selfies string | smiles string | Class int64 | standard_inchi_key string | cid float64 | Description string | chembl_id string | canonical_smiles string | kg_compound_node_idx float64 |
|---|---|---|---|---|---|---|---|---|
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][Ring2][N][Branch2][=Branch1][Branch2][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][N][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O]... | S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 1 | PNMMECGLBBLQDQ-RLQZMOEYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch1][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C]... | S(=O)(=O)(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1 | 1 | MTCIPTUJJRPMSH-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccc(OC)cc2)c1 | null |
[F][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][#C][C][O][C][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | QUWFPNGUYZNWOB-OAQYLSRUSA-N | null | null | CHEMBL1270526 | null | 232,539 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][C][C@H1][Branch1][C][O][C][NH2+1][C][C][=C]... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 | BYCZLQHEBVAWLG-SATCGAIXSA-O | null | null | null | CCOCC1CCCN1C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][=C][Ring1][S] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)N(CC2)C)C)c(F)cc1 | 1 | QQYCZBPVVWBIFS-UHFFFAOYSA-N | null | null | null | CN1CCC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C1N | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1 | 1 | ZAUGVKYIEPVOOO-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)CO)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][Branch2][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][N][=C][Rin... | Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(F)cnc1 | 1 | FLNASPMZRNYEQE-UHFFFAOYSA-N | null | null | CHEMBL2177301 | null | 366,325 |
[S][Branch2][=Branch1][Branch1][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][... | S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccccc1 | 1 | ZJTTUPATNKQEFG-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(Sc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][#Branch2][C][=C][C][=Branch2][Ring1][Branch1][=C][C][N][Branch1][=C][C][=C][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][O][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH2+... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)C | 1 | FPIHGNRFSYHNCI-UHFFFAOYSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(=O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][N][N][Branch2][Branch1][S][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][R... | S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)-c1ccccc1)c1ccccc1)C | 1 | VKICSHONDTWPQK-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1 | null |
[F][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][#C][C][O][C][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | 1 | UUDUVLNYHIGWDK-JOCHJYFZSA-N | null | null | CHEMBL1270334 | null | 232,431 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(F)ccc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | WWHAOLPZRITQPV-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(F)ccc21 | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][Branch2][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][O][C][C][#C][N][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#C)nc2)ccc1F)N | 1 | VZVGCEGYUMDYMU-UHFFFAOYSA-N | null | null | null | C#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1 | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O]... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1 | 1 | OFDBSOZDYKJEFG-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)O)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][Branch1][C][F][C][N][C][=Branch1][Branch1][=N][C][Ring1][#Branch1][C][Branch1][=Branch1][N][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][... | FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cc(OC)cnc1)c1ccc(OC(F)F)cc1 | 1 | GIMSIOKOSRIQLD-UHFFFAOYSA-N | null | null | CHEMBL1957475 | null | 345,626 |
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][... | FC(F)(F)Oc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | VOPNGBLDZXPEHL-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][=C... | S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1 | 1 | WPHAMDWBDNXCBJ-ZBAATNBSSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)NS(=O)(=O)CC2 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][P][C][C][C][=N][C][=Branch1][=Branch2][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)N)c1cc(ccc1)C(C)(C)C | 1 | LUWOLSNFQZQQJX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(N)ncc2C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][Ring1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][Branch2][Ring1][Ring2][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | S(=O)(=O)(CC)c1cc(cc(N(S(=O)(=O)C)c2ccccc2)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F | 1 | JDPTZHWBCXFTAC-UHFFFAOYSA-O | null | null | null | CCS(=O)(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=Branch2][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][\C][=C][\C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 1 | MEKPYLBTTKGXAX-FNORWQNLSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][Branch1][N][N][=C][Branch1][#Branch1][O][C][C][C][Ring1][#Branch1][N][C][=C][Branch1][C][F][C][=C][Ring1][S] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCCC2)N)C)c(F)cc1 | 1 | VSJNYKGDHZATGL-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C | 1 | FBCAWJXDTWUBGJ-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][P][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C] | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C | 1 | GXBZBNGARSSJGU-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1]... | S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C | 1 | XPOQJTRNJVIZOK-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)ccn1 | null |
[O][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][O][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N] | O=C(C)c1ccccc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N | 1 | SZARSNWHVAWQRF-UHFFFAOYSA-N | null | null | CHEMBL1821830 | null | 333,169 |
[S][C][=C][Branch1][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 | QKCQMQCRKHZUPK-UHFFFAOYSA-N | null | null | CHEMBL1824353 | null | 334,061 |
[O][C][=N][C][=C][Branch2][Branch1][C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][S][NH2+1][C][C][Branch1][C][O][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][C][Ring2][Ring1][#C][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C]... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#CC)CC12CCC2)CC(C)(C)C | 1 | ODTHBEGKDAPUFY-UHFFFAOYSA-O | null | null | null | CC#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][N][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][\C][=C][\C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)(C)C)C | 1 | MIJJZFPWMIQONO-SOFGYWHQSA-O | null | null | null | CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)(C)C)c1)COCC=CCCNC2=O)S(C)(=O)=O | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C | 1 | PNANZSBGXNGJED-UHFFFAOYSA-N | null | null | null | CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][Branch2][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cncnc1 | 1 | GTKXPBNPVIGANR-UHFFFAOYSA-N | null | null | CHEMBL2177920 | null | 366,662 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][NH2+1... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | ZJYJGAFCAQRJNY-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(CC(C)O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C] | O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CC | 1 | SHGMHNFVZNZZBT-UHFFFAOYSA-N | null | null | CHEMBL1821817 | null | 333,155 |
[O][=C][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C] | O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C | 1 | ZVOWIRUWKAUSAB-UHFFFAOYSA-N | null | null | null | Cc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][Branch1][C][O][C][C][C][C][Ring1][#Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][Branch1]... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1 | 1 | BJLXWUUPRPJDFP-UHFFFAOYSA-O | null | null | null | CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][Branch1][C][C][C] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)C | 1 | KBZBWMIJRAOKSO-UHFFFAOYSA-N | null | null | CHEMBL1824341 | null | 334,049 |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring2][O][C][C][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][... | s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OCC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | BTSCNDCMLRNJTB-UHFFFAOYSA-O | null | null | null | CCOC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=Branch2][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Bra... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 1 | ODVXZEJXZBETHN-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1] | O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(cc1)CCC)-c1cncnc1 | 1 | STMXKIRSIKWYMO-UHFFFAOYSA-N | null | null | null | CCCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][#Branch2][N][Branch2][Branch1][=C][C][=C][C][=Branch2][Branch1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C... | S(=O)(=O)(N(c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)c1ccccc1)C | 1 | BGEADCXJYGZUSB-LQJZCPKCSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 | null |
[O][C][C][C][C][O][C][=N][C][=Branch2][Branch1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][Ring2][Ring1][Ring2][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][... | O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)C | 1 | DLWWAEZPTACWPK-UHFFFAOYSA-O | null | null | null | Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OCCC | 1 | UNHYCLXMUBLSOA-UHFFFAOYSA-O | null | null | null | CCCOc1cccc2c1C[NH2+]C(C(O)C(Cc1cc(F)cc(F)c1)NC(=O)C(CCc1ccccc1)N1CCC(NC(C)=O)(C(C)CC)C1=O)C2 | null |
[Cl][C][=C][C][Branch1][C][C][=C][Branch1][Branch1][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1cc(C)c(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | 1 | LSQOOIQMQSYBNI-UHFFFAOYSA-N | null | null | null | Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(C2(C)N=C(N)OCC2(F)F)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][=N][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C... | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1OC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F | 1 | GDPXKICHFRFONP-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][=C][Ring1][Branch1][C][=C][Bra... | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2 | 1 | AZLWHCAOZGWHCN-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][O][C][C][=Branch1][C][=O][N][C][C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC(=O)NCC1)c1cc(ccc1)C(C)(C)C | 1 | ZPLVBVXJWLOCEE-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring1][N][Branch2][Branch1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C]... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1cc(OC)ccc1)C | 1 | FRUZRFQTENRJJT-UHFFFAOYSA-O | null | null | null | COc1cccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][O][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][C][C][Branch1][#Branch1][N][C][Ring2][Ring1][C][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 1 | FTRSNHHHXATJNL-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][#Branch1][=N][C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch2][C][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N][Branch1][C][C][C][N] | O=C1N(C)C(=NC12CC(Cc1c2cc(cc1)-c1cc(ccc1)C#N)(C)C)N | 1 | KITXOXOZOIMSTQ-UHFFFAOYSA-N | null | null | CHEMBL2349475 | null | 382,574 |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C]... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 1 | WHGCVYRLVFZOSN-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[O][C][=N][C][=C][Branch2][Branch1][Ring1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][P][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=C][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Br... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc(OC)c(OC)cc2)CC12CCC2)CC(C)(C)C | 1 | UVODFPUSJFFSKE-UHFFFAOYSA-O | null | null | null | COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][N][=C][N][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][#C][C][C][C][C][=C][C]... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1 | 1 | JTMOMHWUYKYKBN-UHFFFAOYSA-O | null | null | null | CCn1cnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][P][C][=C][Branch1][=Branch1][C][C][C][Ring1][=Branch2][C][Branch1][Ring2][N][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Br... | S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C | 1 | WQHZROCXTAISEJ-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][N][C][C][C][Branch1][Ring1][N][O][C][C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NO)CC1)c1cc(ccc1)C(C)(C)C | 1 | ROMPPUBSQJCGMZ-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NO)CC1 | null |
[O][C][C][C][C][N][C][=C][C][Branch1][Branch2][N][C][=C][O][C][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][Ring2][Ring1][=Branch2][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1... | O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 1 | AKKRZBQIPILXBF-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cc(cc(N4C=COC4)c3)C(=O)N2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][C][Branch1][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][Branch1][Branch1][O][C][C][C][C][Ri... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1 | 1 | OFSQPUHXPQZHMJ-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Clc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | PKQGPMLILUJFKM-UHFFFAOYSA-N | null | null | CHEMBL2349504 | null | 382,603 |
[Cl][C][=C][N][Branch2][Ring2][#Branch2][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=C][Branch1][C][F][C][=C][Ring1][P][C][Branch1][C][F][F] | Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C(F)F | 1 | YEHRNWYFLZJYAG-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=N][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][C][Branch1][C][C][Bran... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1 | 1 | BNFJJDOJXXRZDV-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(CC(C)(C)C)on3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1]... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 | JEEOUWBWJFSMIP-FLDQDSGZSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C]... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(NC(=O)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | UGBSEOTXZMYIEQ-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)NC(C)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=Branch2][Ring1][Branch1][=C][C][N][Branch1][=C][C][=C][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][O][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=N][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][F][C][C][=C][C][=C][C][... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)F)Cc1ccccc1)C | 1 | XQBSYJKOKFDCEX-GWQXNCQPSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CC(F)F)cc31)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch1][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C | 1 | STVPNNWNBWFITL-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch1][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)CC | 1 | NPKMQRVOVLQVSN-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(CC)S(=O)(=O)CC2 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 | OPSMDCTXTURNQW-HSZRJFAPSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21 | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2] | Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1 | 1 | IRDBIIRYCSZMEB-UHFFFAOYSA-N | 11,517,020 | cid is 11517020,compound_name is 2-amino-4-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one,cid_paras is 11517020,Molecular_Weight is 405.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 405.16010306,M... | CHEMBL567688 | null | 206,132 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1 | 1 | FZVZGKTWGPYMHW-UHFFFAOYSA-N | 11,647,091 | cid is 11647091,compound_name is (5R)-2-amino-5-[3-(2-fluoropyridin-3-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one,cid_paras is 11647091,Molecular_Weight is 404.4,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 404.16485409,Monoiso... | CHEMBL566011 | null | 206,127 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][Branch1][C][NH3+1]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C | 1 | SPQNHSZTLTXJJP-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(-c2ccc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][N][Branch2][Branch1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C]... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C | 1 | JNYDNVYRYGLEFM-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][/C][Branch1][C][/F][=C][\C][C][C][Ring1][Ring1] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1 | 1 | SQRMALBFLFFPQZ-OJHVLRHSSA-N | null | null | CHEMBL1270527 | null | 232,540 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][\C][=C][\C][O][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC | 1 | MXYBHZMUJGWLNJ-KOXUSJRISA-N | null | null | CHEMBL1270628 | null | 232,588 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][\C][=C][\C][C][O][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC | 1 | OWWGQYLPNDSCHO-XRRIUQSZSA-N | null | null | CHEMBL1270629 | null | 232,589 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC | 1 | RIIMHERUTFJZHJ-HXUWFJFHSA-N | null | null | CHEMBL1270934 | null | 232,750 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][Branch1][C][C][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C | 1 | UPNDWOIUFRVACM-JOCHJYFZSA-N | null | null | CHEMBL1271245 | null | 232,888 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][C][Ring1][Ring1] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1 | 1 | WQGSTVFPWRFZTI-JOCHJYFZSA-N | null | null | CHEMBL1271246 | null | 232,889 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][O][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC | 1 | IXGXVDWUAASEAH-OAQYLSRUSA-N | null | null | CHEMBL1271346 | null | 232,938 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][O][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC | 1 | TZGLGDNNNMVJMI-JOCHJYFZSA-N | null | null | CHEMBL1271452 | null | 232,985 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C@H1][Branch1][C][O][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C | 1 | OAZKNZSYNJQFFL-LRTDBIEQSA-N | null | null | CHEMBL1269920 | null | 232,223 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][O] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1 | 1 | USFLEPKOIMSGCK-OAQYLSRUSA-N | null | null | CHEMBL1270240 | null | 232,380 |
[F][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C][#C][C][C][C][Ring1][Ring1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | JZQHTDKITQYMAR-JOCHJYFZSA-N | null | null | CHEMBL1270335 | null | 232,432 |
[F][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C][#C][C][C][C][Ring1][Ring1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | 1 | JWLSQAAJQTZDQT-HSZRJFAPSA-N | null | null | CHEMBL1270432 | null | 232,487 |
[F][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][#C][C][F][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | 1 | JSGHRZJQFUOCAI-OAQYLSRUSA-N | null | null | CHEMBL1270631 | null | 232,591 |
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | USPPVRYTYZVYSL-UHFFFAOYSA-N | null | null | null | Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3ccccc3)cc2c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Rin... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | SNDXBLGCUUUDPP-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=N][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)(C)C)N | 1 | AMYWYRFRJYJRAM-UHFFFAOYSA-N | null | null | CHEMBL1824140 | null | 333,983 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=N][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC1CCCCC1)N | 1 | IMPSJODCGOEHNO-UHFFFAOYSA-N | null | null | CHEMBL1824143 | null | 333,986 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][C][C][C] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(C)C | 1 | FCODAEYPNNQDQH-UHFFFAOYSA-N | 15,950,003 | cid is 15950003,compound_name is 2-Amino-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]imidazol-4-one,cid_paras is 15950003,Molecular_Weight is 406.5,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 406.19173754,Monois... | CHEMBL1824340 | null | 334,048 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCC(C)(C)C | 1 | PKUREZXQXDANPA-UHFFFAOYSA-N | null | null | CHEMBL1824342 | null | 334,050 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][Ring1][C][C][C][C] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(CC)CC | 1 | YZUUNTCUAMHFQT-UHFFFAOYSA-N | null | null | CHEMBL1824343 | null | 334,051 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1 | 1 | APLGTNIWHISFNN-UHFFFAOYSA-N | null | null | CHEMBL1824345 | null | 334,053 |
[O][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C... | O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | GYFMZUJFUIFICF-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)C1CCCO1)CC1(CCC1)O2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branc... | S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C | 1 | RBVUYRDGDPAPKY-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cncc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][Branch1][Branch1][O][C][C][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1 | 1 | VWOLQCVVABTFAB-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1 | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][C][C][Bra... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1 | 1 | HRIOTEGBWIQIPA-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cnn(CC(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(F)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | JETJWGUSWYCCER-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][=Branch1][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Ring1][C][C][C][C][C][=C][C][=C][C][=... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C | 1 | WSZHJFHSCUWOJZ-RLOVBGABSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)CC)cc13)N(C)S(=O)(=O)CC2 | null |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][C][Ring1][Ring1] | FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1 | 1 | PWZLUGHNDYWEDU-QHCPKHFHSA-N | null | null | CHEMBL1270630 | null | 232,590 |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][S][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | CAPHIWIAVKZGOU-UHFFFAOYSA-N | null | null | CHEMBL2349477 | null | 382,576 |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | Clc1cc(cc(Cl)c1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccc(OC)cc1 | 1 | DTEDGQCAFBVFLT-UHFFFAOYSA-N | null | null | CHEMBL1957469 | null | 345,620 |
[O][C][=N][C][=C][Branch2][Ring2][P][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=C][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C] | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C | 1 | WDKYDCHLWJMLIC-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc2c(c1)OCCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Ring2][C][=C][C][=Branch2][Ring1][Branch1][=C][C][N][Branch1][=C][C][=C][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][O][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][=C][C][=C][C][=C][Ring1][... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CC)Cc1ccccc1)C | 1 | OTTLWNIOFJDSBI-XUZZJYLKSA-O | null | null | null | CC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.