smiles
stringlengths 11
101
| scaffold_smiles
stringlengths 6
74
| selfies
stringlengths 45
366
| scaffold_selfies
stringlengths 26
296
| QED
float64 0.15
0.95
| DockingScore
float64 6
13.8
| sa
float64 1.21
6.51
| norm_sa
float64 0
1
| sol
float64 -4.5
6.12
| norm_sol
float64 0
1
| qed
float64 0.15
0.95
| dock
float64 6
13.8
| norm_dock
float64 0
0.98
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1cc(/C=C\c2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1C | O=c1ccnc(/C=C\c2ccccc2)[nH]1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][/C][=C][\C][=N][C][Branch1][C][O-1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][NH1][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][C] | [O][=C][C][=C][N][=C][Branch1][O][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=C] | 0.669489 | 8.182593 | 2.952688 | 0.584946 | 1.23912 | 0.411639 | 0.669489 | 8.182593 | 0.272824 |
CN(c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1 | c1ccc(NC2CCCCC2)cc1 | [C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][C][C][C][C][Ring1][=Branch1] | [C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | 0.614413 | 8.327452 | 2.190883 | 0.802605 | 4.0171 | 0.751882 | 0.614413 | 8.327452 | 0.290931 |
C[C@@]([NH3+])(Cc1ccccc1)C(=O)N1CCc2n[nH]c(-c3cccc(F)c3)c2C1 | O=C(CCc1ccccc1)N1CCc2n[nH]c(-c3ccccc3)c2C1 | [C][C@@][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][N][C][Ring1][S] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][Ring1][#C] | 0.730014 | 7.109535 | 3.47832 | 0.434766 | 2.3438 | 0.546939 | 0.730014 | 7.109535 | 0.138692 |
Cc1nn2c(nnc3c(=O)n(-c4nccs4)ccc32)c1-c1cccc(Cl)c1 | O=c1c2nnc3c(-c4ccccc4)cnn3c2ccn1-c1nccs1 | [C][C][=N][N][C][Branch2][Ring1][=Branch2][N][=N][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=Ring1][N][Ring1][S][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [O][=C][C][N][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][C][=Ring1][#C][C][=C][N][Ring2][Ring1][Ring1][C][=N][C][=C][S][Ring1][Branch1] | 0.457506 | 9.119871 | 2.783053 | 0.633413 | 3.51372 | 0.690229 | 0.457506 | 9.119871 | 0.389984 |
CC(C)(C)N1C(=O)c2ccc(N)cc2C1=O | O=C1NC(=O)c2ccccc21 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | [O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.531788 | 10.582925 | 2.33354 | 0.761846 | 1.6633 | 0.463592 | 0.531788 | 10.582925 | 0.572866 |
COc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCOCC1 | O=C(Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] | 0.743084 | 7.880465 | 2.148704 | 0.814656 | 2.6898 | 0.589316 | 0.743084 | 7.880465 | 0.235058 |
COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1COc1ccc2c(c1)OCO2 | C(=N/c1cn[nH]c1)\c1cccc(COc2ccc3c(c2)OCO3)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][/C][=N][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [C][=Branch1][=Branch2][=N][/C][C][=N][NH1][C][=Ring1][Branch1][\C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P] | 0.60188 | 8.849353 | 2.684894 | 0.661459 | 2.5859 | 0.576591 | 0.60188 | 8.849353 | 0.356169 |
CC(C)(C)c1ccc(-c2nc3nc(O)cc(NC(=O)[C@@H]4CCCO4)n3n2)cc1 | O=C(Nc1ccnc2nc(-c3ccccc3)nn12)[C@@H]1CCCO1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][N][=C][N][=C][Branch1][C][O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#C][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][C@@H1][C][C][C][O][Ring1][Branch1] | 0.723285 | 7.291191 | 3.148403 | 0.529028 | 2.9119 | 0.616519 | 0.723285 | 7.291191 | 0.161399 |
Cc1cc(C)c(CNC(=O)c2cc(N)n[nH]2)cn1 | O=C(NCc1cccnc1)c1ccn[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=N][NH1][Ring1][=Branch1][C][=N][Ring1][P] | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1] | 0.749108 | 8.442887 | 2.511787 | 0.710918 | 0.93374 | 0.374237 | 0.749108 | 8.442887 | 0.305361 |
CC[NH+]1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 | O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 | [C][C][NH1+1][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][=N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] | 0.622333 | 8.568827 | 3.468651 | 0.437528 | 1.0857 | 0.392849 | 0.622333 | 8.568827 | 0.321103 |
Cc1cc(OCC(=O)Oc2ccc(Cl)cc2)ccc1Br | O=C(COc1ccccc1)Oc1ccccc1 | [C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Br] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.602357 | 9.601292 | 1.804979 | 0.912863 | 4.39532 | 0.798206 | 0.602357 | 9.601292 | 0.450161 |
COc1ccc(C[N@@H+]2CCO[C@H](Cc3ccccc3)C2)c(F)c1 | c1ccc(C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | 0.909845 | 8.512906 | 3.844898 | 0.330029 | 1.8607 | 0.487769 | 0.909845 | 8.512906 | 0.314113 |
CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21 | O=C(Nc1ccc2c(c1)CCN2)Nc1cccc2ccccc12 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0.723338 | 7.828172 | 1.966527 | 0.866706 | 4.3928 | 0.797897 | 0.723338 | 7.828172 | 0.228521 |
N#CCC[C@H](C#N)CN1C(=O)c2ccc(F)cc2C1=O | O=C1NC(=O)c2ccccc21 | [N][#C][C][C][C@H1][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | [O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.782162 | 9.533534 | 3.035299 | 0.561343 | 1.86526 | 0.488328 | 0.782162 | 9.533534 | 0.441692 |
Cn1ccnc1-c1cn(CCCc2csc(N)n2)nn1 | c1c[nH]c(-c2cn(CCCc3cscn3)nn2)n1 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][Branch1][=C][C][C][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][N][=N][Ring1][=C] | [C][=C][NH1][C][Branch2][Ring1][Ring2][C][=C][N][Branch1][O][C][C][C][C][=C][S][C][=N][Ring1][Branch1][N][=N][Ring1][=N][=N][Ring2][Ring1][C] | 0.765735 | 9.142195 | 2.827194 | 0.620802 | 1.3501 | 0.425232 | 0.765735 | 9.142195 | 0.392774 |
CC1=Nc2c(c(C)nn2Cc2ccccc2)[C@H](c2ccc[nH]c2=O)S1 | O=c1[nH]cccc1[C@@H]1SC=Nc2c1cnn2Cc1ccccc1 | [C][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][S][Ring2][Ring1][Branch2] | [O][=C][NH1][C][=C][C][=C][Ring1][=Branch1][C@@H1][S][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.781047 | 7.811415 | 3.354399 | 0.470172 | 3.81422 | 0.727034 | 0.781047 | 7.811415 | 0.226427 |
CC(C)n1c(SCC(=O)[O-])nnc1-c1ccc(Cl)cc1 | c1ccc(-c2nnc[nH]2)cc1 | [C][C][Branch1][C][C][N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O-1][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][O] | 0.790153 | 9.014394 | 2.571721 | 0.693794 | 2.0214 | 0.507452 | 0.790153 | 9.014394 | 0.376799 |
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1I | c1ccc(-c2nc3ccccc3o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][O][Ring1][N][C][=C][Ring2][Ring1][C][I] | [C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C] | 0.377395 | 10.345933 | 2.27717 | 0.777952 | 4.31602 | 0.788493 | 0.377395 | 10.345933 | 0.543242 |
C[C@@H]1COCCN1C(=O)CCc1ccccc1 | O=C(CCc1ccccc1)N1CCOCC1 | [C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][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][O][C][C][Ring1][=Branch1] | 0.7973 | 7.917018 | 2.312544 | 0.767845 | 1.8665 | 0.48848 | 0.7973 | 7.917018 | 0.239627 |
COC(=O)[C@@H]1CCCCc2c1[nH]c1ccc(F)cc21 | c1ccc2c3c([nH]c2c1)CCCCC3 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Branch1][Branch2][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][#Branch2] | 0.63192 | 10.572083 | 2.738837 | 0.646047 | 3.29 | 0.662828 | 0.63192 | 10.572083 | 0.57151 |
CS(=O)(=O)NCCS(=O)(=O)c1ccc(Br)cc1 | c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.857263 | 10.55768 | 2.092611 | 0.830683 | 0.772 | 0.354427 | 0.857263 | 10.55768 | 0.56971 |
CCc1[nH]c(S(=O)(=O)NCc2nc3c(s2)CCCC3)c[nH+]1 | O=S(=O)(NCc1nc2c(s1)CCCC2)c1c[nH+]c[nH]1 | [C][C][C][NH1][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][NH1+1][=Ring2][Ring1][Ring1] | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][NH1+1][=C][NH1][Ring1][Branch1] | 0.864715 | 6.222317 | 3.761654 | 0.353813 | 1.205 | 0.40746 | 0.864715 | 6.222317 | 0.02779 |
COC[C@@H](NC(=O)c1ccc(-c2ccc(OC)nn2)cc1)c1ccnn1C | O=C(NCc1ccn[nH]1)c1ccc(-c2cccnn2)cc1 | [C][O][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C][C][=C][C][=N][N][Ring1][Branch1][C] | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][Ring1][N] | 0.686802 | 6.209066 | 2.903046 | 0.59913 | 2.0032 | 0.505223 | 0.686802 | 6.209066 | 0.026133 |
CCOC(OCC)Oc1ccc(C)cc1 | c1ccccc1 | [C][C][O][C][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.675579 | 8.435308 | 2.213385 | 0.796176 | 2.73042 | 0.594291 | 0.675579 | 8.435308 | 0.304413 |
COc1ccc(-c2cc3ccccc3n2C[C@@H](O)C[NH2+]C2CCCCC2)cc1 | c1ccc(-c2cc3ccccc3n2CCC[NH2+]C2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | 0.659295 | 11.233473 | 3.420006 | 0.451427 | 3.5739 | 0.6976 | 0.659295 | 11.233473 | 0.654184 |
COc1cc(C(N)=O)c(OC)c([N+](=O)[O-])c1 | c1ccccc1 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.600838 | 8.32938 | 2.169694 | 0.808659 | 0.7109 | 0.346944 | 0.600838 | 8.32938 | 0.291173 |
O=C1/C(=C/c2cccc(O)c2)NS(=O)(=O)c2ccccc21 | O=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21 | [O][=C][/C][=Branch1][=N][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | 0.788111 | 10.800715 | 2.575737 | 0.692647 | 1.9079 | 0.49355 | 0.788111 | 10.800715 | 0.600089 |
O=C(NCc1cccs1)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2 | O=C(NCc1cccs1)[C@@H]1C[C@@H]2C=C[C@H]1C2 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][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][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] | 0.816635 | 7.720441 | 4.631106 | 0.105398 | 0.5525 | 0.327543 | 0.816635 | 7.720441 | 0.215055 |
Cc1ccc2nc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)sc2c1 | O=C(Nc1nc2ccccc2s1)c1ccc(Cn2cccn2)cc1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=C][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | 0.560608 | 7.499577 | 2.062102 | 0.839399 | 4.71866 | 0.837808 | 0.560608 | 7.499577 | 0.187447 |
C[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 | O=C(Cc1ccccc1)Nc1ccccc1 | [C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.68537 | 8.56218 | 2.204683 | 0.798662 | 3.9904 | 0.748612 | 0.68537 | 8.56218 | 0.320272 |
COCCn1cncc1C[NH2+]C1CCN(c2ccc(F)cc2)CC1 | c1ccc(N2CCC([NH2+]Cc3cnc[nH]3)CC2)cc1 | [C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C][NH2+1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | [C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][NH2+1][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | 0.833157 | 7.594677 | 3.215033 | 0.509991 | 1.401 | 0.431466 | 0.833157 | 7.594677 | 0.199335 |
COC(=O)c1[nH]cnc1Br | c1c[nH]cn1 | [C][O][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Br] | [C][=C][NH1][C][=N][Ring1][Branch1] | 0.694248 | 7.009955 | 2.879541 | 0.605845 | 0.9588 | 0.377306 | 0.694248 | 7.009955 | 0.126244 |
CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1C | O=C(CSc1nnnn1C1CCCC1)Nc1ccccc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][C] | [O][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.706523 | 8.159736 | 2.230076 | 0.791407 | 3.17592 | 0.648856 | 0.706523 | 8.159736 | 0.269967 |
CC1(C)C(C(=O)Nc2cccc(Cn3cccnc3=O)c2)C1(C)C | O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CC1 | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Ring1][=C][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Ring1][=C][C][C][C][Ring1][Ring1] | 0.939851 | 9.361438 | 2.399737 | 0.742932 | 2.9123 | 0.616568 | 0.939851 | 9.361438 | 0.42018 |
CCCC[C@H]1CN(C(=O)c2cccc(O)n2)C[C@@H](C2CC2)O1 | O=C(c1ccccn1)N1CCO[C@H](C2CC2)C1 | [C][C][C][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | 0.90798 | 11.614214 | 3.547544 | 0.414987 | 2.597 | 0.57795 | 0.90798 | 11.614214 | 0.701777 |
O=c1c2nccnc2ncn1Cc1cccc(-n2cccn2)c1 | O=c1c2nccnc2ncn1Cc1cccc(-n2cccn2)c1 | [O][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | [O][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | 0.571773 | 9.907422 | 2.466871 | 0.723751 | 1.4205 | 0.433854 | 0.571773 | 9.907422 | 0.488428 |
C#CCOc1ccccc1CNc1ccc(OCC)cc1 | c1ccc(CNc2ccccc2)cc1 | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] | [C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.784784 | 8.431633 | 1.932786 | 0.876347 | 3.7094 | 0.714196 | 0.784784 | 8.431633 | 0.303954 |
COc1ccccc1-c1nnc(NC(=O)c2cccc(OC)c2OC)o1 | O=C(Nc1nnc(-c2ccccc2)o1)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][C] | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.725876 | 8.282801 | 2.075839 | 0.835475 | 3.0147 | 0.62911 | 0.725876 | 8.282801 | 0.28535 |
O=C(CCCc1nnc2ccccn12)Nc1cccnc1 | O=C(CCCc1nnc2ccccn12)Nc1cccnc1 | [O][=C][Branch1][P][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=C][Branch1][P][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | 0.776895 | 7.557127 | 2.147537 | 0.81499 | 2.0857 | 0.515327 | 0.776895 | 7.557127 | 0.194641 |
C[C@H](C(=O)NCCc1nnc2ccccn12)[N@H+]1CCc2ccccc2C1 | O=C(C[N@H+]1CCc2ccccc2C1)NCCc1nnc2ccccn12 | [C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | [O][=C][Branch1][S][C][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | 0.700945 | 8.735348 | 4.004822 | 0.284337 | 0.4177 | 0.311033 | 0.700945 | 8.735348 | 0.341918 |
C#Cc1ccc([C@H]2C[C@@]2([NH3+])C(=O)[O-])cc1 | c1ccc(C2CC2)cc1 | [C][#C][C][=C][C][=C][Branch1][=C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][NH3+1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=N] | [C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] | 0.616134 | 9.447289 | 4.445621 | 0.158394 | -1.1142 | 0.123408 | 0.616134 | 9.447289 | 0.430911 |
CC[C@@H](C)Oc1c(OC)cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc1OC | O=c1c2ccccc2ncn1/N=C/c1ccccc1 | [C][C][C@@H1][Branch1][C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring1][Branch2][/C][=N][/N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1][O][C] | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.470267 | 7.169479 | 3.009657 | 0.56867 | 4.54412 | 0.816431 | 0.470267 | 7.169479 | 0.146185 |
CC1(C)COCCN1C(=O)[C@H]1SCCc2sccc21 | O=C([C@H]1SCCc2sccc21)N1CCOCC1 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][S][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | [O][=C][Branch1][=C][C@H1][S][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | 0.798046 | 7.644387 | 3.70948 | 0.36872 | 2.7159 | 0.592513 | 0.798046 | 7.644387 | 0.205548 |
N#Cc1ccc(N2CCOCC2)c(N)c1 | c1ccc(N2CCOCC2)cc1 | [N][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][=N] | [C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | 0.690903 | 9.564236 | 2.11724 | 0.823646 | 0.97708 | 0.379545 | 0.690903 | 9.564236 | 0.445529 |
O=C([O-])c1cc(Br)cnc1[S-] | c1ccncc1 | [O][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][S-1] | [C][=C][C][=N][C][=C][Ring1][=Branch1] | 0.644781 | 7.659154 | 4.116063 | 0.252553 | 0.1134 | 0.273763 | 0.644781 | 7.659154 | 0.207394 |
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(F)cc1 | c1ccccc1 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.805841 | 7.42384 | 1.932443 | 0.876445 | 3.1284 | 0.643035 | 0.805841 | 7.42384 | 0.17798 |
O=C(COCc1ccccc1)N1CC[N@H+](Cc2ncc[nH]2)C[C@@H](O)C1 | O=C(COCc1ccccc1)N1CCC[N@@H+](Cc2ncc[nH]2)CC1 | [O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][Ring1][=C] | [O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N@@H1+1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N] | 0.641119 | 7.821402 | 4.122821 | 0.250623 | -0.7855 | 0.163667 | 0.641119 | 7.821402 | 0.227675 |
Oc1cccc(C2CC[NH+](C3CCC4(CC[NH2+]CC4)CC3)CC2)c1 | c1ccc(C2CC[NH+](C3CCC4(CC[NH2+]CC4)CC3)CC2)cc1 | [O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][NH1+1][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=N][C][C][C][NH1+1][Branch2][Ring1][C][C][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | 0.754595 | 8.07762 | 5.028574 | 0 | 1.4407 | 0.436328 | 0.754595 | 8.07762 | 0.259702 |
NC(=O)C[NH+]1CCN(C(=O)Cc2ccccc2Br)CC1 | O=C(Cc1ccccc1)N1CC[NH2+]CC1 | [N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][S] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] | 0.753403 | 9.155902 | 3.521212 | 0.422511 | -0.796 | 0.162381 | 0.753403 | 9.155902 | 0.394488 |
COc1ccccc1N1C[C@@H](C(=O)NCCC2=CCCCC2)CC1=O | O=C(NCCC1=CCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][=O] | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | 0.808507 | 6.10104 | 2.669072 | 0.66598 | 3.0548 | 0.634021 | 0.808507 | 6.10104 | 0.01263 |
O=C(Cc1ccc2c(c1)OCC2)Nc1ccc2cc[nH]c2c1 | O=C(Cc1ccc2c(c1)OCC2)Nc1ccc2cc[nH]c2c1 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0.778055 | 11.345377 | 2.207122 | 0.797965 | 3.284 | 0.662093 | 0.778055 | 11.345377 | 0.668172 |
O=C(Nc1ccc(-c2cn3ccccc3[nH+]2)cc1)c1ccccc1F | O=C(Nc1ccc(-c2cn3ccccc3[nH+]2)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.609165 | 7.889706 | 2.874445 | 0.607301 | 3.8118 | 0.726737 | 0.609165 | 7.889706 | 0.236213 |
COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 | c1ccc(COc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][S] | [C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.759227 | 11.226479 | 1.658385 | 0.954747 | 4.4681 | 0.80712 | 0.759227 | 11.226479 | 0.65331 |
Fc1ccc(Cc2cnc([C@H]3C[N@H+](C4CCCC4)CCO3)o2)cc1 | c1ccc(Cc2cnc([C@H]3C[N@H+](C4CCCC4)CCO3)o2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][C][N@H1+1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | 0.934445 | 9.271387 | 4.449843 | 0.157188 | 2.3033 | 0.541978 | 0.934445 | 9.271387 | 0.408923 |
O=S(=O)(c1cccc(Cl)c1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 | O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nc(-c3ccccc3)no2)C1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][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][Ring1][P] | 0.594705 | 7.308938 | 2.627797 | 0.677772 | 4.6117 | 0.824708 | 0.594705 | 7.308938 | 0.163617 |
O=C(CSc1nc2ccccc2[nH]1)N1CCCc2ccccc21 | O=C(CSc1nc2ccccc2[nH]1)N1CCCc2ccccc21 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 0.748799 | 8.720116 | 2.097733 | 0.829219 | 3.6344 | 0.70501 | 0.748799 | 8.720116 | 0.340014 |
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 | O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | [O][=C][Branch1][=Branch2][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] | 0.531667 | 9.734759 | 2.178121 | 0.806251 | 2.6731 | 0.587271 | 0.531667 | 9.734759 | 0.466845 |
CN(C)c1ncccc1CNC(=O)[C@@H]1CCCO[C@@H]1c1ccn[nH]1 | O=C(NCc1cccnc1)[C@@H]1CCCO[C@@H]1c1ccn[nH]1 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1] | 0.871454 | 7.816105 | 3.572984 | 0.407719 | 1.6548 | 0.462551 | 0.871454 | 7.816105 | 0.227013 |
Cc1cccc(CNC(=O)c2ccc(C3CCN(C(=O)c4ccccn4)CC3)nc2)n1 | O=C(NCc1ccccn1)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)nc1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | 0.691701 | 8.027448 | 2.388131 | 0.746248 | 3.12982 | 0.643209 | 0.691701 | 8.027448 | 0.253431 |
CCCn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(C)cn23)n(C)c1=O | O=c1[nH]c(=O)c2c(nc3n(C[C@@H]4CCCO4)ccn23)[nH]1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=C][N][Ring1][#C][Ring1][N][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | [O][=C][NH1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][N][Ring1][=C][Ring1][O][NH1][Ring2][Ring1][Ring1] | 0.70817 | 9.440104 | 3.170742 | 0.522645 | 1.04682 | 0.388087 | 0.70817 | 9.440104 | 0.430013 |
COCCc1ccc(OC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 | c1ccc(OC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 | [C][O][C][C][C][=C][C][=C][Branch1][P][O][C][C@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][P][O][C][C@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 0.869653 | 7.490358 | 4.28628 | 0.20392 | 2.1017 | 0.517287 | 0.869653 | 7.490358 | 0.186295 |
O=C1CS[C@@H](c2ccccc2)N1CC[NH+]1CCOCC1 | O=C1CS[C@@H](c2ccccc2)N1CC[NH+]1CCOCC1 | [O][=C][C][S][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | [O][=C][C][S][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | 0.859568 | 8.357359 | 4.103405 | 0.25617 | 0.1757 | 0.281393 | 0.859568 | 8.357359 | 0.29467 |
COC(=O)c1ccc2c(=O)n(CC3(c4ccccc4)CCOCC3)c(=O)[nH]c2c1 | O=c1[nH]c2ccccc2c(=O)n1CC1(c2ccccc2)CCOCC1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | 0.685556 | 6.352765 | 2.516847 | 0.709472 | 2.2248 | 0.532364 | 0.685556 | 6.352765 | 0.044096 |
O=c1c2ccc(F)cc2ncn1Cc1ccc2ccccc2c1 | O=c1c2ccccc2ncn1Cc1ccc2ccccc2c1 | [O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0.565291 | 10.897447 | 1.895851 | 0.8869 | 3.7371 | 0.717588 | 0.565291 | 10.897447 | 0.612181 |
COc1ccc(C(=O)[O-])cc1NC(=O)C(C)(C)C | c1ccccc1 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.86905 | 7.835793 | 2.395238 | 0.744218 | 1.0433 | 0.387655 | 0.86905 | 7.835793 | 0.229474 |
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cncn1-c1ccc(F)cc1 | O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cncn1-c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.53958 | 8.174261 | 2.45311 | 0.727683 | 4.2486 | 0.780236 | 0.53958 | 8.174261 | 0.271783 |
CCS(=O)(=O)N1CCC2(CC1)C[C@@H](OCC1CCOCC1)CO2 | C1CC2(CCN1)C[C@@H](OCC1CCOCC1)CO2 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][#C] | [C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][C@@H1][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][S] | 0.752143 | 8.586903 | 3.863445 | 0.32473 | 1.4028 | 0.431687 | 0.752143 | 8.586903 | 0.323363 |
Cc1ccc(S(=O)(=O)NC[C@H](c2cccn2C)[NH+](C)C)c(C)c1 | O=S(=O)(NCCc1ccc[nH]1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.820048 | 7.682406 | 3.680427 | 0.377021 | 0.80604 | 0.358596 | 0.820048 | 7.682406 | 0.210301 |
CCCCN(Cc1cccc(Cl)c1)C(=O)c1[nH]nnc1C | O=C(NCc1ccccc1)c1cnn[nH]1 | [C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=N][NH1][Ring1][Branch1] | 0.891099 | 7.107994 | 2.581468 | 0.691009 | 3.20902 | 0.65291 | 0.891099 | 7.107994 | 0.138499 |
CC(C)c1nn(C)cc1NC(=O)N1CCC[C@@H]1C[C@H](O)c1ccco1 | O=C(Nc1cn[nH]c1)N1CCC[C@@H]1CCc1ccco1 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] | 0.870287 | 7.717008 | 3.590544 | 0.402702 | 3.2565 | 0.658725 | 0.870287 | 7.717008 | 0.214626 |
CCn1cc(N[C@@H](C(=O)OC)c2cccc(Br)c2)cn1 | c1ccc(CNc2cn[nH]c2)cc1 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][#Branch2][C][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=N] | 0.851869 | 9.256737 | 2.764047 | 0.638844 | 2.9917 | 0.626293 | 0.851869 | 9.256737 | 0.407092 |
COc1ccc(OC)c(-c2c(C#N)c(N)nc(OC)c2C#N)c1 | c1ccc(-c2ccncc2)cc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][Branch1][Ring1][O][C][=C][Ring1][O][C][#N][=C][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | 0.919067 | 7.881952 | 2.455069 | 0.727123 | 2.09996 | 0.517074 | 0.919067 | 7.881952 | 0.235244 |
CC(C)Sc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1 | O=C(Nc1nncs1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 | [C][C][Branch1][C][C][S][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][S][Ring2][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C@H1][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C] | 0.556834 | 7.361589 | 2.952766 | 0.584924 | 3.1395 | 0.644395 | 0.556834 | 7.361589 | 0.170199 |
O=C(c1snnc1-c1ccccc1)N1CCc2ccccc2C1 | O=C(c1snnc1-c1ccccc1)N1CCc2ccccc2C1 | [O][=C][Branch1][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | [O][=C][Branch1][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | 0.726523 | 9.124681 | 2.180547 | 0.805558 | 3.4036 | 0.676742 | 0.726523 | 9.124681 | 0.390585 |
C#CCn1c(-c2ccccc2)ccc(C#N)c1=O | O=c1cccc(-c2ccccc2)[nH]1 | [C][#C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][=C][=O] | [O][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][N] | 0.746131 | 9.556421 | 2.402346 | 0.742187 | 2.02018 | 0.507302 | 0.746131 | 9.556421 | 0.444553 |
CCNC(=O)[C@@H](C)NC(=O)c1cnn(-c2ccccc2F)c1 | c1ccc(-n2cccn2)cc1 | [C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | [C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | 0.873073 | 7.890797 | 2.556491 | 0.698145 | 1.2658 | 0.414907 | 0.873073 | 7.890797 | 0.23635 |
O=C([O-])c1c(O)cncc1Br | c1ccncc1 | [O][=C][Branch1][C][O-1][C][=C][Branch1][C][O][C][=N][C][=C][Ring1][#Branch1][Br] | [C][=C][C][=N][C][=C][Ring1][=Branch1] | 0.712962 | 7.75662 | 3.496214 | 0.429653 | -0.0868 | 0.249242 | 0.712962 | 7.75662 | 0.219578 |
COc1ccc(CNc2ccc(C(=O)[O-])cc2C)cc1OC | c1ccc(CNc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][C][O][C] | [C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 0.883115 | 10.168702 | 2.188056 | 0.803413 | 1.98782 | 0.503339 | 0.883115 | 10.168702 | 0.521088 |
O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1cc(F)ccc1F | O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1 | [O][=C][Branch2][Ring1][O][O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | [O][=C][Branch2][Ring1][O][O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.661163 | 10.308088 | 2.251429 | 0.785306 | 3.1005 | 0.639618 | 0.661163 | 10.308088 | 0.538511 |
CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 | O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | [C][S][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] | 0.741908 | 8.103851 | 2.097676 | 0.829235 | 3.3351 | 0.668352 | 0.741908 | 8.103851 | 0.262981 |
CC(C)(C)c1nc([N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)no1 | O=S(=O)([N-]c1ncon1)c1cnn(-c2ccccc2)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=N][O][Ring2][Ring1][Ring2] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N-1][C][N][=C][O][N][=Ring1][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | 0.718942 | 8.562787 | 3.356887 | 0.469461 | 2.9469 | 0.620806 | 0.718942 | 8.562787 | 0.320348 |
COCc1nn(-c2nc(C)cc(C)n2)c(N)c1C | c1cnc(-n2cccn2)nc1 | [C][O][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Branch1][C][N][=C][Ring1][=C][C] | [C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] | 0.884408 | 9.07497 | 2.66967 | 0.665808 | 1.31616 | 0.421075 | 0.884408 | 9.07497 | 0.384371 |
O=CN[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1 | c1ccccc1 | [O][=C][N][C@H1][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.681479 | 6.551063 | 3.197656 | 0.514955 | 1.9026 | 0.492901 | 0.681479 | 6.551063 | 0.068883 |
CCN(C(C)=O)C1CCC([NH2+]CC(=O)[O-])CC1 | C1CCCCC1 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][Branch1][Branch2][NH2+1][C][C][=Branch1][C][=O][O-1][C][C][Ring1][O] | [C][C][C][C][C][C][Ring1][=Branch1] | 0.635804 | 8.458687 | 4.066051 | 0.266843 | -1.5207 | 0.07362 | 0.635804 | 8.458687 | 0.307336 |
CC[NH+](CC)CCC[NH+]1C[C@H]2CC=CC[C@H]2C1 | C1=CC[C@H]2C[NH2+]C[C@H]2C1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][NH1+1][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] | [C][=C][C][C@H1][C][NH2+1][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] | 0.592329 | 9.4062 | 6.223536 | 0 | -0.2179 | 0.233186 | 0.592329 | 9.4062 | 0.425775 |
Cc1csc(NC(=O)c2snnc2-c2ccccc2)n1 | O=C(Nc1nccs1)c1snnc1-c1ccccc1 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.80631 | 9.078232 | 2.272429 | 0.779306 | 3.22232 | 0.654539 | 0.80631 | 9.078232 | 0.384779 |
C[N@@H+](Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3)C[C@@H]1CCC[N@H+]2CCCC[C@@H]12 | O=c1oc2c(C[NH2+]C[C@@H]3CCC[N@H+]4CCCC[C@@H]34)cccc2c2c1CCCC2 | [C][N@@H1+1][Branch2][Ring1][P][C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Ring1][=N][=Ring1][#Branch1][C][C][C][C][Ring1][#Branch2][C][C@@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1] | [O][=C][O][C][=C][Branch2][Ring1][C][C][NH2+1][C][C@@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C][C][C][C][Ring1][=Branch1] | 0.628502 | 8.333529 | 5.418914 | 0 | 1.8929 | 0.491713 | 0.628502 | 8.333529 | 0.291691 |
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1ccc(Br)cc1 | O=C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1 | [C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.677616 | 7.945492 | 1.968047 | 0.866272 | 4.42464 | 0.801797 | 0.677616 | 7.945492 | 0.243187 |
COCCOCC1CCN(C(=O)NCc2ccc(OC)cc2)CC1 | O=C(NCc1ccccc1)N1CCCCC1 | [C][O][C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 0.740062 | 6.642785 | 2.017989 | 0.852003 | 2.2798 | 0.5391 | 0.740062 | 6.642785 | 0.080348 |
Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)cc1 | O=C(c1ccncc1)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.568433 | 8.084492 | 2.273515 | 0.778996 | 4.38694 | 0.79718 | 0.568433 | 8.084492 | 0.260561 |
Cn1cc(Br)c(/C=N\O)n1 | c1cn[nH]c1 | [C][N][C][=C][Branch1][C][Br][C][Branch1][Ring2][/C][=N][\O][=N][Ring1][=Branch2] | [C][C][=N][NH1][C][=Ring1][Branch1] | 0.420906 | 7.125836 | 3.319567 | 0.480124 | 0.9907 | 0.381213 | 0.420906 | 7.125836 | 0.140729 |
Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1 | O=C(C[NH+]1CCOCC1)Nc1cnn(-c2ccccc2)c1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | 0.874581 | 6.714225 | 4.031577 | 0.276692 | 1.11974 | 0.397018 | 0.874581 | 6.714225 | 0.089278 |
C[N+]1(C[C@@H]2CCCCC2=O)CCOCC1 | O=C1CCCC[C@H]1C[NH+]1CCOCC1 | [C][N+1][Branch1][O][C][C@@H1][C][C][C][C][C][Ring1][=Branch1][=O][C][C][O][C][C][Ring1][=C] | [O][=C][C][C][C][C][C@H1][Ring1][=Branch1][C][NH1+1][C][C][O][C][C][Ring1][=Branch1] | 0.643396 | 8.021334 | 3.613584 | 0.396119 | 1.2225 | 0.409604 | 0.643396 | 8.021334 | 0.252667 |
Cc1ccc(C(=O)NC[C@H]2Cc3cccc(-c4ccncc4)c3O2)cc1C | O=C(NC[C@H]1Cc2cccc(-c3ccncc3)c2O1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C] | [O][=C][Branch2][Ring1][#Branch2][N][C][C@H1][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.763887 | 10.342327 | 2.636187 | 0.675375 | 4.09894 | 0.761906 | 0.763887 | 10.342327 | 0.542791 |
CC(C)C[N@H+]1CCC[C@@H]1c1ccc(NC2CC2)nc1 | c1cc(NC2CC2)ncc1[C@H]1CCC[NH2+]1 | [C][C][Branch1][C][C][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2] | [C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][C@H1][C][C][C][NH2+1][Ring1][Branch1] | 0.848121 | 9.321214 | 4.492153 | 0.145099 | 2.0317 | 0.508713 | 0.848121 | 9.321214 | 0.415152 |
COCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 | O=S(=O)(Cc1ccccc1)N1CCCCC1 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 0.717577 | 6.39519 | 2.229831 | 0.791477 | 1.7835 | 0.478314 | 0.717577 | 6.39519 | 0.049399 |
COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2cccc(C)c2)NC(C)=O)CC1 | O=C(CCc1ccccc1)NC1CCN(C(=O)Nc2ccccc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | 0.601492 | 7.177856 | 2.591916 | 0.688024 | 2.86352 | 0.610593 | 0.601492 | 7.177856 | 0.147232 |
O=C1OC(c2cccc(F)c2)=N/C1=C\c1cccc(I)c1 | O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1 | [O][=C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][/C][Ring1][N][=C][\C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1] | [O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][/C][Ring1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1] | 0.442805 | 11.255 | 2.325083 | 0.764262 | 3.7748 | 0.722206 | 0.442805 | 11.255 | 0.656875 |
Fc1ccc(NCc2cc(C[NH+]3CCCCC3)cs2)cc1 | c1ccc(NCc2cc(C[NH+]3CCCCC3)cs2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Ring2] | 0.867735 | 10.557097 | 3.476908 | 0.435169 | 3.0681 | 0.63565 | 0.867735 | 10.557097 | 0.569637 |
Cc1cc(C)c2[nH]c(C)c(CC(=O)NCc3cccs3)c2c1 | O=C(Cc1c[nH]c2ccccc12)NCc1cccs1 | [C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | 0.750838 | 10.125461 | 2.302515 | 0.77071 | 4.01356 | 0.751449 | 0.750838 | 10.125461 | 0.515683 |