DockingScore
float64 6
12.2
| smiles
stringlengths 23
93
| scaffold_smiles
stringlengths 7
93
| selfies
stringlengths 81
361
| scaffold_selfies
stringlengths 31
343
| sa
float64 1.31
7.01
| norm_sa
float64 0
1
| sol
float64 -2.95
5.28
| norm_sol
float64 0
0.91
| qed
float64 0.17
0.94
| dock
float64 6
12.2
| norm_dock
float64 0
0.78
| split_min
sequencelengths 2
2
| split_std
sequencelengths 2
2
| overlap_p1
stringlengths 0
80
| overlap_p2
stringlengths 0
76
| seperate_p1
stringlengths 0
47
| seperate_p2
stringlengths 0
55
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
9.984831 | O=C(NCCCc1ccccc1)N(Cc1ccoc1)Cc1cccs1 | O=C(NCCCc1ccccc1)N(Cc1ccoc1)Cc1cccs1 | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | 2.263911 | 0.78174 | 4.6857 | 0.833771 | 0.596771 | 9.984831 | 0.498104 | [
1,
12
] | [
1,
12
] | O=CN(Cc1ccoc1)Cc1cccs1 | O=C(NCCCc1ccccc1)NCc1cccs1 | NCCCc1ccccc1 | Cc1ccoc1 |
8.173927 | CCOC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 | O=C(Nc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | 2.823076 | 0.621978 | 4.5712 | 0.819748 | 0.554139 | 8.173927 | 0.271741 | [
11,
18
] | [
11,
18
] | O=Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 | CCOC(=O)c1ccccc1NC(=O)c1ccc([NH-])cc1 | CCOC(=O)c1ccccc1N | O=[SH](=O)c1cccs1 |
8.229419 | COC(=O)c1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1 | O=S(=O)(Nc1ccncc1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.951793 | 0.870916 | 1.97742 | 0.502065 | 0.872948 | 8.229419 | 0.278677 | [
-1,
-1
] | [
7,
11
] | O=[SH](=O)Nc1ccncc1 | COC(=O)c1ccc(S(N)(=O)=O)c(C)c1 | COC(=O)c1cccc(C)c1 | c1ccncc1 |
11.546957 | Cc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)c2ccccc2)c1 | O=C(Nc1ccccc1)[C@H](OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccccc1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][P][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][P][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.132251 | 0.247928 | 4.73864 | 0.840255 | 0.606629 | 11.546957 | 0.69337 | [
9,
13
] | [
9,
13
] | O=C(OCc1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cc1cc(C)cc(NC(=O)[C@H](OC=O)c2ccccc2)c1 | Cc1cc(C)cc(NC=O)c1 | C1=C[C@H]2CC[C@@H]1C2 |
7.966166 | O=C(Nc1nc2ccccc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | O=C(Nc1nc2ccccc2s1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P] | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P] | 1.953603 | 0.870399 | 4.3492 | 0.792557 | 0.519633 | 7.966166 | 0.245771 | [
11,
15
] | [
2,
15
] | ||||
10.45558 | CCOCC[N@H+]1CCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C[C@@H]1CC | c1ccc(N2CC[NH2+]CC2)cc1 | [C][C][O][C][C][N@H1+1][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][Ring1][C][#N][=C][Ring1][N][C][C@@H1][Ring2][Ring1][C][C][C] | [C][=C][C][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][=C][Ring1][N] | 4.732338 | 0.076475 | 0.56868 | 0.329525 | 0.322563 | 10.45558 | 0.556947 | [
-1,
-1
] | [
8,
13
] | N#Cc1cccc(N)c1[N+](=O)[O-] | CCOCC[N@H+]1CCN(c2cc(N)cc(C#N)c2)C[C@@H]1CC | CCOCC[N@H+]1CCNC[C@@H]1CC | O=[NH+][O-] |
7.983788 | Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCN(c4nccn5c(C)nnc45)C3)CC2=O)cc1C | O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)[C@@H]1CC(=O)N(c2ccccc2)C1 | [C][C][=C][C][=C][Branch2][Ring2][O][N][C][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][P][C][=N][C][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C][C] | [O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][=C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | 3.368356 | 0.466184 | 1.79756 | 0.480036 | 0.674145 | 7.983788 | 0.247973 | [
4,
14
] | [
7,
14
] | Cc1nnc2c(N3CC[C@H](NC=O)C3)nccn12 | Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCNC3)CC2=O)cc1C | Cc1ccc(N2CCCC2=O)cc1C | Cc1nnc2cnccn12 |
8.78746 | C=CCc1ccc(OC(=O)C[N+](CC)(CC)CC)c(OC)c1 | c1ccccc1 | [C][=C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.755396 | 0.641315 | 3.2056 | 0.652491 | 0.304082 | 8.78746 | 0.348433 | [
-1,
-1
] | [
6,
10
] | CC[N+](CC)(CC)CC(=O)O | C=CCc1ccc(OC(C)=O)c(OC)c1 | C=CCc1cccc(OC)c1 | CC[NH+](CC)CC |
7.801043 | Cc1nccn1CC1(CNC(=O)Nc2ccc(Cl)c3ncccc23)CC1 | O=C(NCC1(Cn2ccnc2)CC1)Nc1cccc2ncccc12 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 2.631079 | 0.676835 | 3.99502 | 0.749178 | 0.713703 | 7.801043 | 0.22513 | [
5,
12
] | [
5,
12
] | CC1(CNC(=O)Nc2ccc(Cl)c3ncccc23)CC1 | Cc1nccn1CC1(CNC(N)=O)CC1 | Cc1ncc[nH]1 | Clc1cccc2cccnc12 |
7.550253 | COc1cc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCC#N | O=C(/C=C\c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][O][C][=C][C][Branch2][Ring2][Ring2][/C][=C][\C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch2][O][C][C][#N] | [O][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | 2.309802 | 0.768628 | 2.4523 | 0.560228 | 0.594831 | 7.550253 | 0.193782 | [
6,
12
] | [
4,
12
] | C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | COc1cc(/C=C\C(=O)N2CCNCC2)ccc1OCC#N | COc1ccccc1OCC#N | Cc1ccc([SH](=O)=O)cc1 |
10.553135 | O=C1CCCN1CCC(=O)N(Cc1ccc(O)cc1)Cc1cccnc1 | O=C1CCCN1CCC(=O)N(Cc1ccccc1)Cc1cccnc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | 2.220348 | 0.794186 | 2.3285 | 0.545065 | 0.829034 | 10.553135 | 0.569142 | [
5,
11
] | [
7,
10
] | O=CN(Cc1ccc(O)cc1)Cc1cccnc1 | O=C(CCN1CCCC1=O)NCc1cccnc1 | CCN1CCCC1=O | Cc1ccc(O)cc1 |
10.195813 | CSc1ccccc1C(=O)[C@H]1CCC[N@@H+](Cc2ccc(NC(C)=O)cc2)C1 | O=C(c1ccccc1)[C@H]1CCC[N@@H+](Cc2ccccc2)C1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring1][P] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | 3.875847 | 0.321187 | 3.0447 | 0.632784 | 0.595467 | 10.195813 | 0.524477 | [
9,
15
] | [
9,
15
] | CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1 | CSc1ccccc1C(=O)[C@H]1CCC[N@@H+](C)C1 | CSc1ccccc1C=O | CC(=O)Nc1ccccc1 |
10.965711 | Cc1ccc(N2CCC([N@@H+]3CCC[C@@H](c4nc[nH]n4)C3)CC2)cc1Cl | c1ccc(N2CCC([N@@H+]3CCC[C@@H](c4nc[nH]n4)C3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N@@H1+1][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][Cl] | [C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N@@H1+1][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | 4.655141 | 0.098531 | 2.19782 | 0.529059 | 0.881809 | 10.965711 | 0.620714 | [
4,
8
] | [
8,
13
] | c1nc([C@@H]2CCC[NH2+]C2)n[nH]1 | Cc1ccc(N2CCC([NH+]3CCCCC3)CC2)cc1Cl | Cc1ccc(N2CCCCC2)cc1Cl | c1nc[nH]n1 |
9.208871 | Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=O)[N-]C1=O | O=C1[N-]C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][/C][=C][\S][C][=Branch1][C][=O][N-1][C][Ring1][=Branch1][=O] | [O][=C][N-1][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][/C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring2][Ring1][Ring1] | 3.231143 | 0.505388 | 2.93962 | 0.619914 | 0.786129 | 9.208871 | 0.401109 | [
3,
13
] | [
3,
13
] | Cc1ccccc1/C=C1\SC(=O)[N-]C1=O | Cc1ccc(N2CCOCC2)cc1C | C1COCCN1 | O=C1CSC(=O)[N-]1 |
9.076659 | Cc1cc(F)ccc1NC(=O)C[NH+]1CCC([C@@H](O)c2ccccn2)CC1 | O=C(C[NH+]1CCC(Cc2ccccn2)CC1)Nc1ccccc1 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=N][C@@H1][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | [O][=C][Branch2][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.811051 | 0.3397 | 1.49612 | 0.443116 | 0.758821 | 9.076659 | 0.384582 | [
7,
15
] | [
8,
15
] | O=CC[NH+]1CCC([C@@H](O)c2ccccn2)CC1 | Cc1cc(F)ccc1NC(=O)C[NH+]1CCCCC1 | Cc1cc(F)ccc1N | OCc1ccccn1 |
9.05372 | COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1 | O=C(Nc1ccccc1)C1=CNc2ncnn2[C@H]1c1ccc(OCc2ccccc2)cc1 | [C][O][C][=C][C][Branch2][Ring1][P][C@H1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 3.002829 | 0.57062 | 4.9324 | 0.863987 | 0.385767 | 9.05372 | 0.381715 | [
4,
27
] | [
4,
6
] | CC1=C(C(=O)Nc2ccccc2)Cn2ncnc2N1 | COc1cc([C@H]2C=C(C)Nc3ncnn32)ccc1OCc1ccc(F)cc1 | COc1ccccc1OCc1ccc(F)cc1 | O=CNc1ccccc1 |
7.693505 | O=C(CSc1nnc2n1CCN2c1ccccc1)NCc1ccc2c(c1)OCO2 | O=C(CSc1nnc2n1CCN2c1ccccc1)NCc1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 2.374771 | 0.750065 | 2.567 | 0.574276 | 0.626817 | 7.693505 | 0.211688 | [
11,
17
] | [
11,
17
] | ||||
6.376122 | O=S(=O)(CCO)c1cc(Cl)cc(Cl)c1 | c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][Ring2][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.232097 | 0.790829 | 1.7594 | 0.475362 | 0.894821 | 6.376122 | 0.047015 | [
-1,
-1
] | [
2,
5
] | O=[SH](=O)c1cc(Cl)cc(Cl)c1 | O=[SH](=O)CCO | CCO | Clc1cccc(Cl)c1 |
11.313851 | O=C([C@H]1CCCO1)N1CC[C@H](c2nc(O)c3c(n2)C[N@H+](C2CCCCC2)CC3)C1 | O=C([C@H]1CCCO1)N1CC[C@H](c2ncc3c(n2)C[N@H+](C2CCCCC2)CC3)C1 | [O][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][=C][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C@H1][Branch2][Ring1][O][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch1] | 4.692565 | 0.087839 | 0.9508 | 0.376326 | 0.788444 | 11.313851 | 0.664231 | [
6,
19
] | [
10,
19
] | Oc1ncnc2c1CC[N@@H+](C1CCCCC1)C2 | O=C([C@H]1CCCO1)N1CC[C@H](c2nc(O)c3c(n2)C[NH2+]CC3)C1 | O=C([C@H]1CCCO1)N1CCCC1 | C1CCCCC1 |
9.774102 | C[C@H](Cc1ccccc1F)[NH+]1CCN(CCO)CC1 | c1ccc(CC[NH+]2CCNCC2)cc1 | [C][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1+1][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | [C][=C][C][=C][Branch1][O][C][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | 3.915542 | 0.309845 | -0.0505 | 0.253688 | 0.782783 | 9.774102 | 0.471763 | [
-1,
-1
] | [
9,
13
] | OCCN1CC[NH2+]CC1 | C[C@H](Cc1ccccc1F)[NH+]1CCNCC1 | CCCc1ccccc1F | CCO |
8.820877 | CC(=O)N1CCO[C@@H](CNc2cncc(C(N)=O)n2)C1 | c1cnc(NC[C@H]2CNCCO2)cn1 | [C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][C][C][N][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][=Branch2][C][Ring1][P] | [C][=C][N][=C][Branch1][O][N][C][C@H1][C][N][C][C][O][Ring1][=Branch1][C][=N][Ring1][=C] | 3.059118 | 0.554538 | -0.7653 | 0.166141 | 0.748855 | 8.820877 | 0.35261 | [
-1,
-1
] | [
7,
14
] | ||||
8.635759 | Cc1nc(C2CCN(C(=O)c3ccccc3)CC2)nc2c1CCCN2Cc1ccccn1 | O=C(c1ccccc1)N1CCC(c2ncc3c(n2)N(Cc2ccccn2)CCC3)CC1 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][C][=C][Ring2][Ring1][Ring2][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] | 2.491104 | 0.716827 | 4.15262 | 0.76848 | 0.62588 | 8.635759 | 0.32947 | [
3,
24
] | [
3,
24
] | Cc1ncnc2c1CCCN2Cc1ccccn1 | Cc1nc(C2CCN(C(=O)c3ccccc3)CC2)nc2c1CCCN2 | O=C(c1ccccc1)N1CCCCC1 | Cc1ccccn1 |
6.956288 | CCCCCNC(=O)COc1ccc(S(=O)(=O)NCCC)cc1C | c1ccccc1 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][Ring1][=N][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.979271 | 0.863065 | 2.36852 | 0.549966 | 0.596262 | 6.956288 | 0.119536 | [
9,
13
] | [
8,
13
] | CCCNS(=O)(=O)c1ccc(O)c(C)c1 | CCCCCNC(=O)COc1ccccc1C | CCCCCNC(C)=O | CCCN[SH](=O)=O |
9.398068 | Cc1cccc(OCC[N@@H+]2CCO[C@@H](c3noc(C)n3)C2)c1 | c1ccc(OCC[N@@H+]2CCO[C@@H](c3ncon3)C2)cc1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N@@H1+1][C][C][O][C@@H1][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N@@H1+1][C][C][O][C@@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | 4.322868 | 0.193466 | 0.72164 | 0.348259 | 0.88186 | 9.398068 | 0.424759 | [
5,
13
] | [
7,
13
] | Cc1nc([C@H]2C[N@H+](C)CCO2)no1 | Cc1cccc(OCC[NH+]2CCOCC2)c1 | COc1cccc(C)c1 | Cc1ncno1 |
10.336906 | Nc1nc(CSc2ccccc2)nc(Nc2ccccc2)n1 | c1ccc(Nc2ncnc(CSc3ccccc3)n2)cc1 | [N][C][=N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | 2.02133 | 0.851049 | 3.4897 | 0.687287 | 0.702574 | 10.336906 | 0.542113 | [
3,
13
] | [
3,
13
] | Nc1ncnc(Nc2ccccc2)n1 | Nc1ncnc(CSc2ccccc2)n1 | CSc1ccccc1 | Nc1ccccc1 |
8.241107 | C[NH+](C)C1(CNC(=O)c2cn3cc(Cl)ccc3[nH+]2)CCOCC1 | O=C(NCC1CCOCC1)c1cn2ccccc2[nH+]1 | [C][NH1+1][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=NH1+1][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2] | 4.606394 | 0.112459 | -0.1697 | 0.239089 | 0.812928 | 8.241107 | 0.280138 | [
-1,
-1
] | [
2,
7
] | O=C(NCC1CCOCC1)c1cn2cc(Cl)ccc2[nH+]1 | C[NH+](C)C1(CNC=O)CCOCC1 | C[NH2+]C | Clc1ccc2[nH+]ccn2c1 |
6.852499 | O=C([O-])c1cn(-c2ccc(Cl)cc2F)nn1 | c1ccc(-n2ccnn2)cc1 | [O][=C][Branch1][C][O-1][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][=N][Ring1][=N] | [C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | 2.764814 | 0.638625 | 0.4233 | 0.311719 | 0.762939 | 6.852499 | 0.106562 | [
-1,
-1
] | [
2,
5
] | Fc1cc(Cl)ccc1-n1ccnn1 | O=C([O-])c1c[nH]nn1 | O=C[O-] | Fc1cccc(Cl)c1 |
6.598098 | COCC[C@@]1(C(=O)[O-])CCCN(c2nccnc2OC)C1 | c1cnc(N2CCCCC2)cn1 | [C][O][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][C][Ring1][P] | [C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][N] | 3.525923 | 0.421165 | -0.1418 | 0.242506 | 0.721126 | 6.598098 | 0.074762 | [
-1,
-1
] | [
4,
11
] | COCC[C@H]1CCCN(c2nccnc2OC)C1 | COCC[C@@]1(C(=O)[O-])CCCNC1 | O=C[O-] | COc1cnccn1 |
11.020494 | Cc1ccccc1OCCNC(=O)/C(=C\c1ccccc1)c1ccccc1 | O=C(NCCOc1ccccc1)/C(=C\c1ccccc1)c1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.935749 | 0.8755 | 4.73082 | 0.839298 | 0.377049 | 11.020494 | 0.627562 | [
6,
13
] | [
10,
13
] | ||||
9.788389 | O=C(NCCc1ccccc1)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2 | O=C(NCCc1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][C][=C][C@@H1][Ring1][=Branch2][C][Ring1][Branch1] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] | 4.26458 | 0.21012 | 0.5335 | 0.325216 | 0.802084 | 9.788389 | 0.473549 | [
-1,
-1
] | [
10,
12
] | O=C([O-])[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(NCCc1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2 | O=CNCCc1ccccc1 | O=C[O-] |
9.866357 | C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 | O=C(Cc1nc2ccccc2nc1N1CCCCC1)NCCc1ccccc1 | [C][C@@H1][C][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C] | [O][=C][Branch2][Ring1][Branch2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.098192 | 0.543374 | 3.83218 | 0.729233 | 0.664088 | 9.866357 | 0.483295 | [
5,
18
] | [
5,
18
] | N#C[C@@H](C(=O)NCCc1ccccc1)c1cnc2ccccc2n1 | C[C@@H]1CCCN(c2nc3ccccc3nc2CC#N)C1 | C[C@@H]1CCCNC1 | O=CNCCc1ccccc1 |
10.774789 | CSc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CC1 | O=C(NCC(c1ccccc1)C1CC1)C(=O)Nc1ccccc1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.861638 | 0.610961 | 2.761 | 0.598037 | 0.539673 | 10.774789 | 0.596849 | [
7,
16
] | [
10,
16
] | ||||
10.016883 | COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1 | O=C(C1=CC(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Ring1][#C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][=C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.041221 | 0.559651 | 3.46172 | 0.68386 | 0.559586 | 10.016883 | 0.50211 | [
6,
14
] | [
8,
23
] | Cc1ccc([C@H]2C=C(O)C(=O)N2CCCn2ccnc2)o1 | COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2)c1 | COc1cccc(C=O)c1 | Cc1ccco1 |
10.490134 | COc1ccc2[nH]c(C[N@@H+]3C[C@@H]4CC[C@H]3CN(c3cnccn3)C4)c(C)c2c1 | c1ccc2[nH]c(C[N@@H+]3C[C@@H]4CC[C@H]3CN(c3cnccn3)C4)cc2c1 | [C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | [C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | 5.146909 | 0 | 1.95862 | 0.499763 | 0.728732 | 10.490134 | 0.561267 | [
7,
16
] | [
8,
16
] | c1cnc(N2C[C@H]3CC[C@@H](C2)[NH2+]C3)cn1 | COc1ccc2[nH]c(C[N@@H+]3C[C@@H]4CC[C@H]3CNC4)c(C)c2c1 | COc1ccc2[nH]c(C)c(C)c2c1 | c1cnccn1 |
8.857162 | Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1cccc2cc[nH]c12 | O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccc2cc[nH]c12 | [C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | 2.073804 | 0.836056 | 3.96462 | 0.745455 | 0.752932 | 8.857162 | 0.357145 | [
3,
16
] | [
3,
16
] | Cc1ccccc1NC(=O)c1cccc2cc[nH]c12 | Cc1cc(C(=O)N2CCCC2)ccc1NC=O | O=CN1CCCC1 | c1ccc2[nH]ccc2c1 |
10.074136 | Cc1ccccc1-c1cc2cc(C(N)=[NH2+])ccc2[nH]1 | c1ccc(-c2cc3ccccc3[nH]2)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N] | [C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C] | 2.648218 | 0.671938 | 1.60772 | 0.456785 | 0.469217 | 10.074136 | 0.509267 | [
-1,
-1
] | [
6,
11
] | ||||
6.113239 | CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1 | c1ccc(-n2ncc3c(N4CCNCC4)ncnc32)cc1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | 2.236338 | 0.789618 | 2.7474 | 0.596371 | 0.688503 | 6.113239 | 0.014155 | [
8,
17
] | [
8,
17
] | Clc1ccc(-n2ncc3cncnc32)cc1 | CCOC(=O)N1CCN(c2ncnc3[nH]ncc23)CC1 | CCOC(=O)N1CCNCC1 | Clc1ccccc1 |
8.397044 | Cc1nnc(SCCC(=O)N2CC[N@H+]3CCNC(=O)[C@@H]3C2)s1 | O=C1NCC[N@@H+]2CCN(C(=O)CCSc3nncs3)C[C@@H]12 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][C][=Branch1][C][=O][N][C][C][N@H1+1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Ring1][O][S][Ring2][Ring1][Branch1] | [O][=C][N][C][C][N@@H1+1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][S][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S] | 4.617687 | 0.109232 | -1.44578 | 0.082797 | 0.655028 | 8.397044 | 0.299631 | [
-1,
-1
] | [
5,
9
] | ||||
10.471345 | CC[NH+]1CCC(N(CCc2ccccn2)C(=O)c2nn(C)c3ccccc23)CC1 | O=C(c1n[nH]c2ccccc12)N(CCc1ccccn1)C1CC[NH2+]CC1 | [C][C][NH1+1][C][C][C][Branch2][Ring2][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][O] | [O][=C][Branch1][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1] | 3.379769 | 0.462923 | 1.7204 | 0.470586 | 0.695038 | 10.471345 | 0.558918 | [
5,
16
] | [
5,
16
] | Cn1nc(C(=O)NCCc2ccccn2)c2ccccc21 | CC[NH+]1CCC(N(C=O)CCc2ccccn2)CC1 | CC[NH+]1CCCCC1 | Cn1ncc2ccccc21 |
10.292963 | O=C(CN1C(=O)C(c2ccccc2)=NC12CCCC2)NC1CCCCC1 | O=C(CN1C(=O)C(c2ccccc2)=NC12CCCC2)NC1CCCCC1 | [O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | 2.878839 | 0.606046 | 3.0371 | 0.631853 | 0.904272 | 10.292963 | 0.53662 | [
1,
6
] | [
2,
6
] | O=C1NC2(CCCC2)N=C1c1ccccc1 | O=C(CN1C(=O)C=NC12CCCC2)NC1CCCCC1 | CC(=O)NC1CCCCC1 | c1ccccc1 |
8.342502 | COc1cccc(NC(=O)CCC(=O)[O-])c1 | c1ccccc1 | [C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1][=C][Ring1][=C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.144446 | 0.815873 | 0.1638 | 0.279936 | 0.769487 | 8.342502 | 0.292813 | [
-1,
-1
] | [
6,
11
] | NC(=O)CCC(=O)[O-] | CCC(=O)Nc1cccc(OC)c1 | COc1ccccc1 | O=C[O-] |
10.774944 | COc1ccc([C@@H](NC(=O)c2nnn(-c3ccccc3)c2C)c2ccncc2)cc1 | O=C(N[C@H](c1ccccc1)c1ccncc1)c1cn(-c2ccccc2)nn1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | 2.633342 | 0.676188 | 3.49872 | 0.688392 | 0.53664 | 10.774944 | 0.596868 | [
5,
13
] | [
5,
9
] | Cc1c(C(=O)NCc2ccncc2)nnn1-c1ccccc1 | COc1ccc([C@@H](NC=O)c2ccncc2)cc1 | COc1ccccc1 | Cc1cnnn1-c1ccccc1 |
6.343692 | O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(I)c1 | O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.84601 | 0.90114 | 4.3888 | 0.797407 | 0.601321 | 6.343692 | 0.042961 | [
1,
6
] | [
1,
7
] | Nc1ccc(NC(=O)c2ccco2)cc1 | Nc1ccc(NC(=O)c2cccc(I)c2)cc1 | O=Cc1cccc(I)c1 | O=Cc1ccco1 |
8.01597 | CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 | O=C(COc1ccccc1)N1CCc2ccccc21 | [C][C][C@@H1][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][#C] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | 2.874886 | 0.607176 | 3.30044 | 0.664107 | 0.724693 | 8.01597 | 0.251996 | [
11,
19
] | [
11,
19
] | CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C=O | CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)N1CCc2ccccc21 | CCCOc1cc(C)cc(C)c1 | CN(C)[SH](=O)=O |
11.296082 | O[C@@H]1C[N@@H+](Cc2cccc(OCc3ccccn3)c2)C[C@H]1Cc1ccncc1 | c1ccc(COc2cccc(C[N@@H+]3CC[C@H](Cc4ccncc4)C3)c2)nc1 | [O][C@@H1][C][N@@H1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][C@H1][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring2][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N@@H1+1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][O] | 4.075806 | 0.264055 | 1.6739 | 0.46489 | 0.658688 | 11.296082 | 0.66201 | [
3,
20
] | [
3,
20
] | O[C@@H]1C[NH2+]C[C@H]1Cc1ccncc1 | O[C@H]1CC[N@H+](Cc2cccc(OCc3ccccn3)c2)C1 | Cc1cccc(OCc2ccccn2)c1 | Cc1ccncc1 |
6.609448 | CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1 | S=C1NC=C[C@@H](c2ccccc2)N1 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=S][N][Ring2][Ring1][=Branch1] | [S][=C][N][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N] | 2.854089 | 0.613118 | 2.3392 | 0.546375 | 0.377377 | 6.609448 | 0.076181 | [
2,
9
] | [
2,
9
] | CC1=C[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1 | CC1=C(C(=O)OC(C)C)CNC(=S)N1 | CC(C)OC=O | O=[N+]([O-])c1ccccc1 |
6.850462 | O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc([N+](=O)[O-])c1[O-] | O=C(Nc1ccccc1)c1ccccc1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][O-1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.508074 | 0.711979 | 3.8809 | 0.735201 | 0.663385 | 6.850462 | 0.106308 | [
-1,
-1
] | [
10,
16
] | O=[N+]([O-])c1cc(Cl)ccc1[O-] | O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1[O-] | O=CNc1cc(Cl)ccc1Cl | O=[NH+][O-] |
11.522005 | Cc1cccc([C@@H](C(=O)NCc2ncc3c(n2)CCC3)[NH+](C)C)c1 | O=C(Cc1ccccc1)NCc1ncc2c(n1)CCC2 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | 3.690039 | 0.374275 | 0.77572 | 0.354883 | 0.853875 | 11.522005 | 0.690251 | [
5,
10
] | [
5,
8
] | C[NH+](C)CC(=O)NCc1ncc2c(n1)CCC2 | Cc1cccc([C@@H](C=O)[NH+](C)C)c1 | Cc1ccccc1 | NCc1ncc2c(n1)CCC2 |
10.262252 | C[NH+](C)C/C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 | c1ccc(Nc2ncnc3cc(O[C@@H]4CCOC4)ccc23)cc1 | [C][NH1+1][Branch1][C][C][C][/C][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C@@H1][C][C][O][C][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=N][C][=C][C][Branch1][=Branch2][O][C@@H1][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][S][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | 3.770884 | 0.351176 | 2.9728 | 0.623978 | 0.42413 | 10.262252 | 0.532782 | [
5,
27
] | [
7,
12
] | Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 | C[NH+](C)C/C=C\C(=O)Nc1cc2cncnc2cc1O[C@@H]1CCOC1 | C[NH+](C)C/C=C\C=O | Nc1ccc(F)c(Cl)c1 |
6.000169 | COCC(=O)Nc1ncc(C(=O)[O-])s1 | c1cscn1 | [C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][Ring1][Branch2] | [C][=C][S][C][=N][Ring1][Branch1] | 2.857551 | 0.612128 | -0.9085 | 0.148602 | 0.701739 | 6.000169 | 0.000021 | [
-1,
-1
] | [
4,
9
] | Nc1ncc(C(=O)[O-])s1 | COCC(=O)Nc1nccs1 | COCC=O | O=C[O-] |
10.382006 | O=C(c1nn(CCCc2ccccc2)c2c1C[N@H+](CC1CC1)CC2)N1CCOCC1 | O=C(c1nn(CCCc2ccccc2)c2c1C[N@H+](CC1CC1)CC2)N1CCOCC1 | [O][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][N@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | 3.727192 | 0.363659 | 1.3393 | 0.423909 | 0.75097 | 10.382006 | 0.547751 | [
1,
4
] | [
1,
5
] | c1ccc(CCCn2ncc3c2CC[N@@H+](CC2CC2)C3)cc1 | Cn1nc(C(=O)N2CCOCC2)c2c1CC[N@@H+](CC1CC1)C2 | O=CN1CCOCC1 | CCc1ccccc1 |
7.947422 | Cc1nc(N2CCCC2)nc(-c2cccc(O)c2)c1C | c1ccc(-c2ccnc(N3CCCC3)n2)cc1 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | [C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][=C][Ring1][P] | 2.177724 | 0.806365 | 3.06624 | 0.635422 | 0.909945 | 7.947422 | 0.243428 | [
-1,
-1
] | [
3,
10
] | Cc1ncnc(-c2cccc(O)c2)c1C | Cc1cnc(N2CCCC2)nc1C | C1CCNC1 | Oc1ccccc1 |
9.387852 | N#Cc1ccccc1CO/N=C/c1ccc(N2CCCC2)c(F)c1 | C(=N/OCc1ccccc1)\c1ccc(N2CCCC2)cc1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][/N][=C][/C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | [C][=Branch1][N][=N][/O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] | 2.339885 | 0.760033 | 3.84828 | 0.731205 | 0.620151 | 9.387852 | 0.423482 | [
-1,
-1
] | [
10,
15
] | Cc1ccc(N2CCCC2)c(F)c1 | N#Cc1ccccc1CO/N=C/c1cccc(F)c1 | N#Cc1ccccc1CON | C1CCNC1 |
8.612101 | O=C(NC1(C(=O)NCC2CC2)CCCC1)[C@H]1CCOc2ccccc21 | O=C(NC1(C(=O)NCC2CC2)CCCC1)[C@H]1CCOc2ccccc21 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 3.001995 | 0.570859 | 2.5079 | 0.567038 | 0.863891 | 8.612101 | 0.326513 | [
3,
14
] | [
3,
14
] | O=C(NC1CCCC1)[C@H]1CCOc2ccccc21 | O=CNC1(C(=O)NCC2CC2)CCCC1 | O=CNCC1CC1 | c1ccc2c(c1)CCCO2 |
10.398325 | CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.399423 | 0.743022 | 4.0345 | 0.754013 | 0.768682 | 10.398325 | 0.549791 | [
6,
16
] | [
6,
16
] | O=S(=O)(Nc1ccccc1)c1ccc(C(F)(F)F)cc1 | CC[C@@H](C)NC(=O)c1ccccc1N[SH](=O)=O | CC[C@@H](C)NC=O | FC(F)(F)c1ccccc1 |
9.053021 | O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccc(C[NH+]2CCCCC2)cc1 | O=C(N[C@@H]1CCc2ccccc21)c1ccc(C[NH+]2CCCCC2)cc1 | [O][=C][Branch1][S][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | [O][=C][Branch1][#C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | 3.920105 | 0.308541 | 1.6435 | 0.461167 | 0.78446 | 9.053021 | 0.381628 | [
1,
17
] | [
2,
16
] | NC(=O)c1ccc(C[NH+]2CCCCC2)cc1 | O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1ccccc1 | OC1Cc2ccccc2C1 | C[NH+]1CCCCC1 |
6.146985 | CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 | O=C1C=C(C(=O)c2ccccc2)[C@H](c2ccccc2)N1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | [O][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1] | 3.547297 | 0.415058 | 2.994 | 0.626574 | 0.43849 | 6.146985 | 0.018373 | [
5,
25
] | [
12,
25
] | CC[NH+](CC)CCN1C(=O)C(O)=C[C@@H]1c1ccc(OC)c(OC)c1 | CC[NH+](CC)CCN1CC(C(=O)c2ccc(OC(C)C)cc2)=C(O)C1=O | CC(C)Oc1ccc(C=O)cc1 | COc1ccccc1OC |
9.708197 | OC1CC[NH+](Cc2ccccc2CNc2ncccc2F)CC1 | c1ccc(NCc2ccccc2C[NH+]2CCCCC2)nc1 | [O][C][C][C][NH1+1][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1] | 3.434622 | 0.447251 | 1.3724 | 0.427963 | 0.780868 | 9.708197 | 0.463525 | [
4,
11
] | [
4,
12
] | Cc1ccccc1CNc1ncccc1F | Cc1ccccc1C[NH+]1CCC(O)CC1 | OC1CC[NH2+]CC1 | Nc1ncccc1F |
8.020837 | COCCN1C(=O)[C@H]2CC[C@@H]1CN(c1cc(C(C)C)nc(C)n1)C2 | O=C1N[C@@H]2CC[C@H]1CN(c1ccncn1)C2 | [C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch2][C][Ring1][P] | [O][=C][N][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][=N] | 4.133924 | 0.24745 | 1.98202 | 0.502629 | 0.825101 | 8.020837 | 0.252605 | [
-1,
-1
] | [
3,
12
] | Cc1nc(C(C)C)cc(N2C[C@H]3CC[C@@H](C2)C(=O)N3)n1 | COCCN1C(=O)[C@H]2CC[C@@H]1CNC2 | CCOC | Cc1nccc(C(C)C)n1 |
7.572951 | COc1ccc(-c2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2C)cc1 | O=C(Nc1nc(-c2ccccc2)cs1)C1CCN(C(=O)c2ccco2)CC1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][S][C][=Ring2][Ring1][Branch1][C][C][=C][Ring2][Ring1][N] | [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][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | 2.212958 | 0.796298 | 4.21102 | 0.775633 | 0.661892 | 7.572951 | 0.196619 | [
5,
15
] | [
5,
11
] | Cc1cnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1 | COc1ccc(-c2nc(NC=O)sc2C)cc1 | COc1ccccc1 | O=C(c1ccco1)N1CCCCC1 |
8.530147 | CCOC(=O)NCc1ccc2c(c1)OCO2 | c1ccc2c(c1)OCO2 | [C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 1.864482 | 0.895862 | 1.6614 | 0.463359 | 0.846237 | 8.530147 | 0.316268 | [
-1,
-1
] | [
2,
6
] | O=CNCc1ccc2c(c1)OCO2 | CCOC(=O)NC | CCO | c1ccc2c(c1)OCO2 |
9.252455 | COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)c1 | O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][S] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | 3.603687 | 0.398947 | 1.167 | 0.402806 | 0.436737 | 9.252455 | 0.406557 | [
12,
20
] | [
8,
20
] | O=CC(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1 | COc1cccc(CNC(=O)C(=O)NCCc2ccco2)c1 | COc1cccc(CN)c1 | c1ccc(N2CC[NH2+]CC2)cc1 |
6.383357 | CC(=O)N[C@@H]1CNC(=O)C1(c1ccccc1)c1ccccc1 | O=C1NCCC1(c1ccccc1)c1ccccc1 | [C][C][=Branch1][C][=O][N][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][N][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.982635 | 0.57639 | 1.6072 | 0.456721 | 0.903288 | 6.383357 | 0.04792 | [
9,
15
] | [
3,
9
] | O=C1NCCC1(c1ccccc1)c1ccccc1 | CC(=O)N[C@@H]1CNC(=O)C1c1ccccc1 | CC(N)=O | c1ccccc1 |
7.664383 | COc1ccc(S(=O)(=O)NCc2sc(-c3ccco3)nc2C)cc1F | O=S(=O)(NCc1cnc(-c2ccco2)s1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1][F] | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.392268 | 0.745066 | 3.33772 | 0.668673 | 0.707123 | 7.664383 | 0.208048 | [
-1,
-1
] | [
5,
10
] | Cc1nc(-c2ccco2)sc1CN[SH](=O)=O | CNS(=O)(=O)c1ccc(OC)c(F)c1 | COc1ccccc1F | Cc1csc(-c2ccco2)n1 |
7.810507 | CCc1ccc(CC(=O)Nc2nnc(-c3ccccc3)s2)cc1 | O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2)s1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | 1.832537 | 0.904989 | 3.9487 | 0.743505 | 0.773302 | 7.810507 | 0.226313 | [
5,
13
] | [
6,
13
] | ||||
9.420325 | C=CCN(Cc1ccccc1Cl)C(=O)Cc1nnc(N)s1 | O=C(Cc1nncs1)NCc1ccccc1 | [C][=C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][C][=N][N][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.506424 | 0.71245 | 2.531 | 0.569867 | 0.82947 | 9.420325 | 0.427541 | [
4,
13
] | [
4,
13
] | C=CCN(C)C(=O)Cc1nnc(N)s1 | C=CCN(C=O)Cc1ccccc1Cl | Clc1ccccc1 | Cc1nnc(N)s1 |
9.490957 | O=C(C[C@@H]1CCc2ccccc21)NCc1cncn1C1CC1 | O=C(C[C@@H]1CCc2ccccc21)NCc1cncn1C1CC1 | [O][=C][Branch1][#C][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | [O][=C][Branch1][#C][C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | 2.860408 | 0.611312 | 2.9543 | 0.621712 | 0.921575 | 9.490957 | 0.43637 | [
-1,
-1
] | [
2,
13
] | CC(=O)NCc1cncn1C1CC1 | CNC(=O)C[C@@H]1CCc2ccccc21 | c1ccc2c(c1)CCC2 | c1cn(C2CC2)cn1 |
8.217919 | CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1 | O=C(Nc1ccccc1)[C@@H]1CNc2ccccc2O1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | 2.680683 | 0.662662 | 2.6411 | 0.583352 | 0.819634 | 8.217919 | 0.27724 | [
-1,
-1
] | [
11,
14
] | CCS(=O)(=O)N1CCOc2ccccc21 | CCOc1ccccc1NC(=O)[C@@H]1CNc2ccccc2O1 | CCOc1ccccc1NC=O | CC[SH](=O)=O |
10.884643 | [NH3+]CCN1CCC([N@H+](Cc2ccccc2)C2CC2)CC1 | c1ccc(C[N@@H+](C2CCNCC2)C2CC2)cc1 | [NH3+1][C][C][N][C][C][C][Branch2][Ring1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P] | [C][=C][C][=C][Branch2][Ring1][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | 4.371222 | 0.179651 | -0.0598 | 0.252549 | 0.749547 | 10.884643 | 0.61058 | [
-1,
-1
] | [
6,
7
] | c1ccc(C[NH2+]C2CC2)cc1 | [NH3+]CCN1CCC([NH2+]C2CC2)CC1 | [NH3+]CCN1CCCCC1 | Cc1ccccc1 |
8.0381 | COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][S] | [O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.646385 | 0.672461 | 4.22402 | 0.777225 | 0.489516 | 8.0381 | 0.254763 | [
11,
22
] | [
10,
22
] | Cc1ccc(S(=O)(=O)N(CC(N)=O)c2ccccc2F)cc1 | COc1ccc(OC)c([C@H](C)NC(=O)CNc2ccccc2F)c1 | CCc1cc(OC)ccc1OC | Cc1ccc([SH](=O)=O)cc1 |
9.744387 | O=C(c1cccc(-c2ccccc2)n1)N1CCOC[C@H](O)C1 | O=C(c1cccc(-c2ccccc2)n1)N1CCCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2] | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][O][C][C][Ring1][#Branch1] | 2.516267 | 0.709638 | 1.5819 | 0.453622 | 0.914168 | 9.744387 | 0.468048 | [
6,
13
] | [
6,
13
] | O=C(c1ccccn1)N1CCOC[C@H](O)C1 | O=Cc1cccc(-c2ccccc2)n1 | c1ccccc1 | O[C@@H]1CNCCOC1 |
9.572347 | Cc1ccc2c(ccn2CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 | O=C(CCn1ccc2ccccc21)N1CC[NH+](Cc2ccccc2)CC1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 3.169012 | 0.523139 | 2.26712 | 0.537547 | 0.74137 | 9.572347 | 0.446543 | [
8,
16
] | [
10,
16
] | ||||
8.635574 | COC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl | c1ccc(C2CC2)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | [C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] | 2.813606 | 0.624684 | 2.3861 | 0.55212 | 0.868888 | 8.635574 | 0.329447 | [
-1,
-1
] | [
4,
10
] | NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl | COC(=O)CNC(=O)C1CC1 | COC(C)=O | Clc1cccc(Cl)c1 |
8.196908 | Cc1cc(I)ccc1NC(=O)COc1ccccc1[N+](=O)[O-] | O=C(COc1ccccc1)Nc1ccccc1 | [C][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.943928 | 0.873164 | 3.52532 | 0.69165 | 0.463065 | 8.196908 | 0.274614 | [
-1,
-1
] | [
8,
18
] | O=CCOc1ccccc1[N+](=O)[O-] | Cc1cc(I)ccc1NC(=O)COc1ccccc1 | Cc1cc(I)ccc1N | O=[NH+][O-] |
7.833713 | COc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 | O=S(=O)(NCc1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.861749 | 0.896643 | 3.1779 | 0.649098 | 0.798199 | 7.833713 | 0.229214 | [
5,
11
] | [
5,
11
] | CN(C)S(=O)(=O)c1ccc(Cl)cc1 | COc1ccc(CN(C)[SH](=O)=O)c(OC)c1 | COc1cccc(OC)c1 | Clc1ccccc1 |
6.223358 | CN(C)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.919095 | 0.880259 | 0.6892 | 0.344286 | 0.851453 | 6.223358 | 0.02792 | [
-1,
-1
] | [
4,
10
] | NS(=O)(=O)c1ccccc1Cl | CN(C)C(=O)c1ccc(Cl)cc1 | CN(C)C=O | N[SH](=O)=O |
10.535302 | [NH3+][C@H](CC(=O)Nc1ccccc1C[NH+]1CCCC1)c1ccccc1 | O=C(CCc1ccccc1)Nc1ccccc1C[NH+]1CCCC1 | [NH3+1][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1] | 4.070809 | 0.265483 | 1.1771 | 0.404043 | 0.733673 | 10.535302 | 0.566913 | [
1,
11
] | [
1,
11
] | ||||
11.531642 | O=C(NCCc1ccc(O)cc1)[C@H](c1ccc(F)cc1)[NH+]1CCCCC1 | O=C(NCCc1ccccc1)[C@H](c1ccccc1)[NH+]1CCCCC1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1] | 3.57832 | 0.406194 | 2.0001 | 0.504843 | 0.74071 | 11.531642 | 0.691455 | [
1,
19
] | [
1,
19
] | O=C[C@H](c1ccc(F)cc1)[NH+]1CCCCC1 | O=C(Cc1ccc(F)cc1)NCCc1ccc(O)cc1 | NCCc1ccc(O)cc1 | C1CC[NH2+]CC1 |
9.667694 | O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc2ccccc2c1 | O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc2ccccc2c1 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 1.874993 | 0.892859 | 4.2067 | 0.775104 | 0.61027 | 9.667694 | 0.458462 | [
6,
13
] | [
6,
13
] | ||||
10.058153 | CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nncn1C | c1ccc2oc(Nc3nccc(CSc4nnc[nH]4)n3)nc2c1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][=C][Ring1][S][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | [C][=C][C][=C][O][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][Branch1][#Branch2][C][S][C][=N][N][=C][NH1][Ring1][Branch1][=N][Ring1][=N][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 2.709818 | 0.654338 | 2.9589 | 0.622275 | 0.358685 | 10.058153 | 0.507269 | [
8,
20
] | [
8,
20
] | CCOC(=O)c1cncnc1CSc1nncn1C | CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1 | Nc1nc2ccccc2o1 | CSc1nncn1C |
9.045851 | O=C(CCC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1)NCc1ccc(F)cc1 | O=C(CCC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1)NCc1ccccc1 | [O][=C][Branch2][Ring1][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.875388 | 0.607032 | 1.1421 | 0.399756 | 0.695484 | 9.045851 | 0.380731 | [
2,
7
] | [
7,
17
] | O=C(CCC1CCNCC1)NCc1ccc(F)cc1 | O=CCCC1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1 | O=C[C@@H]1CNC(=O)N1 | NCc1ccc(F)cc1 |
9.377662 | NC(=[NH2+])SCOC(=O)c1ccccc1 | c1ccccc1 | [N][C][=Branch1][C][=NH2+1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.831883 | 0.619462 | -0.3921 | 0.21185 | 0.308728 | 9.377662 | 0.422208 | [
-1,
-1
] | [
2,
7
] | O=C(OCS)c1ccccc1 | NC(=[NH2+])SCOC=O | NC=[NH2+] | c1ccccc1 |
8.578173 | O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(F)(F)CC1 | O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | [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][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | [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][C][C][C][Ring1][=Branch1] | 2.475351 | 0.721328 | 2.6862 | 0.588875 | 0.78745 | 8.578173 | 0.322272 | [
-1,
-1
] | [
3,
12
] | C=CC(=O)N1CCC(F)(F)CC1 | O=C/C=C/c1ccc2c(c1)OCO2 | c1ccc2c(c1)OCO2 | FC1(F)CCNCC1 |
9.130039 | CC1=C[C@@H](/C=N\N2CCCCCC2)[C@H](C)N1c1ccccc1 | C1=CN(c2ccccc2)C[C@@H]1/C=N\N1CCCCCC1 | [C][C][=C][C@@H1][Branch1][N][/C][=N][\N][C][C][C][C][C][C][Ring1][#Branch1][C@H1][Branch1][C][C][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][O][/C][=N][\N][C][C][C][C][C][C][Ring1][#Branch1] | 3.67759 | 0.377831 | 4.2769 | 0.783702 | 0.77561 | 9.130039 | 0.391255 | [
3,
15
] | [
3,
15
] | CC1=CC[C@H](C)N1c1ccccc1 | CC1=C[C@@H](/C=N\N2CCCCCC2)[C@H](C)N1 | C=NN1CCCCCC1 | c1ccccc1 |
9.662026 | O=C([O-])[C@H]1[C@H](C(=O)Nc2ccc(Cl)cc2Cl)[C@H]2C=C[C@@H]1O2 | O=C(Nc1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1O2 | [O][=C][Branch1][C][O-1][C@H1][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C@H1][C][=C][C@@H1][Ring1][P][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] | 4.559098 | 0.125972 | 1.2514 | 0.413143 | 0.847795 | 9.662026 | 0.457753 | [
-1,
-1
] | [
2,
4
] | O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@@H]2C=C[C@H]1O2 | O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1O2 | O=C[O-] | O=CNc1ccc(Cl)cc1Cl |
9.672532 | Cc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c(C)c1 | O=C(COc1cccc2c1CCCC2)NCc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.867103 | 0.609399 | 4.82694 | 0.85107 | 0.83797 | 9.672532 | 0.459067 | [
6,
12
] | [
6,
12
] | C[C@@H](Oc1cccc2c1CCCC2)C(N)=O | Cc1ccc([C@H](C)NC(=O)[C@@H](C)O)c(C)c1 | CCc1ccc(C)cc1C | c1ccc2c(c1)CCCC2 |
7.808625 | CCOC(=O)N1CCN(C(=O)CN2C[C@@H](c3ccccc3)CC2=O)CC1 | O=C(CN1C[C@@H](c2ccccc2)CC1=O)N1CCNCC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][C][C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=O][N][C][C][N][C][C][Ring1][=Branch1] | 2.596889 | 0.686603 | 1.3032 | 0.419488 | 0.812592 | 7.808625 | 0.226078 | [
8,
14
] | [
8,
14
] | O=CCN1C[C@@H](c2ccccc2)CC1=O | CCOC(=O)N1CCN(C(=O)CN2CCCC2=O)CC1 | CCOC(=O)N1CCNCC1 | c1ccccc1 |
10.789009 | CO[C@@H](C(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O)c1ccccc1 | O=C(Cc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1ccccc1 | [C][O][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.143625 | 0.530393 | 4.5191 | 0.813366 | 0.694418 | 10.789009 | 0.598626 | [
2,
14
] | [
2,
14
] | O=CN1N=C(c2cccs2)C[C@H]1c1ccccc1O | CO[C@@H](C(=O)N1CCC(c2cccs2)=N1)c1ccccc1 | COCc1ccccc1 | Oc1ccccc1 |
9.484102 | C[NH+](C)Cc1cn2c(n1)C[N@H+](Cc1ccc(F)cc1)CC2 | c1ccc(C[N@@H+]2CCn3ccnc3C2)cc1 | [C][NH1+1][Branch1][C][C][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N@H1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | [C][=C][C][=C][Branch1][#C][C][N@@H1+1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][S] | 4.964033 | 0.010276 | -0.7346 | 0.169901 | 0.762748 | 9.484102 | 0.435513 | [
-1,
-1
] | [
3,
10
] | ||||
9.655619 | COc1ncccc1C[N@@H+]1C[C@H]2Cn3c(nnc3C(=O)Nc3ccccc3)C[C@H]2C1 | O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccnc3)C[C@@H]1C2 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N@@H1+1][C][C@H1][C][N][C][=Branch2][Ring1][Ring1][=N][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][C][Ring1][S] | 4.465166 | 0.15281 | 0.8212 | 0.360453 | 0.656518 | 9.655619 | 0.456952 | [
7,
19
] | [
8,
17
] | O=C(Nc1ccccc1)c1nnc2n1C[C@@H]1C[NH2+]C[C@@H]1C2 | COc1ncccc1C[N@@H+]1C[C@H]2Cn3cnnc3C[C@H]2C1 | COc1ncccc1C | O=CNc1ccccc1 |
10.622822 | O=C(CCCc1cn[nH]c1)N1CCC[C@@H](c2nc[nH]n2)C1 | O=C(CCCc1cn[nH]c1)N1CCC[C@@H](c2nc[nH]n2)C1 | [O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O] | [O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][O] | 3.55255 | 0.413557 | 1.2567 | 0.413792 | 0.866178 | 10.622822 | 0.577853 | [
-1,
-1
] | [
1,
14
] | O=CN1CCC[C@@H](c2nc[nH]n2)C1 | O=C(CCCc1cn[nH]c1)N1CCCCC1 | CCCc1cn[nH]c1 | c1nc[nH]n1 |
6.566411 | COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1 | C1=C[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [C][=C][C@@H1][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][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][#Branch1] | 3.057513 | 0.554996 | 4.397 | 0.798412 | 0.631592 | 6.566411 | 0.070801 | [
4,
21
] | [
4,
21
] | COc1ccccc1OCc1ccc(Cl)cc1 | COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O | CC(=O)C1=C(C)Nc2ncnn2C1 | Cc1ccc(Cl)cc1 |
8.924782 | Cc1ccc([C@@H](NC(=O)N2CCC(C#N)CC2)c2ccncc2)cc1 | O=C(N[C@H](c1ccccc1)c1ccncc1)N1CCCCC1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 2.823402 | 0.621885 | 3.4246 | 0.679314 | 0.934802 | 8.924782 | 0.365598 | [
4,
16
] | [
4,
8
] | N#CC1CCN(C(=O)NCc2ccncc2)CC1 | Cc1ccc([C@@H](NC=O)c2ccncc2)cc1 | Cc1ccccc1 | N#CC1CCNCC1 |
10.432127 | Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21 | O=C(CC1C(=O)N(Cc2ccccc2)c2ccccc21)c1cccs1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | [O][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][C][=C][C][=C][S][Ring1][Branch1] | 2.693126 | 0.659107 | 4.06392 | 0.757617 | 0.682264 | 10.432127 | 0.554016 | [
7,
13
] | [
7,
12
] | O=C(C[C@]1(O)C(=O)Nc2ccccc21)c1cccs1 | Cc1ccccc1CN1C(=O)[C@@H](O)c2ccccc21 | Cc1ccccc1C | CC(=O)c1cccs1 |
10.491676 | O=C(NCc1ccc(OCC[NH+]2CCCC2)cc1)C1[C@H]2CCC[C@@H]12 | O=C(NCc1ccc(OCC[NH+]2CCCC2)cc1)C1[C@H]2CCC[C@@H]12 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1] | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][C@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1] | 4.272933 | 0.207733 | 1.4064 | 0.432127 | 0.794188 | 10.491676 | 0.56146 | [
9,
17
] | [
8,
17
] | O=C(NCc1ccc(O)cc1)C1[C@H]2CCC[C@@H]12 | O=CNCc1ccc(OCC[NH+]2CCCC2)cc1 | CC[NH+]1CCCC1 | C1C[C@@H]2C[C@@H]2C1 |
9.826687 | O=C(NCC(=O)c1ccccc1)SCc1ccccn1 | O=C(NCC(=O)c1ccccc1)SCc1ccccn1 | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | [O][=C][Branch1][#C][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 2.2203 | 0.7942 | 2.9073 | 0.615955 | 0.858577 | 9.826687 | 0.478336 | [
3,
13
] | [
5,
11
] | O=CCNC(=O)SCc1ccccn1 | O=CNCC(=O)c1ccccc1 | c1ccccc1 | SCc1ccccn1 |
10.740096 | O=C(N[C@@H]1CCN(C(=O)CCc2ccccc2)C1)[C@@H]1C[C@H]2C=C[C@@H]1C2 | O=C(N[C@@H]1CCN(C(=O)CCc2ccccc2)C1)[C@@H]1C[C@H]2C=C[C@@H]1C2 | [O][=C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] | [O][=C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C@@H1][C][C@H1][C][=C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] | 4.062414 | 0.267882 | 2.5485 | 0.57201 | 0.839002 | 10.740096 | 0.592512 | [
8,
17
] | [
6,
17
] | O=C(N[C@@H]1CCNC1)[C@@H]1C[C@H]2C=C[C@@H]1C2 | O=CN[C@@H]1CCN(C(=O)CCc2ccccc2)C1 | O=CCCc1ccccc1 | C1=C[C@H]2CC[C@@H]1C2 |
6.034726 | CC(C)[C@H]1CCC(=O)C[C@H]1OC(C)(C)C | O=C1CCCCC1 | [C][C][Branch1][C][C][C@H1][C][C][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C] | [O][=C][C][C][C][C][C][Ring1][=Branch1] | 3.455499 | 0.441286 | 3.1953 | 0.651229 | 0.702346 | 6.034726 | 0.004341 | [
-1,
-1
] | [
2,
9
] | ||||
9.240644 | Cc1cccc(CNC(=O)Cc2ccc(NCc3c(F)cccc3F)cc2)c1 | O=C(Cc1ccc(NCc2ccccc2)cc1)NCc1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][S][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.959239 | 0.868789 | 4.74422 | 0.840939 | 0.621382 | 9.240644 | 0.40508 | [
6,
16
] | [
7,
14
] | O=CCc1ccc(NCc2c(F)cccc2F)cc1 | Cc1cccc(CNC(=O)Cc2ccccc2)c1 | Cc1cccc(CN)c1 | NCc1c(F)cccc1F |
6.982259 | Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1C | O=C(Nc1ccc(N2CCNCC2)cc1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C] | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.027327 | 0.849335 | 3.76664 | 0.721206 | 0.846028 | 6.982259 | 0.122782 | [
4,
15
] | [
6,
15
] | Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 | Cc1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)cc1C | Cc1ccc(C=O)cc1C | O=CC(F)(F)F |