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 |
|---|---|---|---|---|---|---|---|---|
[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(OCCC)C1 | 1 | XXIRTBPDSKEUAH-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(O)CCC)C2=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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1]... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C | 1 | OSAYNAICIRJYGY-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][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][#C][C@H1][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C]... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C | 1 | VVGUAFLWFRBLLM-MPSNESSQSA-N | 11,753,622 | cid is 11753622,compound_name is N-[(2S,3R)-4-anilino-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide,cid_paras is 11753622,Molecular_Weight is 546.7,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Cou... | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)CNc4ccccc4)cc31)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][#C][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][Branch1][=B... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C | 1 | WICLUVROROXQTO-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2 | 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@H1][Branch1][#C][C@H1][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC | 1 | VHIKANGIVZQCPI-XTEPFMGCSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][N][Branch2][Branch1][=N][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][... | S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C | 1 | IZGCSYKADOJJHC-UHFFFAOYSA-O | null | null | null | CC(C)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | null |
[O][C][=N][C][=C][Branch2][Ring2][O][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][C] | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)C | 1 | VTQUDYRMABZDOU-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)C)cc21 | 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][=C][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | ZRBJRIFNTXBCRI-UHFFFAOYSA-O | null | null | null | CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O | null |
[S][C][=N][C][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][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... | s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | QQEJGTCLITVFBA-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2cncs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[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][O][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)COC)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 1 | VNRFICGTYGICPO-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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][Branch1][Branch1][O... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1 | 1 | HXZAKSZKAREBFC-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)C1 | null |
[S][C][=C][Branch2][=Branch1][C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][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][Bra... | s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C | 1 | IBQBCHBBSWVJOQ-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2nc(C)cs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][C][O][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][C][C][Branch1... | s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | XLZMPDBDSOQRLV-UHFFFAOYSA-O | null | null | null | CCOCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[O][C][=N][C][=C][Branch2][Ring2][O][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C] | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)(C)C | 1 | PSUGQZDSIJNGJX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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+]CC(Oc2cccnc2)C1 | 1 | MOVPTFOREGYDPM-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3cccnc3)C[NH2+]2)C1=O | null |
[O][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch2][Branch1][Branch2][NH2+1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][C][C][=C][C][Branch1][Branch1][C][Ri... | O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | 1 | DSMMKQOEZAECLV-UHFFFAOYSA-O | null | null | null | CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(-c4ccccn4)c3=O)C(=O)N1)CC1(CCC1)O2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=N][N][Branch2][Branch1][P][C][=C][C][=Branch1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch1][=N][\O][C][C][C][/C][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]... | S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 1 | XBWLJTOPNFHUQX-QGDSFYADSA-O | null | null | null | CCCON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | 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@H1][Branch2][Ring1][S][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Rin... | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1 | 1 | LQKSXPXJHUCHMO-XZWHSSHBSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][O][N][Branch2][Branch1][#C][C][=C][C][=Branch1][S][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=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][... | S(=O)(=O)(N(c1cc(cc(N2CCCC2=O)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C | 1 | OCHDDAGWDCOFQM-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(N2CCCC2=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1]... | S1(=O)(=O)CC(Cc2cc(OCC(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | OKTQFOQHXKETNN-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)F)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch... | S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | YRHFGCZZOFVMRB-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][NH2+1][C][C... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1 | 1 | OZOLBCYZUXLXMZ-UHFFFAOYSA-O | null | null | null | CC1(C)OCc2ccc(C[NH2+]C3CS(=O)(=O)CC(Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)C3O)cc21 | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][=Branch2][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch1][O][C][C][#C][C][N][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#CC)nc2)ccc1F)N | 1 | RULHZYOVKRJKJG-UHFFFAOYSA-N | null | null | null | CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][=Ring1][Branch2][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][C][Ring1][Ring1] | Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)C#CC1CC1 | 1 | SXUHCBCRIQDANC-UHFFFAOYSA-N | null | null | null | Cc1cc(C2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=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)C[NH2+]Cc1cc(OC)ccc1 | 1 | RCAZOLSIRITUKZ-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][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... | s1ccnc1-c1cc(ccc1F)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | XSFWBOOLWAKDFI-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1ccc(F)c(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[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][O][C][C][C][Ring1][Branch1][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)C1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | DZIXUQJNRCUJQW-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)C1CCCO1)CC1(CCC1)O2 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#C][C][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C... | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#CC)c1cc(ncc1)C(F)F | 1 | JHBVXZXFCJIAJZ-UHFFFAOYSA-N | null | null | CHEMBL2177915 | null | 366,657 |
[F][C][=C][C][Branch1][C][F][=C][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][C][C][C][C][C][Ring1][S] | Fc1cc(F)ccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | AAHFBZODUHKGBC-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(F)cc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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][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][C][Ring... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | ZZIYYUNIVIIWAU-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][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... | s1cc(nc1)-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | PRYJXFKQLNPQBU-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2cscn2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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+]CCC(F)(F)F)C | 1 | JBSIWTPPHNMPRR-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2 | 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+]C1CCCCC1)CC | 1 | XBSGWVTXAJRWKB-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(CC)S(=O)(=O)CC2 | null |
[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][N][=Ring1][Branch1][C][Branch1][C][NH3+1]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C | 1 | XWKZFPZEUSXHQE-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(-c2ncc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C]... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1 | 1 | JMAIWRCWOGUIRQ-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)no1 | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][S][C][C][=C][C][Branch1][#C][O][C][Branch1][Ring1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][S][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][B... | S1(=O)CC(Cc2cc(OC(CO)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | KVJZSBQIJYQMHT-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OC(CO)C(F)(F)F)c3)C2O)c1 | null |
[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@@H1][Branch1][Ring1][O][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@@H](OC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | IUSARDYWEPUTPN-NQNZPQBESA-O | null | null | null | COC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[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][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][=C][C][=C][Ring1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | YJXNAXWMNFQFHR-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)c2ccccc21 | 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][Branch1][P][C][O][C][\C][=C][/C][C][N][Branch1][C][C][C][Ring2][Ring1][C][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Bra... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COC\C=C/CCN(C)C2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 1 | JHWZSJJIDCNNBH-VURMDHGXSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[S][Branch2][=Branch1][Branch1][O][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1]... | S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)(=O)=O | 1 | FYARDFZESROLIJ-SSYAZFEXSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)OS(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch1][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][=C][Ri... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CCC)Cc1ccccc1)C | 1 | QKUYWGQZOKYCIF-WIOPSUGQSA-O | null | null | null | CCC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][N][C][=C][C][=Branch2][Ring1][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][Ring1][S][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][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C | 1 | BIFXFADRRVXKMW-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2 | 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(ccc1)C#N)C | 1 | KHMCHMYWEFEWGH-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][F][=C][Ring1][=N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][B... | S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | MJXQUEMDNFSOMU-UHFFFAOYSA-O | null | null | null | CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(C)=O | null |
[O][C][=N][C][=C][Branch2][Ring2][S][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][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=N][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C] | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 1 | KHOYMTLYNVQONU-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][#Branch1][=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][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCCC)N | 1 | CRGYAUNBGVFARQ-UHFFFAOYSA-N | 15,950,006 | cid is 15950006,compound_name is 2-Amino-5-(1-butylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one,cid_paras is 15950006,Molecular_Weight is 389.5,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 389.19640838,Monoisotopic_Mass is 389.... | CHEMBL1824141 | null | 333,984 |
[Cl][C][=C][C][C][C][Branch2][Ring2][=N][N][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][=Branch2][=C][S][C][=Ring1][Branch1][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C | 1 | GZLUSHWHRPZJDJ-UHFFFAOYSA-M | null | null | null | CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ri... | S1(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | JJZNHUUZTYYRMQ-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1 | 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][=Branch1][=C][N][=C... | Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#N | 1 | VAUWUKVZPXCDOH-UHFFFAOYSA-N | null | null | CHEMBL2177302 | null | 366,326 |
[Cl][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][C][C][C][C][C][Ring1][S] | Clc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | DOUDLQBZEIQPDX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(Cl)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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][C][=C][C][=C][N][=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][=Branch1][=Branch... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC | 1 | XMAWGGKFFOLLCJ-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(CC)c2)c2cccnc21 | 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][... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC\C(=N\O)\CC1)c1cc(ccc1)C(C)(C)C | 1 | KAVAGXWLTMJBJP-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 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][N][N][Branch1][C][C][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][C][NH2+1][C][C][... | S(=O)(=O)(N(C)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)C | 1 | LYVMHNNDJFSBDO-CGVDEBMFSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][#Branch2][N][Branch2][Branch1][=C][C][=C][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][Ring1][=N][\O][/C][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][... | S(=O)(=O)(N(c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 1 | MFMXHFAVJGPYPW-MPFRGPAJSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NO)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][#Branch1][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][C][Ring1][Ring1][C][C][=C][C][=C][C][=... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C | 1 | NWYPYVAFLQQNQH-NRWPOFLRSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc31)N(C)S(=O)(=O)CC2 | 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+]C1CCCCC1)C | 1 | MZZUETJXSRAUTC-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)CC2 | 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)COC | 1 | ULGBSRGDBHJMRG-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O | null |
[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@H1][O][C][C][C][Ring1][Branch1][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][Branch... | s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@H]1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | DZIXUQJNRCUJQW-VMYWCARFSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)C1CCCO1)CC1(CCC1)O2 | null |
[O][C][=N][C][=C][Branch2][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][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][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring2][C][C][C][C][Ring1][Ri... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ncccc2)CC12CCC2)CC(C)(C)C | 1 | KSQJUIXMCGQLTA-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2ccccn2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][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][C][C][C][C][C][Ring1]... | s1ccnc1-c1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c(F)cc1 | 1 | GJNXRLZLOPXPDU-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cc(-c2nccs2)ccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[O][C][=N][C][=C][Branch2][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Ring2][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][O][C][=C][N][=Ring1][Branch1][C][C][Ring2][Ring1][P][C][C][C][Ring1][Ring2][C]... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2occn2)CC12CCC2)CC(C)(C)C | 1 | ZSKDOJWDZUSTHX-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2ncco2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[O][C][=N][C][=C][Branch2][Branch1][S][C][=C][Ring1][=Branch1][C][Branch2][Ring2][=C][NH2+1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][C][C][=C][C][Branch1][Branch1][C][Ring2][Ring1][C][=C][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][C][C][C][Ring2][Ri... | O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C | 1 | BLWNAMGVEGTJBM-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | null |
[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][Ring1][O][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][... | s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OC)OC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | WFBCFVCVDDNMLZ-UHFFFAOYSA-O | null | null | null | COC(OC)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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][=Branch1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch1][=N][\O][C][C][=C][/C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | QEBHUOACLHWAEG-KCQOPNMNSA-O | null | null | null | C=CCON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1 | 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][=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][O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Bra... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CCO)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | HYIFLHYYKUNIJV-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(CCO)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][Branch2][=Branch1][O][N][Branch2][Branch1][#C][C][=C][C][=Branch1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][Ring2][=N][/O][C][/C][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][Rin... | S(=O)(=O)(N(c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 1 | QSISXEMQSXRVSL-RNOAKGAPSA-O | null | null | null | CON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)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][=Branch1][P][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH2+1]... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | QLIXSLLHXFBBJS-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(Oc2ccccc2)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][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccc(OC)cc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | DUCYMHLZJLVIHD-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)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][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@H1][Branch1][=N][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Ring1][C][C][C][C][C][=C][C][... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C | 1 | YUZALEJJOXEEJU-FKDJRHAXSA-O | null | null | null | CCC(C)[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C | null |
[F][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][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][Ring1][O][C][C][=C][Ring1][=Branch2] | Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1 | 1 | JIBQVJZSWQNHLX-QHCPKHFHSA-N | null | null | CHEMBL567477 | null | 206,098 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][P][N][Branch1][C][C][C][=C][C][=Branch2][=Branch1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)C[C@@H](C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 1 | YSJJYNYCVZLWDI-MAGOTINQSA-N | null | null | null | CC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C | 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][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(nc(c1)CC)CC | 1 | FWLPFLWMHMGKPS-UHFFFAOYSA-N | null | null | CHEMBL605133 | null | 210,869 |
[Cl][C][=C][C][=C][Branch2][Branch1][=C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][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][... | Clc1ccc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc1 | 1 | FPRUVWLYPRNZSM-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | 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][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | OMAQNCHXLTWMDV-JOCHJYFZSA-N | null | null | CHEMBL1271244 | null | 232,887 |
[F][C][C][#C][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][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | ISEUMJDSFGLAOC-HXUWFJFHSA-N | null | null | CHEMBL1271037 | null | 232,800 |
[F][C][C][C][#C][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][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | ONIZYHRXWWCZPM-OAQYLSRUSA-N | null | null | CHEMBL1271141 | null | 232,845 |
[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] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO | 1 | KMESKSVXSOFRDY-OAQYLSRUSA-N | null | null | CHEMBL1271453 | null | 232,986 |
[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][C][O] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO | 1 | WBFOZABJJNJWHS-HSZRJFAPSA-N | null | null | CHEMBL1269921 | null | 232,224 |
[F][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][C][C][F][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(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | ZPKMNSUSQSIWHS-HXUWFJFHSA-N | null | null | CHEMBL1270029 | null | 232,275 |
[F][C][Branch1][C][F][C][C][O][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][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | QCXKTZFBYUONCU-HXUWFJFHSA-N | null | null | CHEMBL1270435 | null | 232,490 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][Ring1][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@H1][Branch1][C][O][C][NH2+1][C][C][=C][C]... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 | FFIYLUJZYDFEEX-TZFWCWEWSA-O | null | null | null | COCC1CCCN1C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][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] | O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | ZZLASUXQDJCLCY-UHFFFAOYSA-N | null | null | null | Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCOCC3)cc2c1 | 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+]CC(OCc2ccc(F)cc2)C1 | 1 | PYFPQNUDNPPKCN-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccc(F)cc3)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] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC | 1 | IKJXVRPWMOVIMY-UHFFFAOYSA-N | null | null | CHEMBL1824144 | null | 333,987 |
[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] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCCC | 1 | FSNVWNQXKNFHPF-UHFFFAOYSA-N | 15,950,004 | cid is 15950004,compound_name is 2-Amino-5-(1-butylpyrazol-4-yl)-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methylimidazol-4-one,cid_paras is 15950004,Molecular_Weight is 406.5,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 406.19173754,Monoisotopic_Mass... | CHEMBL1824344 | null | 334,052 |
[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][C][=C][N][=C][Ring1][=Branch1][F] | s1cc(cc1C(=O)CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F | 1 | SYHWIMVHWVXBDN-UHFFFAOYSA-N | null | null | CHEMBL1824360 | null | 334,068 |
[O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#C][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | O1c2c(cc(cc2)-c2cc(cnc2)C#CC)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 | VHEAOFTYJBIZJK-UHFFFAOYSA-N | null | null | CHEMBL2349506 | null | 382,605 |
[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][Branch2][NH2+1][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C]... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]C(C)c2cc(ccc2)C(C)(C)C)C1 | 1 | JZTFFTMPOGLVCG-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]C(C)c3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(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][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2F)C(C)(C)C)C1 | 1 | PZJIORSTWTVMPM-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccc3F)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][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][C][C]... | Fc1ccc(cc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | MYTVXNHBRORZBI-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(F)c(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][C][N][Branch2][Branch1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=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][C][=C][C][Branch1][C][... | S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 1 | BIJXPMYPYGZKDW-CONSDPRKSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(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)c1ccccc1 | 1 | SUHUZGDMCOOSBZ-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)c2ccccc2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch1][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@H1][Branch1][C][O][C][NH2+1][C][C][#C][C][C][=C][C][=C][C][=C][Ring... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C | 1 | BQPQSYLPPXUPAF-NRWPOFLRSA-O | null | null | null | C#CC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C | 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)c1ccc(OC)cc1)C | 1 | WZNIQJLAQZGRNG-UHFFFAOYSA-O | null | null | null | COc1ccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1 | null |
[Cl][C][=C][C][Branch2][Branch1][=C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][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... | Clc1cc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc(Cl)c1 | 1 | ZDEXTHTTXHQRPJ-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[Cl][C][=C][C][=C][N][=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] | Clc1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N | 1 | KJTIMMBPKQWGQS-UHFFFAOYSA-N | null | null | null | CC(Cc1cc2cc(-c3ncccc3Cl)ccc2nc1N)C(=O)NCCC(C)(C)C | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][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][C][C][C][Ring1][Ring1][C][Ring1][=N][=O][C][C][C][=C][C][=C... | O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)CCc1ccccc1)Cc1ccccc1 | 1 | KREMIYDYDZKRGO-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C(CCc2ccccc2)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch... | S1(=O)(=O)CC(Cc2cc(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | SFTUXQRUOWDWQS-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4CCC4)c3)C2O)c1 | null |
[F][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][C][#C][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][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][C][C][C][C][C][Ring1][... | Fc1c(cccc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | DGWCRGXULLAKNL-UHFFFAOYSA-O | null | null | null | C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][N][C][=Branch1][C][=O][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][C][C][Branch1][C][C]... | s1ccnc1-c1cc(ccc1)CC(NC(=O)CC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | MRNBFGIRQWINAX-UHFFFAOYSA-O | null | null | null | CCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
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