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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCc1ccc(Oc2nnnn2-c2ccccc2)c(C(C)(C)C)c1 | c1ccc(Oc2nnnn2-c2ccccc2)cc1 | [C][C][C][=C][C][=C][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch1][P][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 0.717815 | 9.187222 | 2.255972 | 0.784008 | 4.3145 | 0.788307 | 0.717815 | 9.187222 | 0.398403 | [
5,
11
] | [
5,
18
] | CCc1cccc(C(C)(C)C)c1 | CCc1ccc(Oc2nnnn2-c2ccccc2)cc1 | Oc1nnnn1-c1ccccc1 | CC(C)C |
CCC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 | O=C(c1ccccc1)N1CCCc2ccccc21 | [C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.848702 | 6.928301 | 2.451514 | 0.728139 | 4.50642 | 0.811813 | 0.848702 | 6.928301 | 0.116038 | [
5,
17
] | [
7,
17
] | Cc1ccc(C(=O)N2CCCc3ccccc32)cc1 | CCC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2 | CCC[C@@H](C)NC=O | Cc1ccc(C=O)cc1 |
CN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O | O=C1NC(=O)c2cccc3cccc1c23 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch1][=C][Ring1][S][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O] | [O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=N][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.47357 | 9.439198 | 2.454269 | 0.727352 | 1.882 | 0.490378 | 0.47357 | 9.439198 | 0.4299 | [
-1,
-1
] | [
7,
12
] | ||||
O=C(NCC[C@@H](O)c1ccccc1)C1CCC1 | O=C(NCCCc1ccccc1)C1CCC1 | [O][=C][Branch1][S][N][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | 0.81717 | 8.225238 | 2.189445 | 0.803016 | 2.0264 | 0.508064 | 0.81717 | 8.225238 | 0.278155 | [
-1,
-1
] | [
6,
12
] | O=C(NCCCO)C1CCC1 | O=CNCC[C@@H](O)c1ccccc1 | c1ccccc1 | C1CCC1 |
CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccccc1 | O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1 | [C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.625814 | 9.961236 | 1.923662 | 0.878954 | 4.65762 | 0.830332 | 0.625814 | 9.961236 | 0.495155 | [
3,
19
] | [
7,
19
] | ||||
CCCCN(CCCC)S(=O)(=O)c1cc(C)c(OC)cc1C | c1ccccc1 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.690787 | 7.779247 | 2.156407 | 0.812455 | 3.90294 | 0.7379 | 0.690787 | 7.779247 | 0.222406 | [
-1,
-1
] | [
8,
11
] | COc1cc(C)c([SH](=O)=O)cc1C | CCCCN(CCCC)[SH](=O)=O | CCCCNCCCC | COc1cc(C)ccc1C |
Cc1cccnc1OCC1CC[NH+](Cc2cocn2)CC1 | c1ccc(OCC2CC[NH+](Cc3cocn3)CC2)nc1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][C][Ring1][N] | [C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][C][NH1+1][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][Ring2] | 0.899533 | 10.567569 | 4.00471 | 0.284369 | 1.25192 | 0.413207 | 0.899533 | 10.567569 | 0.570946 | [
6,
12
] | [
8,
12
] | c1nc(C[NH+]2CCCCC2)co1 | Cc1cccnc1OCC1CC[NH2+]CC1 | COc1ncccc1C | Cc1cocn1 |
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cn2cc(Br)cn2)o1 | O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cn2cccn2)o1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][O][Ring1][N] | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O] | 0.722142 | 9.137256 | 2.357158 | 0.755098 | 3.3104 | 0.665327 | 0.722142 | 9.137256 | 0.392157 | [
1,
17
] | [
2,
16
] | NC(=O)c1ccc(Cn2cc(Br)cn2)o1 | O=C(Nc1ccc2c(c1)OCCO2)c1ccco1 | c1ccc2c(c1)OCCO2 | Cn1cc(Br)cn1 |
COc1ccc(-n2nnc(-c3nc(-c4ccccc4)no3)c2C)cc1Cl | c1ccc(-c2noc(-c3cn(-c4ccccc4)nn3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][N][=N][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1][Cl] | [C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | 0.542979 | 6.638907 | 2.236154 | 0.78967 | 3.95472 | 0.744242 | 0.542979 | 6.638907 | 0.079863 | [
5,
12
] | [
5,
9
] | Cc1[nH]nnc1-c1nc(-c2ccccc2)no1 | COc1ccc(-n2nncc2C)cc1Cl | COc1ccccc1Cl | c1ccc(-c2ncon2)cc1 |
CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccccc2)n1 | O=C(c1ccccc1)N1CCCC[C@H]1c1ncncc1-c1ccccc1 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][O] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.631578 | 7.029155 | 2.766515 | 0.638138 | 4.7161 | 0.837495 | 0.631578 | 7.029155 | 0.128644 | [
6,
14
] | [
6,
14
] | CN(C)c1nccc([C@@H]2CCCCN2C(=O)c2ccccc2)n1 | CN(C)c1ncc(-c2ccc(F)cc2)cn1 | Fc1ccccc1 | O=C(c1ccccc1)N1CCCCC1 |
O=C1C(=O)N(CCC[NH+]2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(\[O-])c1ccc2c(c1)OCCO2 | O=C1C(=O)N(CCC[NH+]2CCOCC2)[C@H](c2ccccc2)C1=Cc1ccc2c(c1)OCCO2 | [O][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][/C][Ring2][Ring1][=Branch1][=C][Branch1][C][\O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | 0.356878 | 8.534105 | 4.12093 | 0.251163 | 0.6404 | 0.338309 | 0.356878 | 8.534105 | 0.316763 | [
14,
22
] | [
4,
22
] | O=C1N[C@H](c2cccc(Cl)c2)/C(=C(\[O-])c2ccc3c(c2)OCCO3)C1=O | O=C1C[C@@H](c2cccc(Cl)c2)N(CCC[NH+]2CCOCC2)C1=O | CCC[NH+]1CCOCC1 | [O-]Cc1ccc2c(c1)OCCO2 |
C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCCn1cccn1 | O=C(CCCn1cccn1)N1CCc2c([nH]c3ccccc23)C1 | [C][C@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N] | 0.801152 | 10.296993 | 2.907221 | 0.597937 | 3.2905 | 0.662889 | 0.801152 | 10.296993 | 0.537124 | [
-1,
-1
] | [
13,
18
] | O=CCCCn1cccn1 | CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C | C[C@@H]1NCCc2c1[nH]c1ccccc21 | c1cn[nH]c1 |
CCC[C@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1 | O=C(NCc1ccccc1)c1ccccc1 | [C][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][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][=C][C][=C][Ring1][=Branch1] | 0.864093 | 8.113974 | 2.250267 | 0.785638 | 4.3168 | 0.788589 | 0.864093 | 8.113974 | 0.264247 | [
6,
14
] | [
6,
14
] | ||||
CC(=O)c1cc(CC(=O)N2C[C@@H]([NH3+])[C@H](c3ccccc3)C2)cs1 | O=C(Cc1ccsc1)N1CC[C@H](c2ccccc2)C1 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][NH3+1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][S][Ring2][Ring1][Ring2] | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | 0.868331 | 7.214082 | 3.603314 | 0.399053 | 1.7297 | 0.471725 | 0.868331 | 7.214082 | 0.15176 | [
5,
13
] | [
8,
13
] | [NH3+][C@@H]1CNC[C@H]1c1ccccc1 | CC(=O)c1cc(CC(=O)N2CC[C@H]([NH3+])C2)cs1 | CC(=O)c1cc(CC=O)cs1 | c1ccccc1 |
COc1cccc(C(=O)N2CCN(C3=[NH+]c4ccc(C)cc4Oc4ccc(C)cc43)CC2)c1 | O=C(c1ccccc1)N1CCN(C2=[NH+]c3ccccc3Oc3ccccc32)CC1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=NH1+1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][P][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1] | 0.663012 | 9.116169 | 2.98414 | 0.57596 | 3.03464 | 0.631552 | 0.663012 | 9.116169 | 0.389521 | [
8,
12
] | [
8,
12
] | Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCNCC1)=[NH+]2 | COc1cccc(C(=O)N2CCNCC2)c1 | COc1cccc(C=O)c1 | Cc1ccc2c(c1)C=[NH+]c1ccc(C)cc1O2 |
Cn1nccc1CCC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C(C)(C)C1 | O=C(CCc1ccn[nH]1)N1CCC(C[NH+]2CCOCC2)CC1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | 0.720877 | 9.438423 | 4.455696 | 0.155515 | -0.7426 | 0.168921 | 0.720877 | 9.438423 | 0.429803 | [
9,
14
] | [
9,
14
] | CC1(C)CNCC[C@@]1(O)C[NH+]1CCOCC1 | Cn1nccc1CCC(=O)N1CC[C@@H](O)C(C)(C)C1 | Cn1nccc1CCC=O | C[NH+]1CCOCC1 |
CN(C)c1nc2c(s1)[C@@H](c1ccc(C#CC(C)(C)O)cc1)CC(=O)NC2 | O=C1C[C@H](c2ccccc2)c2scnc2CN1 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch1] | [O][=C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=Ring1][Branch1][C][N][Ring1][S] | 0.798509 | 9.405885 | 3.504236 | 0.427361 | 2.4833 | 0.564025 | 0.798509 | 9.405885 | 0.425736 | [
8,
12
] | [
2,
8
] | ||||
CCc1nn(C)c(CC)c1C[N@@H+]1CCO[C@@H](c2nncn2C)C1 | c1nnc([C@H]2C[N@H+](Cc3cn[nH]c3)CCO2)[nH]1 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N@@H1+1][C][C][O][C@@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N] | [C][=N][N][=C][Branch2][Ring1][Ring1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][O][Ring1][N][NH1][Ring1][P] | 0.831132 | 8.655619 | 4.841676 | 0.045236 | -0.1702 | 0.239028 | 0.831132 | 8.655619 | 0.331952 | [
9,
15
] | [
9,
15
] | Cn1cnnc1[C@H]1C[N@H+](C)CCO1 | CCc1nn(C)c(CC)c1C[NH+]1CCOCC1 | CCc1cc(CC)n(C)n1 | Cn1cnnc1 |
Cc1[nH]nc(C(=O)NC2(c3cccc(Cl)c3)CC2)c1[N+](=O)[O-] | O=C(NC1(c2ccccc2)CC1)c1cc[nH]n1 | [C][C][NH1][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1] | [O][=C][Branch1][P][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][NH1][N][=Ring1][Branch1] | 0.667632 | 7.419686 | 2.695708 | 0.658369 | 2.69882 | 0.590421 | 0.667632 | 7.419686 | 0.177461 | [
4,
8
] | [
7,
18
] | Cc1[nH]nc(C(N)=O)c1[N+](=O)[O-] | Cc1cc(C(=O)NC2(c3cccc(Cl)c3)CC2)n[nH]1 | Clc1cccc(C2CC2)c1 | O=[NH+][O-] |
Cc1[nH]c(C[N@@H+]2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1C#N | O=S(=O)(N1CCCCC1)N1CCC[N@@H+](Cc2ccc[nH]2)CC1 | [C][C][NH1][C][Branch2][Ring1][N][C][N@@H1+1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][=C][C][=Ring2][Ring1][=Branch1][C][#N] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N] | 0.787631 | 7.872262 | 4.289578 | 0.202978 | 0.0161 | 0.261846 | 0.787631 | 7.872262 | 0.234033 | [
4,
9
] | [
3,
9
] | C[N@@H+]1CCCN(S(=O)(=O)N2CCCCC2)CC1 | Cc1[nH]c(C[N@@H+]2CCCNCC2)cc1C#N | Cc1[nH]ccc1C#N | O=[SH](=O)N1CCCCC1 |
O=C(NCCc1nc2ccccc2[nH]1)[C@H]1CCCN(c2ncccn2)C1 | O=C(NCCc1nc2ccccc2[nH]1)[C@H]1CCCN(c2ncccn2)C1 | [O][=C][Branch1][P][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | [O][=C][Branch1][P][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | 0.734151 | 7.628565 | 2.692737 | 0.659218 | 1.9282 | 0.496037 | 0.734151 | 7.628565 | 0.203571 | [
1,
18
] | [
1,
18
] | O=C[C@H]1CCCN(c2ncccn2)C1 | O=C(NCCc1nc2ccccc2[nH]1)[C@H]1CCCNC1 | NCCc1nc2ccccc2[nH]1 | c1cncnc1 |
COc1c(C)cnc(CN(C)C(=O)NC2CCCCCC2)c1C | O=C(NCc1ccccn1)NC1CCCCCC1 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][#Branch1] | 0.863221 | 8.518133 | 2.363511 | 0.753283 | 3.57124 | 0.697274 | 0.863221 | 8.518133 | 0.314767 | [
7,
13
] | [
7,
13
] | CN(C)C(=O)NC1CCCCCC1 | COc1c(C)cnc(CN(C)C(N)=O)c1C | COc1c(C)cncc1C | C1CCCCCC1 |
CC(=O)N[C@H](C(=O)NCc1c(C)n[nH]c1C)C(C)C | c1cn[nH]c1 | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Branch1][C][C][C] | [C][C][=N][NH1][C][=Ring1][Branch1] | 0.736539 | 7.195762 | 2.742767 | 0.644924 | 0.80344 | 0.358278 | 0.736539 | 7.195762 | 0.14947 | [
-1,
-1
] | [
3,
8
] | ||||
COc1ccccc1C(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | O=C(N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S] | [O][=C][Branch2][Ring1][=C][N][C@@H1][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.893279 | 8.634119 | 2.582405 | 0.690741 | 2.0017 | 0.505039 | 0.893279 | 8.634119 | 0.329265 | [
10,
15
] | [
9,
15
] | N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | COc1ccccc1C(=O)N[C@H]1CNC(=O)C1 | COc1ccccc1C=O | c1ccc2c(c1)OCCO2 |
Cc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)[C@H]2CCC[C@H]([NH3+])C2)ccc1F | O=C(C1CCCCC1)N1[C@@H]2CC[C@H]1CC(c1ccccc1)C2 | [C][C][=C][C][Branch2][Ring1][=C][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch1][C][NH3+1][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][#Branch1][F] | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | 0.879214 | 12.660515 | 4.904632 | 0.027248 | 3.17182 | 0.648354 | 0.879214 | 12.660515 | 0.832564 | [
3,
13
] | [
3,
13
] | [NH3+][C@H]1CCC[C@H](C(=O)N2[C@@H]3CCC[C@H]2CC3)C1 | Cc1cc(C2C[C@H]3CC[C@@H](C2)N3C=O)ccc1F | Cc1ccccc1F | [NH3+]C1CCCCC1 |
Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)[C@H]1CCCCC[N@@H+]1C | O=C(NCCc1c[nH]c2ccccc12)[C@H]1CCCCC[NH2+]1 | [C][C][NH1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Ring1][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][N@@H1+1][Ring1][#Branch1][C] | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1] | 0.789041 | 8.302787 | 4.10235 | 0.256471 | 1.464 | 0.439182 | 0.789041 | 8.302787 | 0.287848 | [
-1,
-1
] | [
11,
16
] | CCNC(=O)[C@H]1CCCCC[N@@H+]1C | Cc1[nH]c2ccc(C#N)cc2c1CCNC=O | Cc1cc2cc(C#N)ccc2[nH]1 | C[NH+]1CCCCCC1 |
COc1ccc(-c2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1Br | O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][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][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][Br] | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.462462 | 8.654217 | 2.093396 | 0.830458 | 4.7417 | 0.84063 | 0.462462 | 8.654217 | 0.331777 | [
5,
12
] | [
5,
12
] | O=C(Nc1nccs1)c1ccccc1[N+](=O)[O-] | COc1ccc(-c2csc(NC=O)n2)cc1Br | COc1ccccc1Br | O=[N+]([O-])c1ccccc1 |
Cc1nc(O)cc(C[N@@H+](C)[C@@H]2C[C@H]3C[C@H](O)C[C@H]3C2)n1 | c1cc(C[NH2+][C@@H]2C[C@H]3CCC[C@H]3C2)ncn1 | [C][C][=N][C][Branch1][C][O][=C][C][Branch2][Ring1][Branch1][C][N@@H1+1][Branch1][C][C][C@@H1][C][C@H1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | [C][=C][C][Branch1][#C][C][NH2+1][C@@H1][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][=N][C][=N][Ring1][S] | 0.730796 | 11.835636 | 5.278607 | 0 | 0.05482 | 0.266588 | 0.730796 | 11.835636 | 0.729455 | [
-1,
-1
] | [
6,
9
] | C[NH+](C)[C@@H]1C[C@H]2C[C@H](O)C[C@H]2C1 | C[NH2+]Cc1cc(O)nc(C)n1 | Cc1nccc(O)n1 | O[C@@H]1C[C@H]2CCC[C@H]2C1 |
C[NH+](C)CCCOc1cccc(C[NH+]2CC=CC2)c1 | C1=CC[NH+](Cc2ccccc2)C1 | [C][NH1+1][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][=C][C][Ring1][Branch1][=C][Ring1][N] | [C][=C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | 0.503325 | 9.33527 | 4.518792 | 0.137488 | -0.4453 | 0.205334 | 0.503325 | 9.33527 | 0.416909 | [
6,
11
] | [
5,
12
] | Oc1cccc(C[NH+]2CC=CC2)c1 | Cc1cccc(OCCC[NH+](C)C)c1 | CCC[NH+](C)C | C1=CC[NH2+]C1 |
COC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)cc1Cl | O=C(Nc1ccccc1)C1CCCCCC1 | [C][O][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] | 0.722068 | 6.719364 | 2.948063 | 0.586268 | 4.4316 | 0.80265 | 0.722068 | 6.719364 | 0.08992 | [
5,
12
] | [
5,
10
] | COC1(C(=O)Nc2cccc(Cl)c2)CCCCCC1 | COC[C@H](C)Oc1ccc(N)cc1Cl | COC[C@H](C)O | COC1(C=O)CCCCCC1 |
COc1ccc(Cl)cc1C(=O)N1CCC[C@@H](c2cc3ncccc3[nH]2)C1 | O=C(c1ccccc1)N1CCC[C@@H](c2cc3ncccc3[nH]2)C1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][=C][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | 0.75059 | 10.898465 | 2.747475 | 0.643578 | 4.2447 | 0.779758 | 0.75059 | 10.898465 | 0.612308 | [
10,
15
] | [
8,
15
] | O=CN1CCC[C@@H](c2cc3ncccc3[nH]2)C1 | COc1ccc(Cl)cc1C(=O)N1CCCCC1 | COc1ccc(Cl)cc1 | c1cnc2cc[nH]c2c1 |
COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1 | O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N] | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.5015 | 6.936679 | 2.17082 | 0.808337 | 3.29752 | 0.663749 | 0.5015 | 6.936679 | 0.117085 | [
9,
17
] | [
10,
17
] | ||||
C[C@@H]1C[NH+](C[C@@H]2C[N@@H+](Cc3ccccc3C(F)(F)F)C[C@@H]2CO)C[C@@H](C)O1 | c1ccc(C[N@H+]2CC[C@H](C[NH+]3CCOCC3)C2)cc1 | [C][C@@H1][C][NH1+1][Branch2][Ring1][#C][C][C@@H1][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][S][C][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][N@H1+1][C][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | 0.665658 | 10.486382 | 5.641713 | 0 | 0.0207 | 0.262409 | 0.665658 | 10.486382 | 0.560798 | [
3,
7
] | [
3,
7
] | C[C@@H]1C[N@@H+](Cc2ccccc2C(F)(F)F)C[C@@H]1CO | C[C@@H]1C[NH+](C[C@@H]2C[NH2+]C[C@@H]2CO)C[C@@H](C)O1 | C[C@@H]1C[NH2+]C[C@@H](C)O1 | Cc1ccccc1C(F)(F)F |
O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C1Cc2ccccc2C1 | c1ccc2c(c1)CC([NH2+][C@@H]1CCCc3c1[nH]c1ccccc31)C2 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C@H1][Ring1][Branch2][NH2+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Branch1][NH2+1][C@@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | 0.563322 | 11.980858 | 3.708537 | 0.368989 | 3.1843 | 0.649882 | 0.563322 | 11.980858 | 0.747607 | [
-1,
-1
] | [
2,
15
] | c1ccc2c(c1)CC([NH2+][C@@H]1CCCc3c1[nH]c1ccccc31)C2 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3 | O=[NH+][O-] | [NH3+]C1Cc2ccccc2C1 |
[NH3+]C[C@@H]1CN(C(=O)Cc2cnn3ccccc23)C[C@@H]1c1ccccc1 | O=C(Cc1cnn2ccccc12)N1CC[C@@H](c2ccccc2)C1 | [NH3+1][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C@@H1][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#C][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | 0.782313 | 9.347811 | 3.599045 | 0.400273 | 1.3609 | 0.426555 | 0.782313 | 9.347811 | 0.418476 | [
4,
18
] | [
4,
18
] | [NH3+]C[C@@H]1CNC[C@@H]1c1ccccc1 | [NH3+]C[C@H]1CCN(C(=O)Cc2cnn3ccccc23)C1 | O=CCc1cnn2ccccc12 | c1ccccc1 |
CCOC(=O)c1[nH]c2ccccc2c1/[NH+]=C\N(C)C | c1ccc2[nH]ccc2c1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][/NH1+1][=C][\N][Branch1][C][C][C] | [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.481841 | 7.900272 | 3.26173 | 0.496649 | 0.6466 | 0.339068 | 0.481841 | 7.900272 | 0.237534 | [
-1,
-1
] | [
4,
13
] | CN(C)/C=[NH+]\c1c[nH]c2ccccc12 | CCOC(=O)c1cc2ccccc2[nH]1 | CCOC=O | CN(C)C=[NH2+] |
COc1ccc(N(CCCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl | O=C(CCCNc1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][Branch2][Ring1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch2][Cl] | [O][=C][Branch1][=N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.680398 | 6.924806 | 2.071542 | 0.836702 | 4.1869 | 0.772679 | 0.680398 | 6.924806 | 0.115601 | [
5,
11
] | [
5,
9
] | CS(=O)(=O)NCCCC(=O)Nc1ccc(Cl)cc1 | CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O | COc1ccccc1Cl | O=CNc1ccc(Cl)cc1 |
C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H]1C[C@H]2CC[C@@H]1C2 | O=S(=O)(NC[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc2ccccc2c1 | [C][C@@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0.923193 | 9.711909 | 3.92383 | 0.307477 | 3.9428 | 0.742782 | 0.923193 | 9.711909 | 0.463989 | [
5,
15
] | [
5,
15
] | C[C@@H](N[SH](=O)=O)[C@H]1C[C@H]2CC[C@@H]1C2 | CCNS(=O)(=O)c1ccc2ccccc2c1 | c1ccc2ccccc2c1 | C1C[C@H]2CC[C@@H]1C2 |
Cc1cccc(OCCNC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)c1 | O=C(NCCOc1ccccc1)c1cc2c([nH]1)CCCC2=O | [C][C][=C][C][=C][C][Branch2][Ring2][C][O][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=O] | 0.806148 | 8.030921 | 2.46906 | 0.723126 | 3.59544 | 0.700238 | 0.806148 | 8.030921 | 0.253865 | [
5,
11
] | [
6,
11
] | CCNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2 | Cc1cccc(OCCNC=O)c1 | Cc1cccc(O)c1 | Cc1c[nH]c2c1C(=O)CC(C)(C)C2 |
Cc1nc2c(N(C)C[C@H]3CC(=O)N(C(C)(C)C)C3)ncnc2o1 | O=C1C[C@H](CNc2ncnc3ocnc23)CN1 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][N][=C][N][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | [O][=C][C][C@H1][Branch1][S][C][N][C][=N][C][=N][C][O][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][N][Ring1][S] | 0.861773 | 9.411471 | 3.625865 | 0.39261 | 2.00942 | 0.505984 | 0.861773 | 9.411471 | 0.426434 | [
-1,
-1
] | [
4,
12
] | ||||
CCNC(=S)NS(=O)(=O)c1ccccc1 | c1ccccc1 | [C][C][N][C][=Branch1][C][=S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.774315 | 7.228675 | 1.968147 | 0.866244 | 0.8593 | 0.365119 | 0.774315 | 7.228675 | 0.153584 | [
-1,
-1
] | [
5,
8
] | O=[SH](=O)c1ccccc1 | CCNC(=S)N[SH](=O)=O | CCNC(N)=S | c1ccccc1 |
O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1 | O=C(COC(=O)/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)o1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | [O][=C][Branch1][P][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | 0.531481 | 8.59889 | 2.120275 | 0.822779 | 3.0708 | 0.635981 | 0.531481 | 8.59889 | 0.324861 | [
7,
15
] | [
6,
15
] | CC(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 | NC(=O)COC(=O)/C=C/c1ccc(F)cc1 | Cc1ccc(F)cc1 | c1ccc(-c2nnco2)cc1 |
OC[C@H](O)C[N@H+]1CCCC12CCN(c1ccc(C(F)(F)F)cn1)CC2 | c1ccc(N2CCC3(CCC[NH2+]3)CC2)nc1 | [O][C][C@H1][Branch1][C][O][C][N@H1+1][C][C][C][C][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S] | [C][=C][C][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][C][C][C][NH2+1][Ring1][Branch1][C][C][Ring1][#Branch2][N][=C][Ring1][S] | 0.730744 | 10.773486 | 4.887179 | 0.032235 | 0.4713 | 0.317598 | 0.730744 | 10.773486 | 0.596686 | [
-1,
-1
] | [
4,
12
] | FC(F)(F)c1ccc(N2CCC3(CCC[NH2+]3)CC2)nc1 | OC[C@H](O)C[N@H+]1CCCC12CCNCC2 | C[C@@H](O)CO | FC(F)(F)c1cccnc1 |
CCCN(Cc1nccn1C)C(=O)Cc1c(C)[nH]c2c(F)cccc12 | O=C(Cc1c[nH]c2ccccc12)NCc1ncc[nH]1 | [C][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | 0.746946 | 9.385827 | 2.5732 | 0.693371 | 3.33022 | 0.667754 | 0.746946 | 9.385827 | 0.423228 | [
4,
13
] | [
4,
13
] | CCCN(C)C(=O)Cc1c(C)[nH]c2c(F)cccc12 | CCCN(Cc1nccn1C)C(C)=O | Cn1ccnc1 | Cc1cc2cccc(F)c2[nH]1 |
Cn1c(COc2ccc3ccccc3c2)nnc1SCc1ccccc1 | c1ccc(CSc2nnc(COc3ccc4ccccc4c3)[nH]2)cc1 | [C][N][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][N][=C][Ring1][P][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | 0.46082 | 10.195217 | 1.949917 | 0.871452 | 4.8396 | 0.852621 | 0.46082 | 10.195217 | 0.524402 | [
2,
18
] | [
4,
17
] | Cn1c(CO)nnc1SCc1ccccc1 | Cn1cnnc1COc1ccc2ccccc2c1 | c1ccc2ccccc2c1 | SCc1ccccc1 |
COc1cc(C(=O)N(C)Cc2nccs2)cc(Cl)c1O | O=C(NCc1nccs1)c1ccccc1 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][C][Branch1][C][Cl][=C][Ring1][P][O] | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.942659 | 9.235897 | 2.337455 | 0.760727 | 2.7829 | 0.600719 | 0.942659 | 9.235897 | 0.404487 | [
-1,
-1
] | [
4,
9
] | CN(C=O)Cc1nccs1 | COc1cc(C(=O)N(C)C)cc(Cl)c1O | COc1cccc(Cl)c1O | c1cscn1 |
O=C(NCC1CC1)C1=NO[C@@]2(CCN(S(=O)(=O)c3cccs3)C2)C1 | O=C(NCC1CC1)C1=NO[C@@]2(CCN(S(=O)(=O)c3cccs3)C2)C1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=N][O][C@@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][Ring1][P] | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=N][O][C@@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][Ring1][P] | 0.844242 | 7.049258 | 3.795639 | 0.344103 | 1.1838 | 0.404864 | 0.844242 | 7.049258 | 0.131157 | [
6,
13
] | [
6,
13
] | O=S(=O)(c1cccs1)N1CC[C@]2(CC=NO2)C1 | O=C(NCC1CC1)C1=NO[C@@]2(CCNC2)C1 | O=CNCC1CC1 | O=[SH](=O)c1cccs1 |
COc1ccc(-c2nn(-c3ccccc3C)cc2C[N@@H+](C)Cc2nc(C)c[nH]2)cc1F | c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ncc[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][N][C][N@@H1+1][Branch1][C][C][C][C][=N][C][Branch1][C][C][=C][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][N][F] | [C][=C][C][=C][Branch2][Ring1][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][NH2+1][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | 0.482614 | 6.168983 | 3.870947 | 0.322587 | 3.24184 | 0.656929 | 0.482614 | 6.168983 | 0.021123 | [
5,
21
] | [
5,
18
] | Cc1c[nH]c(C[N@H+](C)Cc2cnn(-c3ccccc3C)c2)n1 | COc1ccc(-c2nn(-c3ccccc3C)cc2C)cc1F | COc1ccccc1F | C[NH2+]Cc1nc(C)c[nH]1 |
CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)[NH+]=C2SCC(=O)N21 | O=C1CSC2=[NH+]C=C[C@@H](c3ccccc3)N12 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][NH1+1][=C][S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][Ring1][#C] | [O][=C][C][S][C][=NH1+1][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][N] | 0.80799 | 8.503607 | 3.650795 | 0.385487 | 0.599 | 0.333238 | 0.80799 | 8.503607 | 0.312951 | [
-1,
-1
] | [
8,
10
] | COC(=O)C1=C(C)[NH+]=C2SCC(=O)N2C1 | CCOc1ccccc1[C@@H]1C=C(C)[NH+]=C2SCC(=O)N21 | CCOc1ccccc1 | COC=O |
CCN1C(=O)[C@H](NC(=O)C(=O)NCc2ccccc2OC)c2cc(Br)ccc21 | O=C(NCc1ccccc1)C(=O)N[C@H]1C(=O)Nc2ccccc21 | [C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch2] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.690608 | 6.056894 | 2.812404 | 0.625027 | 2.2979 | 0.541317 | 0.690608 | 6.056894 | 0.007112 | [
5,
11
] | [
5,
11
] | COc1ccccc1CNC(=O)C(N)=O | CCN1C(=O)[C@H](NC(=O)C(N)=O)c2cc(Br)ccc21 | CCN1C(=O)Cc2cc(Br)ccc21 | COc1ccccc1C |
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccc(C[NH+]2CCCC2)c1 | O=C(CSc1ccccc1)NCc1cccc(C[NH+]2CCCC2)c1 | [C][C@@H1][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | 0.712076 | 6.330443 | 3.597709 | 0.400655 | 3.3157 | 0.665976 | 0.712076 | 6.330443 | 0.041305 | [
9,
18
] | [
9,
18
] | O=CNCc1cccc(C[NH+]2CCCC2)c1 | C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccccc1 | CCSc1ccc(Cl)cc1 | C[NH+]1CCCC1 |
COC(=O)COc1cccc(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c1 | O=C1N/C(=C/c2ccccc2)C(=O)N1Cc1ccco1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2] | [O][=C][N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][O][Ring1][Branch1] | 0.412485 | 10.028782 | 2.513594 | 0.710402 | 1.7109 | 0.469422 | 0.412485 | 10.028782 | 0.503598 | [
10,
16
] | [
10,
16
] | C=C1NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O | COC(=O)COc1cccc(/C=C2/NC(=O)NC2=O)c1 | COC(=O)COc1ccccc1 | COC(=O)c1ccc(C)o1 |
O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)C(Cl)(Cl)Cl | c1ccc(-c2nc3ncccc3o2)cc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | [C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C] | 0.710544 | 7.819708 | 2.390293 | 0.74563 | 3.8762 | 0.734625 | 0.710544 | 7.819708 | 0.227463 | [
1,
7
] | [
1,
7
] | NCc1ccc(-c2nc3ncccc3o2)cc1 | O=C(NCc1ccccc1)C(Cl)(Cl)Cl | O=CC(Cl)(Cl)Cl | c1cnc2ncoc2c1 |
CC(C)(C)c1ccc(C(=O)NCC(=O)NC2CC2)cc1 | O=C(CNC(=O)c1ccccc1)NC1CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | 0.881897 | 7.558752 | 1.755711 | 0.92694 | 1.9925 | 0.503912 | 0.881897 | 7.558752 | 0.194844 | [
-1,
-1
] | [
3,
9
] | O=C(CNC(=O)c1ccccc1)NC1CC1 | CC(C)(C)c1ccc(C=O)cc1 | CC(C)C | NCC(=O)NC1CC1 |
Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)C(C)(C)C)CC1 | c1ccc(N2CCNCC2)cc1 | [C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | [C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N] | 0.621993 | 8.331764 | 2.10887 | 0.826037 | 2.59792 | 0.578063 | 0.621993 | 8.331764 | 0.291471 | [
9,
13
] | [
3,
13
] | Cc1ccccc1N1CCN(C(=O)C(C)(C)C)CC1 | Cc1cc([N+](=O)[O-])ccc1N1CCNCC1 | O=[NH+][O-] | CC(C)(C)C=O |
CCCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccccn1 | O=S(=O)(NCc1ccccn1)c1ccccc1 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=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][=C][C][=C][Ring1][=Branch1] | 0.840882 | 6.875171 | 2.021385 | 0.851033 | 3.0023 | 0.627591 | 0.840882 | 6.875171 | 0.109396 | [
-1,
-1
] | [
10,
14
] | O=[SH](=O)NCc1ccccn1 | CCCOc1ccc(Cl)cc1S(N)(=O)=O | CCCOc1ccc(Cl)cc1 | Cc1ccccn1 |
COc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)cc1 | O=C(c1ccccc1)c1cnc2ccccc2c1S(=O)(=O)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.422961 | 7.187209 | 2.18722 | 0.803651 | 4.75472 | 0.842225 | 0.422961 | 7.187209 | 0.148401 | [
5,
12
] | [
8,
10
] | Cc1ccc(C(=O)c2cnc3ccc(F)cc3c2)cc1 | COc1ccc(S(=O)(=O)c2ccnc3ccc(F)cc23)cc1 | COc1ccc([SH](=O)=O)cc1 | Cc1ccc(C=O)cc1 |
O=C([O-])C1(S(=O)(=O)c2cccs2)CCOCC1 | O=S(=O)(c1cccs1)C1CCOCC1 | [O][=C][Branch1][C][O-1][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][=C] | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] | 0.763887 | 7.826028 | 3.22743 | 0.506449 | -0.1791 | 0.237938 | 0.763887 | 7.826028 | 0.228254 | [
-1,
-1
] | [
2,
3
] | O=S(=O)(c1cccs1)C1CCOCC1 | O=C([O-])C1CCOCC1 | O=C[O-] | O=[SH](=O)c1cccs1 |
COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc32)cc1 | c1ccc(CSc2nc3ccccc3n2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][Branch1][#C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | 0.378829 | 9.969592 | 2.027266 | 0.849353 | 6.1189 | 1 | 0.378829 | 9.969592 | 0.496199 | [
5,
9
] | [
5,
7
] | Fc1cccc(Cl)c1CSc1nc2ccccc2[nH]1 | COc1ccc(-n2cnc3ccccc32)cc1 | COc1ccccc1 | Fc1cccc(Cl)c1CS |
CNC(=O)c1cccc(NCc2c(C)noc2C)c1 | c1ccc(NCc2cnoc2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][#C] | [C][=C][C][=C][Branch1][#Branch2][N][C][C][C][=N][O][C][=Ring1][Branch1][C][=C][Ring1][=N] | 0.88347 | 7.608818 | 2.042017 | 0.845138 | 2.26314 | 0.53706 | 0.88347 | 7.608818 | 0.201102 | [
-1,
-1
] | [
3,
10
] | Cc1noc(C)c1CNc1ccccc1 | CNC(=O)c1cccc(NC)c1 | CNC=O | Cc1cc(C)on1 |
O=C([O-])c1ccnc(-c2ccnc(NCCc3cscn3)n2)c1 | c1ccc(-c2ccnc(NCCc3cscn3)n2)nc1 | [O][=C][Branch1][C][O-1][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=N][C][Branch1][O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=N][C][Branch1][O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | 0.720693 | 9.336205 | 2.98865 | 0.574672 | 1.0132 | 0.383969 | 0.720693 | 9.336205 | 0.417026 | [
7,
12
] | [
7,
13
] | c1cnc(NCCc2cscn2)nc1 | Nc1nccc(-c2cc(C(=O)[O-])ccn2)n1 | O=C([O-])c1ccncc1 | CCc1cscn1 |
COC[C@H]1CCCN(S(=O)(=O)N2CCC(C)(C(=O)N(C)C)CC2)C1 | O=S(=O)(N1CCCCC1)N1CCCCC1 | [C][O][C][C@H1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][C][Ring2][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 0.725554 | 6.412035 | 3.228189 | 0.506232 | 0.7799 | 0.355395 | 0.725554 | 6.412035 | 0.051504 | [
-1,
-1
] | [
7,
15
] | CN(C)C(=O)C1(C)CCN([SH](=O)=O)CC1 | COC[C@H]1CCCN(S(=O)(=O)N2CCC(C)CC2)C1 | COC[C@H]1CCCNC1 | CN(C)C=O |
COc1ccc(N2C[C@H](c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1 | O=C1C[C@@H](c2nc(-c3ccccc3)no2)CN1c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][C@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | [O][=C][C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.69681 | 7.972602 | 2.569944 | 0.694302 | 3.9191 | 0.739879 | 0.69681 | 7.972602 | 0.246575 | [
5,
11
] | [
5,
8
] | O=C1C[C@@H](c2nc(-c3cccc(Cl)c3)no2)CN1 | COc1ccc(N2CCCC2=O)cc1 | COc1ccccc1 | Clc1cccc(-c2ncon2)c1 |
O=C(N[C@@H]1CCC[N@H+](C2CCCC2)C1)N1CCN(c2ccccc2O)CC1 | O=C(N[C@@H]1CCC[N@H+](C2CCCC2)C1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N] | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][C][C][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | 0.746553 | 6.500598 | 4.011392 | 0.282459 | 1.2137 | 0.408526 | 0.746553 | 6.500598 | 0.062575 | [
1,
17
] | [
2,
17
] | NC(=O)N1CCN(c2ccccc2O)CC1 | O=C(N[C@@H]1CCC[N@H+](C2CCCC2)C1)N1CCNCC1 | C1CC[NH+](C2CCCC2)CC1 | Oc1ccccc1 |
O=C([O-])CCCc1c[nH]c2ccccc12 | c1ccc2[nH]ccc2c1 | [O][=C][Branch1][C][O-1][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | [C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.81051 | 8.803102 | 2.429902 | 0.734314 | 1.2405 | 0.411808 | 0.81051 | 8.803102 | 0.350388 | [
-1,
-1
] | [
2,
5
] | CCCc1c[nH]c2ccccc12 | CCCC(=O)[O-] | O=C[O-] | c1ccc2[nH]ccc2c1 |
CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ncnc3c2CCC3)cc1 | O=C(Nc1ncnc2c1CCC2)c1ccccc1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | [O][=C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.91894 | 6.349481 | 2.282477 | 0.776435 | 2.3997 | 0.553785 | 0.91894 | 6.349481 | 0.043685 | [
5,
12
] | [
5,
12
] | O=C(Nc1ncnc2c1CCC2)c1ccccc1 | CC(C)S(=O)(=O)c1ccc(C(N)=O)cc1 | CC(C)[SH](=O)=O | c1ncc2c(n1)CCC2 |
COc1ccc2c(ccn2CCNC(=O)c2ccc(Br)o2)c1 | O=C(NCCn1ccc2ccccc21)c1ccco1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][P][N][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | 0.755718 | 8.54578 | 2.203596 | 0.798973 | 3.4354 | 0.680636 | 0.755718 | 8.54578 | 0.318223 | [
-1,
-1
] | [
9,
14
] | CCNC(=O)c1ccc(Br)o1 | COc1ccc2c(ccn2CCNC=O)c1 | COc1ccc2[nH]ccc2c1 | Brc1ccco1 |
NC(=O)/C=C\c1ccc(OCc2cccc(F)c2)c(I)c1 | c1ccc(COc2ccccc2)cc1 | [N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][I][=C][Ring1][S] | [C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.620453 | 8.860501 | 2.190666 | 0.802667 | 3.5078 | 0.689504 | 0.620453 | 8.860501 | 0.357563 | [
-1,
-1
] | [
4,
10
] | Fc1cccc(COc2ccccc2I)c1 | COc1ccc(/C=C\C(N)=O)cc1I | C=CC(N)=O | Fc1ccccc1 |
Cc1nc(-c2ccc(NC(=O)COC3CCCCC3)cc2)cs1 | O=C(COC1CCCCC1)Nc1ccc(-c2cscn2)cc1 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][=C][S][Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | 0.883427 | 6.367778 | 2.049045 | 0.84313 | 4.40632 | 0.799553 | 0.883427 | 6.367778 | 0.045972 | [
3,
12
] | [
3,
10
] | O=C(COC1CCCCC1)Nc1ccccc1 | Cc1nc(-c2ccc(NC=O)cc2)cs1 | Cc1nccs1 | COC1CCCCC1 |
CC[C@@H](Nc1ccc2c(c1)CCN2C(=O)c1ccoc1)C(N)=O | O=C(c1ccoc1)N1CCc2ccccc21 | [C][C][C@@H1][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][N][=O] | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | 0.885027 | 6.930723 | 2.910356 | 0.597041 | 2.1583 | 0.524219 | 0.885027 | 6.930723 | 0.11634 | [
2,
12
] | [
3,
12
] | O=C(c1ccoc1)N1CCc2ccccc21 | CC[C@@H](Nc1ccc2c(c1)CCN2)C(N)=O | CC[C@@H](N)C(N)=O | O=Cc1ccoc1 |
COc1cccc2c1OC[C@H](Cc1ccc(Cn3ccnc3)cc1)C2 | c1ccc2c(c1)C[C@@H](Cc1ccc(Cn3ccnc3)cc1)CO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring1] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][O][Ring2][Ring1][Ring2] | 0.713142 | 9.632089 | 2.793826 | 0.630335 | 3.7338 | 0.717184 | 0.713142 | 9.632089 | 0.454011 | [
10,
15
] | [
10,
16
] | Cc1ccc(Cn2ccnc2)cc1 | COc1cccc2c1OC[C@H](Cc1ccc(C)cc1)C2 | COc1cccc2c1OCCC2 | c1c[nH]cn1 |
O=C(c1ccccc1-n1cccc1)N1CCOCC1 | O=C(c1ccccc1-n1cccc1)N1CCOCC1 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | 0.822767 | 9.126025 | 1.996034 | 0.858276 | 1.9497 | 0.49867 | 0.822767 | 9.126025 | 0.390753 | [
-1,
-1
] | [
1,
7
] | c1ccc(-n2cccc2)cc1 | O=C(c1ccccc1)N1CCOCC1 | O=CN1CCOCC1 | c1cc[nH]c1 |
Cc1ccc(NC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc1F | O=C(Cc1nc(-c2ccccc2)n[nH]1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] | [O][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.777632 | 9.279894 | 2.03702 | 0.846566 | 3.10042 | 0.639609 | 0.777632 | 9.279894 | 0.409987 | [
4,
11
] | [
5,
11
] | ||||
CCc1ccc(CC(=O)Nc2ccc(Br)cc2F)cc1 | O=C(Cc1ccccc1)Nc1ccccc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.884562 | 9.114986 | 1.676425 | 0.949593 | 4.3318 | 0.790426 | 0.884562 | 9.114986 | 0.389373 | [
-1,
-1
] | [
5,
9
] | CC(=O)Nc1ccc(Br)cc1F | CCc1ccc(CC(N)=O)cc1 | CCc1ccccc1 | Fc1cccc(Br)c1 |
CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 | O=C(NC(=S)Nc1ccccc1)c1ccccc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | [O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.743811 | 6.734082 | 1.752826 | 0.927764 | 3.301 | 0.664175 | 0.743811 | 6.734082 | 0.09176 | [
8,
14
] | [
4,
12
] | O=C(NC(=S)Nc1ccccc1)c1ccc(F)cc1 | CCC(=O)Nc1ccc(NC(N)=S)cc1 | CCC(N)=O | O=Cc1ccc(F)cc1 |
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][=C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][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] | 0.27951 | 7.575194 | 2.472768 | 0.722066 | 3.76964 | 0.721574 | 0.27951 | 7.575194 | 0.196899 | [
3,
18
] | [
3,
18
] | C=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C | C=CCN(c1cccc(C(=O)OCC)c1C)[SH](=O)=O | CCOC(=O)c1ccccc1C | Cc1ccc([N+](=O)[O-])cc1 |
CCO[C@H](CNC(=O)c1ccnn1C)c1ccccc1 | O=C(NCCc1ccccc1)c1ccn[nH]1 | [C][C][O][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][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][=N][NH1][Ring1][Branch1] | 0.874608 | 6.007576 | 2.673052 | 0.664842 | 1.9277 | 0.495976 | 0.874608 | 6.007576 | 0.000947 | [
7,
13
] | [
7,
13
] | CCO[C@H](CNC=O)c1ccccc1 | CCOCCNC(=O)c1ccnn1C | Cn1cccn1 | c1ccccc1 |
CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cccnc12 | O=S1(=O)CC[C@H](NS(=O)(=O)c2cccc3cccnc23)C1 | [C][C][Branch1][C][C][C][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | 0.790289 | 8.782553 | 2.939991 | 0.588574 | 2.0686 | 0.513233 | 0.790289 | 8.782553 | 0.347819 | [
4,
14
] | [
4,
14
] | CC(C)CNS(=O)(=O)c1cccc2cccnc12 | CC(C)CN([C@H]1CCS(=O)(=O)C1)[SH](=O)=O | O=S1(=O)CCCC1 | c1ccc2ncccc2c1 |
COc1cc(C(C)=O)ccc1OCC(=O)N(C)Cc1ccc(Cl)s1 | O=C(COc1ccccc1)NCc1cccs1 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | 0.700782 | 8.999556 | 2.117745 | 0.823501 | 3.6501 | 0.706933 | 0.700782 | 8.999556 | 0.374944 | [
10,
16
] | [
10,
16
] | CN(Cc1ccc(Cl)s1)C(=O)CO | CNC(=O)COc1ccc(C(C)=O)cc1OC | COc1cccc(C(C)=O)c1 | Cc1ccc(Cl)s1 |
Cc1ccc(SCCNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 | O=C(/C=C/c1ccc2c(c1)OCO2)NCCSc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.494944 | 8.084763 | 2.184626 | 0.804393 | 3.64542 | 0.706359 | 0.494944 | 8.084763 | 0.260595 | [
6,
12
] | [
5,
12
] | CCNC(=O)/C=C/c1ccc2c(c1)OCO2 | C=CC(=O)NCCSc1ccc(C)cc1 | Cc1ccc(S)cc1 | c1ccc2c(c1)OCO2 |
COC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(Br)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.674611 | 6.100414 | 2.095831 | 0.829763 | 3.77922 | 0.722747 | 0.674611 | 6.100414 | 0.012552 | [
5,
16
] | [
5,
16
] | COC(=O)CNS(=O)(=O)c1ccc(Br)cc1 | COC(=O)CN(c1ccc(Cl)cc1C)[SH](=O)=O | Cc1cccc(Cl)c1 | Brc1ccccc1 |
CCOc1cc(C[NH2+]CCCOC)ccc1OCC(=O)[O-] | c1ccccc1 | [C][C][O][C][=C][C][Branch1][Branch2][C][NH2+1][C][C][C][O][C][=C][C][=C][Ring1][=N][O][C][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.546788 | 8.290263 | 3.467385 | 0.43789 | -0.6861 | 0.175841 | 0.546788 | 8.290263 | 0.286283 | [
-1,
-1
] | [
5,
15
] | CCOc1ccccc1OCC(=O)[O-] | CCOc1cccc(C[NH2+]CCCOC)c1 | C[NH2+]CCCOC | O=C([O-])CO |
CC(C)(C)c1nnc(NC(=O)c2csc(NC3CC3)n2)s1 | O=C(Nc1nncs1)c1csc(NC2CC2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][S][Ring1][P] | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][S][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2] | 0.903433 | 6.894762 | 2.543172 | 0.701951 | 3.1187 | 0.641847 | 0.903433 | 6.894762 | 0.111845 | [
-1,
-1
] | [
3,
10
] | O=C(Nc1nncs1)c1csc(NC2CC2)n1 | CC(C)(C)c1nnc(NC=O)s1 | CC(C)C | c1csc(NC2CC2)n1 |
OC[C@@H]1CCC[N@H+](Cc2cc3ccc(F)cc3nc2-c2cccc(Cl)c2)C1 | c1ccc(-c2nc3ccccc3cc2C[NH+]2CCCCC2)cc1 | [O][C][C@@H1][C][C][C][N@H1+1][Branch2][Ring1][=C][C][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | 0.721138 | 8.081476 | 3.978964 | 0.291724 | 3.4815 | 0.686283 | 0.721138 | 8.081476 | 0.260185 | [
6,
18
] | [
6,
18
] | Cc1cc2ccc(F)cc2nc1-c1cccc(Cl)c1 | OC[C@@H]1CCC[N@H+](Cc2cnc3cc(F)ccc3c2)C1 | OC[C@@H]1CCC[NH2+]C1 | Clc1ccccc1 |
COCC[C@H]1CCCCN1C(=O)Nc1ccccc1C1CC1 | O=C(Nc1ccccc1C1CC1)N1CCCCC1 | [C][O][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | [O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1] | 0.89334 | 6.416384 | 2.608692 | 0.683231 | 3.9869 | 0.748183 | 0.89334 | 6.416384 | 0.052048 | [
-1,
-1
] | [
3,
11
] | O=C(Nc1ccccc1C1CC1)N1CCCCC1 | COCC[C@H]1CCCCN1C=O | CCOC | Nc1ccccc1C1CC1 |
O=C([O-])[C@@H]1COCCN(C(=O)Cn2nc3ccccc3n2)C1 | O=C(Cn1nc2ccccc2n1)N1CCCOCC1 | [O][=C][Branch1][C][O-1][C@@H1][C][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][C][O][C][C][Ring1][#Branch1] | 0.695214 | 8.866436 | 3.234156 | 0.504527 | -1.3438 | 0.095287 | 0.695214 | 8.866436 | 0.358305 | [
-1,
-1
] | [
2,
10
] | O=C(Cn1nc2ccccc2n1)N1CCCOCC1 | O=CN1CCOC[C@@H](C(=O)[O-])C1 | O=C[O-] | Cn1nc2ccccc2n1 |
COc1ccc(C2(C(=O)N3CCC[C@@](O)(C[NH+](C)C)C3)CCCC2)cc1 | O=C(N1CCCCC1)C1(c2ccccc2)CCCC1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Ring1][O][C][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | 0.822903 | 10.114908 | 3.649165 | 0.385953 | 1.005 | 0.382965 | 0.822903 | 10.114908 | 0.514364 | [
5,
8
] | [
6,
14
] | C[NH+](C)C[C@]1(O)CCCN(C=O)C1 | COc1ccc(C2(C(=O)N3CCC[C@@H](O)C3)CCCC2)cc1 | COc1ccc(C2CCCC2)cc1 | C[NH+](C)C |
COc1ccc(-n2ncc3c2N=C(O)C[C@@]32C(=O)N(C)c3ccc(C(C)C)cc32)cc1 | O=C1Nc2ccccc2[C@]12CC=Nc1c2cnn1-c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C@@][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][Ring1][=C][C][=C][Ring2][Ring1][=N] | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.691914 | 12.131783 | 3.921776 | 0.308064 | 4.2585 | 0.781449 | 0.691914 | 12.131783 | 0.766473 | [
-1,
-1
] | [
5,
23
] | ||||
CCCN1C(=O)S/C(=C\c2ccc(OC(F)F)c(OCC)c2)C1=O | O=C1NC(=O)/C(=C/c2ccccc2)S1 | [C][C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][#Branch1][=C][\C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Ring2][O][C][C][=C][Ring1][=N][C][Ring2][Ring1][Ring2][=O] | [O][=C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | 0.686862 | 9.402374 | 2.293915 | 0.773167 | 4.133 | 0.766077 | 0.686862 | 9.402374 | 0.425297 | [
-1,
-1
] | [
7,
12
] | CCOc1cc(C)ccc1OC(F)F | CCCN1C(=O)S/C(=C\c2cccc(OCC)c2)C1=O | CCCN1C(=O)CSC1=O | OC(F)F |
C[C@H](CCOC(=O)C[NH+]1CCCCC1)CCc1ccccc1 | O=C(C[NH+]1CCCCC1)OCCCCCc1ccccc1 | [C][C@H1][Branch1][P][C][C][O][C][=Branch1][C][=O][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.746915 | 8.80316 | 3.758362 | 0.354754 | 2.2574 | 0.536357 | 0.746915 | 8.80316 | 0.350395 | [
3,
15
] | [
7,
13
] | CC(=O)OCC[C@@H](C)CCc1ccccc1 | CCCCOC(=O)C[NH+]1CCCCC1 | C1CC[NH2+]CC1 | CCc1ccccc1 |
COC(=O)c1sccc1-n1cc(-c2ccc(OCc3ccccc3)cc2)nn1 | c1ccc(COc2ccc(-c3cn(-c4ccsc4)nn3)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][=N][Ring2][Ring1][Ring1] | [C][=C][C][=C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][P][C][=C][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=N][Ring1][#Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | 0.456975 | 6.952418 | 2.215962 | 0.795439 | 4.3614 | 0.794052 | 0.456975 | 6.952418 | 0.119052 | [
8,
15
] | [
8,
11
] | c1ccc(COc2ccc(-c3c[nH]nn3)cc2)cc1 | COC(=O)c1sccc1-n1ccnn1 | COC(=O)c1cccs1 | c1ccc(COc2ccccc2)cc1 |
CCS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2 | O=C(CNc1ccc2c(c1)OCCO2)Nc1ccccc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.724232 | 7.201882 | 2.287691 | 0.774945 | 3.0151 | 0.629159 | 0.724232 | 7.201882 | 0.150235 | [
8,
16
] | [
6,
16
] | CCS(=O)(=O)N(C)c1ccc2c(c1)OCCO2 | CCS(=O)(=O)NCC(=O)Nc1ccc(Br)cc1 | O=CNc1ccc(Br)cc1 | c1ccc2c(c1)OCCO2 |
Cc1cc(C[C@@H]2CN(C(=O)Cc3cccnc3)C[C@H]2O)on1 | O=C(Cc1cccnc1)N1CC[C@H](Cc2ccno2)C1 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][=C][O][O][N][=Ring2][Ring1][Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][O] | 0.910471 | 9.509314 | 3.296441 | 0.486731 | 0.98252 | 0.380211 | 0.910471 | 9.509314 | 0.438664 | [
3,
10
] | [
4,
7
] | O=C(Cc1cccnc1)N1CC[C@H](O)C1 | Cc1cc(C[C@@H]2CNC[C@H]2O)on1 | Cc1cc(C)on1 | O=CCc1cccnc1 |
CCc1ccccc1C[N@H+]1C[C@@H](C(=O)[O-])C[C@@H](C(=O)Nc2ccc(C)nc2)C1 | O=C(Nc1cccnc1)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N@H1+1][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | 0.756634 | 8.63424 | 4.373225 | 0.179079 | 0.36202 | 0.304213 | 0.756634 | 8.63424 | 0.32928 | [
7,
19
] | [
8,
16
] | Cc1ccc(NC(=O)[C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)cn1 | CCc1ccccc1C[N@@H+]1CCC[C@H](C(=O)[O-])C1 | CCc1ccccc1C | Cc1ccc(NC=O)cn1 |
CC(=O)NCCOc1ccc(C#N)cc1 | c1ccccc1 | [C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.746125 | 8.047492 | 1.769177 | 0.923092 | 1.07318 | 0.391315 | 0.746125 | 8.047492 | 0.255937 | [
-1,
-1
] | [
3,
6
] | CCOc1ccc(C#N)cc1 | CC(=O)NCCO | CC(N)=O | N#Cc1ccccc1 |
CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC | O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1 | [C][C][C@@H1][Branch1][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1][O][C] | [O][=C][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C] | 0.579478 | 10.1582 | 2.990352 | 0.574185 | 2.9597 | 0.622373 | 0.579478 | 10.1582 | 0.519775 | [
-1,
-1
] | [
4,
10
] | COc1cc(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 | CC[C@@H](C)Oc1c(Cl)cc(C)cc1OC | CC[C@@H](C)O | CN1C(=O)CC(=O)N(C)C1=O |
Cc1ccnc(/N=C/c2c([O-])c([N+](=O)[O-])cc3oc4c(c23)CCCC4)c1 | C(=N/c1ccccn1)\c1cccc2oc3c(c12)CCCC3 | [C][C][=C][C][=N][C][Branch2][Ring2][C][/N][=C][/C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][O][C][=C][Branch1][=Branch1][C][Ring1][=N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2] | [C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=N][Ring1][=Branch1][\C][=C][C][=C][C][O][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | 0.406286 | 6.762704 | 3.434659 | 0.44724 | 3.74742 | 0.718852 | 0.406286 | 6.762704 | 0.095338 | [
-1,
-1
] | [
7,
11
] | O=[N+]([O-])c1cc2oc3c(c2cc1[O-])CCCC3 | Cc1ccnc(/N=C/c2c([O-])ccc3oc4c(c23)CCCC4)c1 | C=Nc1cc(C)ccn1 | O=[NH+][O-] |
CS(=O)(=O)c1ccccc1C(F)(F)F | c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.731685 | 9.022594 | 1.900277 | 0.885635 | 2.1089 | 0.518169 | 0.731685 | 9.022594 | 0.377824 | [
-1,
-1
] | [
3,
9
] | FC(F)(F)c1ccccc1 | CS(=O)(=O)c1ccccc1 | C[SH](=O)=O | FC(F)F |
CNc1ccc(-c2ccc(C(=O)N(Cc3cnn(C)c3)C3CC3)cc2)cc1 | O=C(c1ccc(-c2ccccc2)cc1)N(Cc1cn[nH]c1)C1CC1 | [C][N][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | 0.724463 | 7.105873 | 2.18285 | 0.8049 | 3.9336 | 0.741655 | 0.724463 | 7.105873 | 0.138234 | [
5,
12
] | [
5,
11
] | Cn1cc(CN(C(=O)c2ccccc2)C2CC2)cn1 | CNc1ccc(-c2ccc(C=O)cc2)cc1 | CNc1ccccc1 | Cn1cc(CNC2CC2)cn1 |
CCOC(=O)c1cn([C@H](CC)C(=O)[O-])nc1[N+](=O)[O-] | c1cn[nH]c1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][N][=C][Ring1][O][N+1][=Branch1][C][=O][O-1] | [C][C][=N][NH1][C][=Ring1][Branch1] | 0.39292 | 9.233716 | 3.634866 | 0.390038 | -0.331 | 0.219333 | 0.39292 | 9.233716 | 0.404215 | [
-1,
-1
] | [
7,
15
] | CCOC(=O)c1c[nH]nc1[N+](=O)[O-] | CCOC(=O)c1cnn([C@H](CC)C(=O)[O-])c1 | CCCC(=O)[O-] | O=[NH+][O-] |