 | 9.41491 | 3.052564 | 0.55641 | 1.9614 | 0.500103 | 0.608388 | 9.41491 | 0.426864 | [
5,
14
] | [
7,
14
] | O=C1[C@H]2C=NO[C@@H]2C(=O)N1c1ccc(F)cc1 | COc1ccc(C(=O)C2=NO[C@@H]3C(=O)NC(=O)[C@@H]23)cc1 | COc1ccc(C=O)cc1 | Fc1ccccc1 |
COc1ccc2cc([C@H]3SCC(=O)N3c3ccccc3)ccc2c1 | O=C1CS[C@H](c2ccc3ccccc3c2)N1c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | [O][=C][C][S][C@H1][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.698925 | 9.899858 | 2.507758 | 0.712069 | 4.627 | 0.826582 | 0.698925 | 9.899858 | 0.487482 | [
7,
13
] | [
7,
13
] | ||||
CCOc1ccc(O)c(C[NH+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1 | c1ccc(C[NH+]2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)cc1 | [C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | 0.756066 | 8.794818 | 5.197733 | 0 | 2.5275 | 0.569438 | 0.756066 | 8.794818 | 0.349352 | [
8,
17
] | [
9,
17
] | OC1(c2cccc(F)c2)C[C@H]2CC[C@@H](C1)[NH2+]2 | CCOc1ccc(O)c(C[NH+]2[C@@H]3CC[C@H]2CC(O)C3)c1 | CCOc1ccc(O)c(C)c1 | Fc1ccccc1 |
Cc1nccc(N2CCC3(CC2)OC(=O)N2CC[N@@H+](Cc4ccc(F)cc4)C[C@@H]23)n1 | O=C1OC2(CCN(c3ccncn3)CC2)[C@H]2C[N@H+](Cc3ccccc3)CCN12 | [C][C][=N][C][=C][C][Branch2][Ring2][=Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][N@@H1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=N] | [O][=C][O][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N][C@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][O][Ring1][=N] | 0.820558 | 6.109382 | 4.834194 | 0.047373 | 1.18262 | 0.404719 | 0.820558 | 6.109382 | 0.013673 | [
5,
19
] | [
5,
18
] | O=C1OC2(CCNCC2)[C@H]2C[N@H+](Cc3ccc(F)cc3)CCN12 | Cc1nccc(N2CCC3(CC2)OC(=O)N2CC[NH2+]C[C@@H]23)n1 | Cc1ncccn1 | Cc1ccc(F)cc1 |
C[C@H](NC(=O)C1(C(=O)[O-])CC1)c1ccc(Cl)c2ccccc12 | O=C(NCc1cccc2ccccc12)C1CC1 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1] | 0.879155 | 9.63013 | 3.045353 | 0.55847 | 2.2005 | 0.529388 | 0.879155 | 9.63013 | 0.453766 | [
-1,
-1
] | [
5,
10
] | C[C@H](NC(=O)C1CC1)c1ccc(Cl)c2ccccc12 | CCNC(=O)C1(C(=O)[O-])CC1 | O=C[O-] | Clc1cccc2ccccc12 |
CCN1C[C@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CC1=O | O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CN1 | [C][C][N][C][C@H1][Branch2][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch2][=O] | [O][=C][C][C@@H1][Branch2][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Ring2][Ring1][=Branch2] | 0.528293 | 7.106235 | 2.641005 | 0.673999 | 4.5736 | 0.820041 | 0.528293 | 7.106235 | 0.138279 | [
4,
14
] | [
4,
14
] | c1ccc2cc(Cn3cnc4ccccc43)ccc2c1 | CCN1C[C@H](c2nc3ccccc3n2C)CC1=O | CCN1CCCC1=O | c1ccc2ccccc2c1 |
Cn1cccc1C(=O)Nc1cccc(C(=O)OC2CC[NH2+]CC2)c1 | O=C(OC1CC[NH2+]CC1)c1cccc(NC(=O)c2ccc[nH]2)c1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][=C][Ring1][#C] | [O][=C][Branch1][#Branch2][O][C][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][=C] | 0.827032 | 10.418348 | 3.101507 | 0.542427 | 1.16 | 0.401949 | 0.827032 | 10.418348 | 0.552294 | [
8,
15
] | [
8,
16
] | O=C(OC1CC[NH2+]CC1)c1ccccc1 | Cn1cccc1C(=O)Nc1cccc(C(=O)O)c1 | Cn1cccc1C(N)=O | C1CC[NH2+]CC1 |
O=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1C[C@H]2C=C[C@@H]1C21CC1 | O=C(Nc1ccc(Cn2cncn2)cc1)[C@@H]1C[C@H]2C=C[C@@H]1C21CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1] | 0.881319 | 7.205732 | 4.713145 | 0.081958 | 2.8672 | 0.611044 | 0.881319 | 7.205732 | 0.150717 | [
6,
14
] | [
7,
14
] | Cc1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@@H]2C32CC2)cc1 | O=CNc1ccc(Cn2cncn2)cc1 | c1nc[nH]n1 | C1=C[C@H]2CC[C@@H]1C21CC1 |
COc1ccccc1CNC(=O)c1ccccc1NC(=O)c1cccc(C)c1 | O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.679926 | 7.467465 | 1.715699 | 0.938372 | 4.18592 | 0.772559 | 0.679926 | 7.467465 | 0.183433 | [
7,
20
] | [
9,
18
] | Cc1cccc(C(=O)Nc2ccccc2C=O)c1 | COc1ccccc1CNC(=O)c1ccccc1N | COc1ccccc1CN | Cc1cccc(C=O)c1 |
Cn1nc(C(C)(C)C)cc1NC(=O)NCC1(C)COC1 | O=C(NCC1COC1)Nc1ccn[nH]1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1] | [O][=C][Branch1][=Branch2][N][C][C][C][O][C][Ring1][Ring2][N][C][=C][C][=N][NH1][Ring1][Branch1] | 0.887932 | 7.041286 | 2.744118 | 0.644538 | 1.8756 | 0.489594 | 0.887932 | 7.041286 | 0.130161 | [
-1,
-1
] | [
3,
12
] | ||||
FC(F)(F)c1cnc(N2CC=C(c3c[nH]c4ncccc34)CC2)c(Cl)c1 | C1=C(c2c[nH]c3ncccc23)CCN(c2ccccn2)C1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | [C][=C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | 0.68776 | 7.581877 | 2.735122 | 0.647108 | 4.9238 | 0.862933 | 0.68776 | 7.581877 | 0.197735 | [
7,
11
] | [
7,
11
] | C1=C(c2c[nH]c3ncccc23)CCNC1 | FC(F)(F)c1cnc(N2CC=CCC2)c(Cl)c1 | FC(F)(F)c1cncc(Cl)c1 | c1cnc2[nH]ccc2c1 |
COc1ccc2ccc(C(N)=[NH2+])cc2c1-c1cnn(S(C)(=O)=O)c1 | c1ccc2c(-c3cn[nH]c3)cccc2c1 | [C][O][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][Ring1][=Branch2][=C][Ring1][=N][C][C][=N][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][=Branch2] | [C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][C][Ring1][O][=C][Ring1][#C] | 0.509764 | 9.850614 | 3.130923 | 0.534022 | -0.016 | 0.257914 | 0.509764 | 9.850614 | 0.481327 | [
-1,
-1
] | [
8,
14
] | COc1ccc2ccccc2c1-c1cnn(S(C)(=O)=O)c1 | COc1ccc2ccc(C(N)=[NH2+])cc2c1 | NC=[NH2+] | CS(=O)(=O)n1cccn1 |
C[C@](O)(c1ccc2ccccc2c1)C1CC1 | c1ccc2cc(CC3CC3)ccc2c1 | [C][C@][Branch1][C][O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | [C][=C][C][=C][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][Ring1][#Branch2][=C][Ring1][=C] | 0.807912 | 10.609694 | 2.459624 | 0.725822 | 3.4573 | 0.683319 | 0.807912 | 10.609694 | 0.576212 | [
-1,
-1
] | [
2,
12
] | C[C@H](O)C1CC1 | C[C@H](O)c1ccc2ccccc2c1 | c1ccc2ccccc2c1 | C1CC1 |
O=C([O-])c1nc(-c2ccccc2)n(-c2ccccc2Cl)n1 | c1ccc(-c2ncnn2-c2ccccc2)cc1 | [O][=C][Branch1][C][O-1][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring2][Ring1][C] | [C][=C][C][=C][Branch1][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | 0.74078 | 8.777628 | 2.377098 | 0.749401 | 1.9512 | 0.498854 | 0.74078 | 8.777628 | 0.347203 | [
5,
12
] | [
5,
12
] | ||||
Cc1cc(NC(=O)c2ccco2)n(C(C)C)n1 | O=C(Nc1ccn[nH]1)c1ccco1 | [C][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][S] | [O][=C][Branch1][=Branch2][N][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | 0.885987 | 9.082562 | 2.301768 | 0.770924 | 2.61772 | 0.580488 | 0.885987 | 9.082562 | 0.38532 | [
-1,
-1
] | [
3,
12
] | Cc1ccn(C(C)C)n1 | Cc1cc(NC(=O)c2ccco2)[nH]n1 | NC(=O)c1ccco1 | CCC |
O=C1C[C@@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 | O=C1C[C@@H]([NH+]2CCCCC2)C(=O)N1c1ccccc1 | [O][=C][C][C@@H1][Branch1][N][N@H1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | [O][=C][C][C@@H1][Branch1][=Branch2][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.751026 | 10.003036 | 4.503999 | 0.141715 | 1.8105 | 0.481621 | 0.751026 | 10.003036 | 0.500379 | [
3,
15
] | [
3,
15
] | O=C1CCC(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 | O=C1C[C@@H]([N@H+]2CCCC[C@H]2CCO)C(=O)N1 | OCC[C@@H]1CCCC[NH2+]1 | FC(F)(F)c1ccccc1Cl |
COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH+](Cc3ccccc3Cl)CC1)CC(C)(C)O2 | O=C(N[C@H]1CCOc2ccccc21)C1CC[NH+](Cc2ccccc2)CC1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch2] | [O][=C][Branch1][S][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 0.74245 | 6.467784 | 3.801791 | 0.342345 | 3.5621 | 0.696154 | 0.74245 | 6.467784 | 0.058473 | [
8,
15
] | [
8,
15
] | NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 | COc1ccc2c(c1)[C@@H](NC(=O)C1CC[NH2+]CC1)CC(C)(C)O2 | COc1ccc2c(c1)CCC(C)(C)O2 | Cc1ccccc1Cl |
C[C@]1(C(N)=O)CN(C(=O)c2cc3cccc(F)c3[nH]2)CCO1 | O=C(c1cc2ccccc2[nH]1)N1CCOCC1 | [C][C@][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][O][Ring2][Ring1][Branch1] | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | 0.868058 | 8.631205 | 3.279739 | 0.491503 | 1.0234 | 0.385218 | 0.868058 | 8.631205 | 0.328901 | [
-1,
-1
] | [
1,
8
] | ||||
COc1ccc(OC)c(N(CC(=O)c2ccccc2)C2=[NH+]CCCS2)c1 | O=C(CN(C1=[NH+]CCCS1)c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][C][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][=NH1+1][C][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.78711 | 6.353051 | 3.138085 | 0.531976 | 1.9666 | 0.50074 | 0.78711 | 6.353051 | 0.044131 | [
8,
9
] | [
8,
9
] | O=C(CNC1=[NH+]CCCS1)c1ccccc1 | COc1ccc(OC)c(NC2=[NH+]CCCS2)c1 | COc1ccc(OC)cc1 | CC(=O)c1ccccc1 |
C[C@H](CNC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccccc1 | O=C(NCCc1ccccc1)c1ccccc1 | [C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.853591 | 8.573193 | 2.253633 | 0.784676 | 2.5916 | 0.577289 | 0.853591 | 8.573193 | 0.321649 | [
5,
16
] | [
2,
10
] | CS(=O)(=O)Nc1cccc(C(N)=O)c1 | C[C@H](CNC(=O)c1ccccc1)c1ccccc1 | CC(C)c1ccccc1 | CS(N)(=O)=O |
CCOC(=O)c1cccc(OC[C@H]2CCC[NH2+]C2)c1 | c1ccc(OC[C@H]2CCC[NH2+]C2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][=C] | [C][=C][C][=C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.813474 | 10.087475 | 3.437162 | 0.446525 | 1.2155 | 0.408746 | 0.813474 | 10.087475 | 0.510934 | [
-1,
-1
] | [
4,
11
] | c1ccc(OC[C@H]2CCC[NH2+]C2)cc1 | CCOC(=O)c1cccc(OC)c1 | CCOC=O | C1CC[NH2+]CC1 |
CCOc1cc(CNc2[nH+]cc(-c3ccc(C)c(C)c3)n2C)ccc1O | c1ccc(CNc2[nH]c(-c3ccccc3)c[nH+]2)cc1 | [C][C][O][C][=C][C][Branch2][Ring1][O][C][N][C][=NH1+1][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][=N][C][=C][C][=C][Ring2][Ring1][=Branch1][O] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=Ring1][O][C][=C][Ring2][Ring1][Ring1] | 0.708498 | 7.992107 | 3.059342 | 0.554474 | 3.83944 | 0.730123 | 0.708498 | 7.992107 | 0.249013 | [
5,
11
] | [
5,
11
] | CNc1[nH+]cc(-c2ccc(C)c(C)c2)n1C | CCOc1cc(CNc2[nH+]ccn2C)ccc1O | CCOc1ccccc1O | Cc1ccccc1C |
[NH3+]C1CC[NH+](CCCc2ccccc2)CC1 | c1ccc(CCC[NH+]2CCCCC2)cc1 | [NH3+1][C][C][C][NH1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | [C][=C][C][=C][Branch1][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | 0.710715 | 9.28591 | 4.0872 | 0.2608 | -0.0916 | 0.248655 | 0.710715 | 9.28591 | 0.410739 | [
-1,
-1
] | [
4,
7
] | ||||
C[C@@H]1CCCCN1C(=O)c1nnc2sc(-c3cccc(I)c3)nn12 | O=C(c1nnc2sc(-c3ccccc3)nn12)N1CCCCC1 | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=N][N][Ring1][#C][Ring1][N] | [O][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] | 0.557973 | 9.959185 | 3.148603 | 0.52897 | 3.472 | 0.685119 | 0.557973 | 9.959185 | 0.494898 | [
6,
14
] | [
6,
14
] | O=Cc1nnc2sc(-c3cccc(I)c3)nn12 | C[C@@H]1CCCCN1C(=O)c1nnc2scnn12 | C[C@@H]1CCCCN1 | Ic1ccccc1 |
CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(N)(=O)=O)ccc21 | O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2 | [C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][O] | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | 0.584879 | 6.011909 | 2.286502 | 0.775285 | 2.9231 | 0.617891 | 0.584879 | 6.011909 | 0.001489 | [
-1,
-1
] | [
5,
21
] | CCn1c(SC)nc2cc(S(N)(=O)=O)ccc21 | CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc21 | O=CNc1ccc2c(c1)CCC2 | N[SH](=O)=O |
COc1ccc([C@H](O)[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 | c1ccc(C[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | 0.84299 | 6.734956 | 3.864246 | 0.324501 | 1.4275 | 0.434712 | 0.84299 | 6.734956 | 0.091869 | [
7,
8
] | [
5,
8
] | OC[C@H](C[NH+]1CCOCC1)c1ccccc1 | COc1ccc([C@H](O)Cc2ccccc2)cc1 | COc1ccccc1 | C[NH+]1CCOCC1 |
CC(C)CNC(=O)C(=O)NCc1cccs1 | c1ccsc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | [C][C][=C][S][C][=Ring1][Branch1] | 0.775271 | 7.470826 | 2.038608 | 0.846112 | 1.1365 | 0.39907 | 0.775271 | 7.470826 | 0.183853 | [
-1,
-1
] | [
4,
9
] | O=CC(=O)NCc1cccs1 | CC(C)CNC(=O)C(N)=O | CC(C)CN | Cc1cccs1 |
COc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)c(OC)c1 | O=C(Nc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.913513 | 7.308084 | 1.637117 | 0.960824 | 3.6181 | 0.703013 | 0.913513 | 7.308084 | 0.16351 | [
-1,
-1
] | [
5,
8
] | COc1ccc(NC=O)cc1Cl | COc1ccc(C(N)=O)c(OC)c1 | COc1cccc(OC)c1 | COc1ccccc1Cl |
COc1ccccc1N1C[C@@H](C(=O)Nc2cnn(C)c2)CC1=O | O=C(Nc1cn[nH]c1)[C@H]1CC(=O)N(c2ccccc2)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C][=O] | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | 0.925775 | 11.495348 | 2.547009 | 0.700854 | 1.4203 | 0.43383 | 0.925775 | 11.495348 | 0.686918 | [
7,
12
] | [
7,
10
] | Cn1cc(NC(=O)[C@@H]2CNC(=O)C2)cn1 | COc1ccccc1N1CCCC1=O | COc1ccccc1 | Cn1cc(NC=O)cn1 |
CCc1c(C)noc1NC(=O)c1c(C)nc2sccn12 | O=C(Nc1ccno1)c1cnc2sccn12 | [C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][=Branch2][Ring1][Branch1] | [O][=C][Branch1][=Branch2][N][C][=C][C][=N][O][Ring1][Branch1][C][=C][N][=C][S][C][=C][N][Ring1][Branch2][Ring1][Branch1] | 0.804725 | 9.200377 | 2.839089 | 0.617403 | 2.81534 | 0.604692 | 0.804725 | 9.200377 | 0.400047 | [
-1,
-1
] | [
7,
10
] | Cc1nc2sccn2c1C(N)=O | CCc1c(C)noc1NC=O | CCc1conc1C | Cc1cn2ccsc2n1 |
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(N)=O)n2)cc1 | c1ccc(-c2ccnc(-c3ccccc3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][C] | 0.693334 | 8.470648 | 2.116923 | 0.823736 | 4.1731 | 0.770989 | 0.693334 | 8.470648 | 0.308831 | [
4,
7
] | [
4,
7
] | ||||
CN(CC1CC[NH+](Cc2ccccc2)CC1)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 | O=C(CCc1ccccc1)NCC1CC[NH+](Cc2ccccc2)CC1 | [C][N][Branch2][Ring1][Branch1][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 0.651487 | 7.181227 | 4.123395 | 0.250459 | 0.4987 | 0.320954 | 0.651487 | 7.181227 | 0.147653 | [
1,
19
] | [
2,
19
] | CN(C)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 | CN(CC1CC[NH+](Cc2ccccc2)CC1)C(=O)C[NH3+] | c1ccc(C[NH+]2CCCCC2)cc1 | Cc1ccc(O)cc1 |
O=C([O-])c1cc2ccccc2c(-c2c(O)c(C(=O)[O-])cc3ccccc23)c1O | c1ccc2c(-c3cccc4ccccc34)cccc2c1 | [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][O] | [C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | 0.56563 | 10.996674 | 2.966836 | 0.580904 | 1.7982 | 0.480115 | 0.56563 | 10.996674 | 0.624584 | [
-1,
-1
] | [
2,
11
] | ||||
CC(C)Oc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 | O=C(Nc1ccccc1)c1ccccc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.674895 | 7.842128 | 1.704273 | 0.941636 | 3.6343 | 0.704997 | 0.674895 | 7.842128 | 0.230266 | [
-1,
-1
] | [
7,
15
] | O=CNc1cccc([N+](=O)[O-])c1 | CC(C)Oc1ccc(C(=O)Nc2ccccc2)cc1 | CC(C)Oc1ccccc1 | O=[NH+][O-] |
CNC(=O)C[C@H]1CN(C(=O)c2cn(C)cn2)Cc2ccnn21 | O=C(c1c[nH]cn1)N1CCn2nccc2C1 | [C][N][C][=Branch1][C][=O][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][=C][C][=N][N][Ring1][Branch1][Ring1][P] | [O][=C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | 0.861221 | 10.40584 | 3.619971 | 0.394294 | -0.0502 | 0.253725 | 0.861221 | 10.40584 | 0.55073 | [
-1,
-1
] | [
4,
7
] | ||||
COc1ccc(OC)c(CNC(=O)NCCF)c1 | c1ccccc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][O][C][N][C][=Branch1][C][=O][N][C][C][F][=C][Ring1][S] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.810002 | 9.893141 | 2.004273 | 0.855922 | 1.4725 | 0.440223 | 0.810002 | 9.893141 | 0.486643 | [
-1,
-1
] | [
8,
12
] | CNC(=O)NCCF | COc1ccc(OC)c(CNC=O)c1 | COc1ccc(OC)cc1 | NCCF |
COc1ccccc1NC(=O)[C@@H](C)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 | O=C(C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S] | [O][=C][Branch2][Ring1][N][C][NH1+1][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.76449 | 8.420296 | 3.487441 | 0.43216 | 1.1516 | 0.40092 | 0.76449 | 8.420296 | 0.302537 | [
10,
17
] | [
10,
16
] | CC[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 | COc1ccccc1NC(=O)[C@@H](C)[NH+]1CCNCC1 | COc1ccccc1NC=O | Cc1ccc2c(c1)OCO2 |
CC(C)c1nc(-c2cc(-c3ccccc3O)n[nH]2)n(-c2ccccn2)n1 | c1ccc(-c2cc(-c3ncnn3-c3ccccn3)[nH]n2)cc1 | [C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][NH1][Ring1][N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | 0.589384 | 9.313358 | 2.67706 | 0.663697 | 3.5484 | 0.694476 | 0.589384 | 9.313358 | 0.41417 | [
5,
18
] | [
5,
18
] | CC(C)c1ncn(-c2ccccn2)n1 | CC(C)c1n[nH]c(-c2cc(-c3ccccc3O)n[nH]2)n1 | Oc1ccccc1-c1cc[nH]n1 | c1ccncc1 |
O=C(Cc1c[nH]c2ccccc12)N1C[C@H](Oc2cccc(F)c2)[C@@H](O)C1 | O=C(Cc1c[nH]c2ccccc12)N1CC[C@@H](Oc2ccccc2)C1 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=C] | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | 0.756589 | 10.662057 | 3.045768 | 0.558352 | 2.5002 | 0.566094 | 0.756589 | 10.662057 | 0.582757 | [
1,
14
] | [
1,
14
] | O=CN1C[C@H](Oc2cccc(F)c2)[C@@H](O)C1 | O=C(Cc1c[nH]c2ccccc12)N1CC[C@@H](O)C1 | Cc1c[nH]c2ccccc12 | Oc1cccc(F)c1 |
C[N@@H+](CCCOc1ccccc1)Cc1nc2ccc(Cl)cc2[nH]1 | c1ccc(OCCC[NH2+]Cc2nc3ccccc3[nH]2)cc1 | [C][N@@H1+1][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][NH2+1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | 0.654063 | 6.771535 | 3.39912 | 0.457394 | 2.7001 | 0.590578 | 0.654063 | 6.771535 | 0.096442 | [
5,
12
] | [
2,
12
] | C[NH+](C)Cc1nc2ccc(Cl)cc2[nH]1 | C[NH+](C)CCCOc1ccccc1 | CCOc1ccccc1 | Clc1ccc2nc[nH]c2c1 |
CC(C)N(C[C@H](C)O)C(=O)c1ccc(O)cc1F | c1ccccc1 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.8615 | 10.666061 | 2.805527 | 0.626992 | 1.7627 | 0.475767 | 0.8615 | 10.666061 | 0.583258 | [
-1,
-1
] | [
3,
9
] | CC(C)NC(=O)c1ccc(O)cc1F | CC(C)N(C=O)C[C@H](C)O | CC(C)O | Oc1cccc(F)c1 |