DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
7.916086 | COC(=O)c1ccc(CS(=O)(=O)NCCOc2ccc(OC)cc2)cc1 | O=S(=O)(Cc1ccccc1)NCCOc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.417486 | COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC | O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C][O][C] | [O][=C][Branch2][Ring1][=N][C][N][Branch1][#Branch2][C][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][=C][Ring1][=Branch1] |
8.223214 | CSc1nc(C(=O)N2CCC[C@H](c3nc4ccccc4n3C)C2)cs1 | O=C(c1cscn1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 | [C][S][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] | [O][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] |
7.791671 | CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 | O=C1Cc2ccccc2[C@@H](c2ccccc2)N1c1ccccc1 | [C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][=C] | [O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.527342 | Cc1ccc(C(=O)N[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)cn1 | O=C(N[C@@H]1CCC[N@H+](CCCc2ccccc2)C1)c1cccnc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N@H1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][#Branch1][N][C@@H1][C][C][C][N@H1+1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
8.27716 | Cc1cnccc1NC(=O)N1CC[C@@H](C[NH+]2CCCCC2)C1 | O=C(Nc1ccncc1)N1CC[C@@H](C[NH+]2CCCCC2)C1 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
8.229554 | C[C@@H](CC(=O)Nc1ccc(-c2csnn2)cc1)[C@@H]1CCC[NH2+]C1 | O=C(CC[C@@H]1CCC[NH2+]C1)Nc1ccc(-c2csnn2)cc1 | [C][C@@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1] | [O][=C][Branch1][O][C][C][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O] |
9.594741 | Cc1cccc(C[NH+]2CCC([NH2+]C[C@@H]3CCC=CO3)CC2)c1 | C1=CO[C@H](C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)CC1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][NH1+1][C][C][C][Branch1][O][NH2+1][C][C@@H1][C][C][C][=C][O][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | [C][=C][O][C@H1][Branch2][Ring1][=Branch1][C][NH2+1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] |
6.643699 | Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc21 | O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][#C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] |
8.703958 | Cn1ccc([C@H]2CCCCN2C(=O)c2csc(-c3cccs3)n2)n1 | O=C(c1csc(-c2cccs2)n1)N1CCCC[C@@H]1c1cc[nH]n1 | [C][N][C][=C][C][Branch2][Ring1][=N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][#Branch1] | [O][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] |
9.338056 | CCc1ccc(-c2nc(C)c(C(=O)N3CCCC3)s2)cc1 | O=C(c1cnc(-c2ccccc2)s1)N1CCCC1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | [O][=C][Branch2][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][C][C][C][C][Ring1][Branch1] |
9.19039 | CCc1ccc(CN(C(=O)CC2CC2)[C@@H](C)C(=O)NC2CCCC2)cc1 | O=C(CN(Cc1ccccc1)C(=O)CC1CC1)NC1CCCC1 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][N][C][C][C][C][C][Ring1][Branch1] |
6.829323 | Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC3([NH+](C)C)CCCCC3)cc2)ccc1F | O=C(NCC1CCCCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=N][F] | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
7.717525 | COC(=O)[C@@H](C(=O)Nc1cc(C)on1)C1CCCC1 | O=C(CC1CCCC1)Nc1ccon1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][O][N][=Ring1][Branch1] |
8.161014 | COCC(=O)NC[C@H]1CN(c2ncccn2)Cc2ccnn21 | c1cnc(N2CCn3nccc3C2)nc1 | [C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=N][N][Ring1][Branch1][Ring1][#C] | [C][=C][N][=C][Branch1][=C][N][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][N][=C][Ring1][#C] |
12.105577 | C[C@@H](c1ccccn1)[N@H+](CC(=O)N1CCNC1=O)Cc1ccccc1 | O=C(C[N@H+](Cc1ccccc1)Cc1ccccn1)N1CCNC1=O | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N@H1+1][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][#Branch1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][C][Ring1][Branch1][=O] |
7.96729 | COc1ccc(NC(=O)c2nc3ccccc3nc2N2CCCC2)cc1Cl | O=C(Nc1ccccc1)c1nc2ccccc2nc1N1CCCC1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2][Cl] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] |
7.716918 | Cc1noc(-c2cc(C)n(-c3ccccc3)n2)n1 | c1ccc(-n2ccc(-c3ncno3)n2)cc1 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=N][Ring1][P] | [C][=C][C][=C][Branch1][P][N][C][=C][C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] |
9.054387 | Cc1ccnc2nc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)nn12 | O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1nc2ncccn2n1 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][O][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][=Branch2][O][C@@H1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] |
10.724343 | CCOc1cc([C@H]2CC(=O)N=C3NC=[NH+]N32)ccc1OCC(=O)Nc1ccc(C)c(C)c1 | O=C1C[C@H](c2ccc(OCC(=O)Nc3ccccc3)cc2)N2[NH+]=CNC2=N1 | [C][C][O][C][=C][C][Branch1][P][C@H1][C][C][=Branch1][C][=O][N][=C][N][C][=NH1+1][N][Ring1][Branch1][Ring1][#Branch2][=C][C][=C][Ring1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | [O][=C][C][C@H1][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][NH1+1][=C][N][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch2] |
7.984632 | COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1ccccc1Cl | C(=C/c1nnco1)\c1ccc(OCc2ccccc2)cc1 | [C][O][C][=C][C][Branch1][=N][/C][=C][/C][=N][N][=C][Branch1][C][N][O][Ring1][=Branch1][=C][C][Branch1][C][I][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | [C][=Branch1][=Branch2][=C][/C][=N][N][=C][O][Ring1][Branch1][\C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
7.176162 | Cc1cc(Br)cnc1NC(C)(C)CO | c1ccncc1 | [C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][Branch1][C][C][Branch1][C][C][C][O] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
10.853135 | O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc([N+](=O)[O-])cc1 | O=C(COC(=O)c1ccc2c3c1[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21)c1ccccc1 | [O][=C][Branch2][Ring2][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][C@H1][C][C][=C][C@H1][Ring1][S][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch2][Ring2][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][C][C@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][C@H1][C][C][=C][C@H1][Ring1][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.306178 | NC(=O)c1ccsc1NC(=O)C[N@@H+](Cc1ccccc1F)C1CC1 | O=C(C[N@@H+](Cc1ccccc1)C1CC1)Nc1cccs1 | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][N@@H1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][Ring1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] |
7.292019 | Cc1ccc(CNC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)cc1 | O=C(Cn1cnc2nc(N3CCOCC3)sc2c1=O)NCc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][N][C][=N][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][Ring1][#C][=O][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][Ring1][#C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.83144 | CCCCn1c(=O)n(C[C@@H](O)COCc2ccccc2Cl)c(=O)c2c1ncn2CCOC | O=c1[nH]c2nc[nH]c2c(=O)n1CCCOCc1ccccc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C@@H1][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][O][C] | [O][=C][NH1][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.894577 | CCNC(=O)c1cc(NC(=O)CCCN2CCCCC2=O)ccc1Cl | O=C(CCCN1CCCCC1=O)Nc1ccccc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][C][=C][Ring2][Ring1][Ring1][Cl] | [O][=C][Branch1][=N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.893698 | COC(=O)c1nc(Br)c(C(F)(F)F)cc1N | c1ccncc1 | [C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Br][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
9.147696 | CCOC(=O)CNC(=O)CSc1cccc(C(=O)[O-])n1 | c1ccncc1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring1][=Branch2] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
9.54709 | N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1CC(=O)N(CC2CC2)C1 | O=C(CC(=O)[C@H]1CC(=O)N(CC2CC2)C1)Nc1ccccn1 | [N][#C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] |
8.386633 | C[N@H+]1CCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CC12CCOCC2 | O=C(Cc1ccccc1)N1CC[NH2+]C2(CCOCC2)C1 | [C][N@H1+1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH2+1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
8.291727 | COc1cccc2cc(C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)oc12 | O=C(Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc2ccccc2o1 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
7.890676 | CC(C)(C)OC(=O)CN1C(=O)[C@H](Sc2nnc(-c3ccncc3)o2)CCc2ccccc21 | O=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccncc2)o1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][O][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O] |
11.504736 | CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1 | O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NCc1ccccc1 | [C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.425982 | CCOC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CC[NH2+]C2 | c1ccc(C[N@H+]2CC[C@]3(CC[NH2+]C3)C2)cc1 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][N][C][C][NH2+1][C][Ring1][Branch1] | [C][=C][C][=C][Branch1][P][C][N@H1+1][C][C][C@][Branch1][#Branch1][C][C][NH2+1][C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][S] |
8.968545 | O=C1N/C(=[NH+]\c2ccc(O)cc2)S/C1=C\c1cccs1 | O=C1N/C(=[NH+]\c2ccccc2)S/C1=C\c1cccs1 | [O][=C][N][/C][=Branch1][=N][=NH1+1][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][/C][Ring1][=N][=C][\C][=C][C][=C][S][Ring1][Branch1] | [O][=C][N][/C][=Branch1][#Branch2][=NH1+1][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][/C][Ring1][N][=C][\C][=C][C][=C][S][Ring1][Branch1] |
10.771247 | O=C(c1ccccc1)[C@H]([C@@H](Nc1ccccc1)c1ccccc1)[NH+]1CCOCC1 | O=C(c1ccccc1)[C@H]([C@@H](Nc1ccccc1)c1ccccc1)[NH+]1CCOCC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1] |
10.578328 | CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc3ccccc3oc2=O)[NH+]2CCCC2)cc1 | O=C(NC[C@H](c1ccccc1)[NH+]1CCCC1)c1cc2ccccc2oc1=O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] |
10.731353 | C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1c[nH]c(=O)[nH]c1=O | O=C(c1c[nH]c(=O)[nH]c1=O)N1CCN(c2ccccc2)C(=O)C1 | [C][C@@H1][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Ring1][=C][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | [O][=C][Branch1][=N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N] |
9.267822 | Cc1cc(C)c(/C=C/S(=O)(=O)Nc2ccccc2C)c(C)c1 | O=S(=O)(/C=C/c1ccccc1)Nc1ccccc1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][/C][=C][/S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.691375 | CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)cc1 | O=C(COC(=O)c1ccccc1)Nc1ccccc1 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.491819 | Cc1ccc(-c2cnnc(N3CCC[C@H](c4nc5ccccc5[nH]4)C3)n2)o1 | c1coc(-c2cnnc(N3CCC[C@H](c4nc5ccccc5[nH]4)C3)n2)c1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][N][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][=N][Ring2][Ring1][Branch1][O][Ring2][Ring1][#Branch2] | [C][=C][O][C][Branch2][Ring2][Ring2][C][=C][N][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2] |
9.489706 | O=C(c1cc(=O)c2cc(Cl)ccc2o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 | O=C(c1cc(=O)c2ccccc2o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
6.690347 | NC(=O)c1ccnc(Br)c1N | c1ccncc1 | [N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][Br][=C][Ring1][#Branch1][N] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
7.497599 | CC(=O)c1ccc(N2CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 | O=C(Cc1ccc2c(c1)OCCCO2)N1CCN(c2ccccc2)CC1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
8.532982 | COc1ccc2cc([C@@H]3CN(C(=O)C(C)(C)OC)CCO3)ccc2c1 | c1ccc2cc([C@@H]3CNCCO3)ccc2c1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][C][C][O][Ring1][=N][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Branch1][=Branch2][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][=C][C][Ring1][N][=C][Ring1][S] |
9.624953 | COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1 | O=C1N[C@H](c2ccccc2)[C@H](C(=O)NCC[NH+]2CCOCC2)c2ccccc21 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] |
8.964144 | O=C(Cc1cc2c(cc1Cl)OCCO2)N[C@@H]1COCC[C@H]1O | O=C(Cc1ccc2c(c1)OCCO2)N[C@H]1CCCOC1 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][N][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][O] | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C@H1][C][C][C][O][C][Ring1][=Branch1] |
7.723961 | CC1=NNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2[C@H]1C | O=c1[nH]c2nc3n(c2c(=O)n1Cc1ccccc1)CC=NN3 | [C][C][=N][N][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][S][C][N][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][Branch2][C] | [O][=C][NH1][C][N][=C][N][Branch2][Ring1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Ring1][P] |
8.454016 | COC(=O)c1ccc(C)c(NCC(=O)Nc2cc(F)ccc2F)c1 | O=C(CNc1ccccc1)Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.623472 | COc1ccc(Cl)cc1N(CC(=O)N1CCC(Cc2ccccc2)CC1)S(C)(=O)=O | O=C(CNc1ccccc1)N1CCC(Cc2ccccc2)CC1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
10.133781 | Cn1c(-c2ccccc2)c[nH+]c1NC(=O)c1cccn(CC(=O)N2CCCC2)c1=O | O=C(Nc1[nH]c(-c2ccccc2)c[nH+]1)c1cccn(CC(=O)N2CCCC2)c1=O | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=O] | [O][=C][Branch2][Ring1][Ring1][N][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1+1][=Ring1][O][C][=C][C][=C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=O] |
5.35868 | CCOC(=O)[N-]C(=O)CN(CC)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][N-1][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.569842 | COC(=O)/C=C\c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 | c1ccc(COc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][Branch1][C][I][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
6.653058 | COc1ccc(OC)c(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)c1 | O=C(Cn1cc(C(=O)Nc2ccccc2)nn1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][S][C][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][Branch2][C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.511953 | O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(c1)C(O)=Nc1cccnc1O2 | O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)C=Nc1cccnc1O2 | [O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=N] | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][N] |
8.157018 | COc1ccc(C2(C(=O)N3CC[NH+](CC(N)=O)CC3)CCCC2)cc1 | O=C(N1CC[NH2+]CC1)C1(c2ccccc2)CCCC1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] |
11.125133 | COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1 | O=C(C1=CC(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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][C][Branch1][C][F][=C][Ring1][#Branch1] | [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][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.660526 | O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 | O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][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][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
10.018981 | O=C(NCc1cncn1C1CC1)c1cc2c(Cl)cccc2[nH]1 | O=C(NCc1cncn1C1CC1)c1cc2ccccc2[nH]1 | [O][=C][Branch1][#C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | [O][=C][Branch1][#C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
11.368404 | CCCC(CCC)[N@H+]1CC[C@@H](O)[C@@](O)(COc2cc(F)cc(F)c2)C1 | c1ccc(OCC2CCC[NH2+]C2)cc1 | [C][C][C][C][Branch1][Ring2][C][C][C][N@H1+1][C][C][C@@H1][Branch1][C][O][C@@][Branch1][C][O][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][O][O][C][C][C][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][=C] |
9.377989 | O=C(C1=C(O)C(=O)N(CC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccco1 | O=C(C1=CC(=O)N(CC[NH+]2CCOCC2)[C@@H]1c1ccccc1)c1ccco1 | [O][=C][Branch2][Ring2][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
8.345884 | CC(C)c1nn(C)c(N(C)C)c1C[NH2+]CC(=O)NCc1ccccc1 | O=C(C[NH2+]Cc1cn[nH]c1)NCc1ccccc1 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][NH2+1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][C][NH2+1][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.526575 | C[NH+](C)CCn1c(=O)c(CO)cc2ccc(F)cc21 | O=c1ccc2ccccc2[nH]1 | [C][NH1+1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=C] | [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][#Branch2] |
11.080761 | CC(C)Cc1cn[nH]c1[C@@H]1CCC[N@@H+](Cc2ccc(O)c(Cl)c2)C1 | c1ccc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)cc1 | [C][C][Branch1][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C@@H1][C][C][C][N@@H1+1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C] | [C][=C][C][=C][Branch2][Ring1][Ring1][C][N@@H1+1][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][C] |
9.092996 | Cc1cccc(C(=O)NCCNC(=O)C(C)(C)c2cccs2)c1 | O=C(Cc1cccs1)NCCNC(=O)c1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.484052 | CC(=O)c1cc2c(cc1NC(=O)COc1c(Cl)cccc1Cl)OCO2 | O=C(COc1ccccc1)Nc1ccc2c(c1)OCO2 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][O][C][O][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
6.305758 | CC(=O)/[NH+]=C1/NN(C(C)=O)C2(CCCCC2)S1 | [NH+]=C1NNC2(CCCCC2)S1 | [C][C][=Branch1][C][=O][/NH1+1][=C][/N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=N] | [NH1+1][=C][N][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][S][Ring1][#Branch2] |
10.0579 | Cc1cccc([C@@H](CNC(=O)c2nccn2C)[NH+](C)C)c1 | O=C(NCCc1ccccc1)c1ncc[nH]1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] |
6.05955 | CSc1ncc(Br)c(CO)n1 | c1cncnc1 | [C][S][C][=N][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][O][=N][Ring1][=Branch2] | [C][=C][N][=C][N][=C][Ring1][=Branch1] |
10.619857 | Cn1cccc1[C@@H](CNC(=O)C(=O)NCCC1=CCCCC1)[N@H+]1CCc2ccccc2C1 | O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1ccc[nH]1)[N@H+]1CCc2ccccc2C1 | [C][N][C][=C][C][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N@H1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
7.8269 | Cc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)c(C)c1 | O=C(CSc1ncc2cnn(-c3ccccc3)c2n1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=N][=N][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][=C] | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.828579 | CCn1c(CNC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)nc2ccccc21 | O=C(CCN1C(=O)COc2ccccc21)NCc1nc2ccccc2[nH]1 | [C][C][N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
7.841865 | CC(C)(C)c1cc(NC(=O)CSc2ccc3c(c2)OCCO3)on1 | O=C(CSc1ccc2c(c1)OCCO2)Nc1ccno1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring2][Ring1][Ring2] | [O][=C][Branch2][Ring1][Ring1][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][=C][C][=N][O][Ring1][Branch1] |
6.250089 | Cc1ccc(Br)cc1S(=O)(=O)N1CCCCC1 | O=S(=O)(c1ccccc1)N1CCCCC1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
5.343468 | CSc1ncc(I)c(N)n1 | c1cncnc1 | [C][S][C][=N][C][=C][Branch1][C][I][C][Branch1][C][N][=N][Ring1][Branch2] | [C][=C][N][=C][N][=C][Ring1][=Branch1] |
11.275947 | CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] | O=C(Cc1ccccc1)N(CCc1ccccc1)Cc1ccccc1 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.859878 | CC(C)(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] | c1ccccc1 | [C][C][Branch1][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.389869 | COc1ccccc1/C=C\C(=O)NCc1ccc2c(c1)OCO2 | O=C(/C=C\c1ccccc1)NCc1ccc2c(c1)OCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [O][=C][Branch1][O][/C][=C][\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] |
8.580467 | Cc1nc([C@@H](C)[N@@H+](C)Cc2cc(-c3ccccn3)no2)c(C)s1 | c1ccc(-c2cc(C[NH2+]Cc3cscn3)on2)nc1 | [C][C][=N][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N@@H1+1][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=C][Branch1][O][C][NH2+1][C][C][=C][S][C][=N][Ring1][Branch1][O][N][=Ring1][=N][N][=C][Ring2][Ring1][Ring1] |
9.454372 | Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1 | O=C1C(=Cc2ccc(-c3ccccc3)o2)C(=O)c2ccccc21 | [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][Ring1][P] | [O][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] |
7.795764 | COc1cccc(O[C@H]2CCC[NH2+]C2)c1 | c1ccc(O[C@H]2CCC[NH2+]C2)cc1 | [C][O][C][=C][C][=C][C][Branch1][#Branch2][O][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][=N] | [C][=C][C][=C][Branch1][#Branch2][O][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][C][=C][Ring1][=N] |
9.973776 | C[C@H]1C[N@H+](CCO)CCN1S(=O)(=O)c1ccc2c(c1)COC2 | O=S(=O)(c1ccc2c(c1)COC2)N1CC[NH2+]CC1 | [C][C@H1][C][N@H1+1][Branch1][Ring2][C][C][O][C][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][NH2+1][C][C][Ring1][=Branch1] |
8.046118 | Cc1ccc(N2C[C@H](c3noc(-c4ccccc4OC(F)(F)F)n3)CC2=O)cc1 | O=C1C[C@@H](c2noc(-c3ccccc3)n2)CN1c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][C@H1][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][S][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][N] | [O][=C][C][C@@H1][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.375637 | O=[N+]([O-])c1cccc(CO/N=C\c2ccc(N3CCCC3)cc2)c1 | C(=N\OCc1ccccc1)\c1ccc(N2CCCC2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][O][/N][=C][\C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | [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] |
9.506328 | O=C(c1ccccc1)N1CC[NH+](Cc2ccc3[nH]ccc3c2)CC1 | O=C(c1ccccc1)N1CC[NH+](Cc2ccc3[nH]ccc3c2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S] |
10.497788 | O=C(c1c[nH]nc1-c1ccccc1)N1C[C@@H](CO)[C@@H](C[NH+]2CCCCC2)C1 | O=C(c1c[nH]nc1-c1ccccc1)N1CC[C@@H](C[NH+]2CCCCC2)C1 | [O][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] | [O][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
6.595232 | Nc1nnnn1-c1ccccc1 | c1ccc(-n2cnnn2)cc1 | [N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] |
10.246213 | CCOCC(=O)NC[C@@H]1CC[N@H+](C2CCCCC2)C1 | C1CCC([NH+]2CCCC2)CC1 | [C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N@H1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] | [C][C][C][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][O] |
8.357279 | Cc1ccc2nc(N3C[C@H]4COC[C@@H](C3)[N@@H+](C)C4)cc(C)c2c1 | c1ccc2nc(N3C[C@@H]4C[NH2+][C@@H](COC4)C3)ccc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][O][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N@@H1+1][Branch1][C][C][C][Ring1][=Branch2][C][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][N][=C][Branch1][P][N][C][C@@H1][C][NH2+1][C@@H1][Branch1][=Branch1][C][O][C][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
11.414281 | CN(Cc1ccc2c(c1)C[N@H+](C)C2)C(=O)N[C@H](C[NH+]1CCCC1)C(C)(C)C | O=C(NCC[NH+]1CCCC1)NCc1ccc2c(c1)C[NH2+]C2 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N@H1+1][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | [O][=C][Branch1][O][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][Ring1][=Branch1] |
7.597006 | C[NH2+]Cc1nnc(SCc2nncn2C)n1C[C@@H]1CCCO1 | c1nnc(CSc2nncn2C[C@@H]2CCCO2)[nH]1 | [C][NH2+1][C][C][=N][N][=C][Branch1][O][S][C][C][=N][N][=C][N][Ring1][Branch1][C][N][Ring1][=N][C][C@@H1][C][C][C][O][Ring1][Branch1] | [C][=N][N][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1][NH1][Ring2][Ring1][C] |
10.631636 | O[C@H](COc1ccccc1-n1cccn1)C[NH+]1CCCC1 | c1ccc(-n2cccn2)c(OCCC[NH+]2CCCC2)c1 | [O][C@H1][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1] | [C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][N][O][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] |
7.118329 | COc1ccc(F)cc1-c1c(C)nn(CC(N)=O)c1C | c1ccc(-c2cn[nH]c2)cc1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][#Branch2][C] | [C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O] |
8.895641 | Cc1cc(C)c2oc(Cc3ccc(Br)cc3)nc2c1 | c1ccc(Cc2nc3ccccc3o2)cc1 | [C][C][=C][C][Branch1][C][C][=C][O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][C][Ring1][=N][=C][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][S] |
6.443767 | CCCN(CC(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1F | c1ccccc1 | [C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.526977 | CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n12 | O=c1/c(=C/c2ccccc2)sc2n1[C@@H]1CC(N=2)Oc2ccccc21 | [C][C][=Branch1][C][=O][C@H1][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@][Ring1][#Branch2][Branch1][C][C][N][=C][S][/C][=Branch1][P][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][S][Ring2][Ring1][O] | [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][N][Ring1][N][C@@H1][C][C][Branch1][Ring2][N][=Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
8.619566 | CSc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCCC1 | O=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCCC1 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | [O][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1] |
7.09762 | Cc1ccc([C@@]2(CC#N)CCO[C@H](C(C)C)C2)cc1 | c1ccc(C2CCOCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C@@][Branch1][Ring2][C][C][#N][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C] | [C][=C][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
8.847215 | C[C@]12CC3CC(NS(=O)(=O)c4ccc(Cl)cc4)(C1)C[C@@](C)(C3)C2 | O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | [C][C@][C][C][C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][P][C][C@@][Branch1][C][C][Branch1][Branch1][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.