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][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH2+1][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C1[NH2+]Cc2c(C1)cccc2 | 0 | OAYGVALPPHEIOB-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][#Branch2][C][Branch2][Ring1][S][C][C][Branch2][Ring1][#Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch2][NH1][N][=C][Ring1][Branch1][C][C][C][=C][Ring1][O][C][C][N][Ring2][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][... | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]nc3CC)cc2)C)CN1C)c1cc(F)ccc1 | 0 | FUWIMDVZJVRXTN-UHFFFAOYSA-O | null | null | null | CCc1n[nH]c2ccc(C[NH+]3CCC4(CC3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][Branch1][O][C][C][C][C][=C][Ring1][#Branch2] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCC)cc1 | 0 | NWHRLRATRMUBMO-UHFFFAOYSA-N | 11,676,068 | cid is 11676068,compound_name is 6-((2-(2-chlorophenyl)-5-(4-propoxyphenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11676068,Molecular_Weight is 417.9,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 7,Exact_Mass is 417.1607901,Monoisotopic_Mass is 417.16... | CHEMBL1089788 | null | 217,930 |
[Cl][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][F] | Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F | 0 | HPIQWCZVOWLGJL-UHFFFAOYSA-N | null | null | CHEMBL2177329 | null | 366,354 |
[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][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccccc1 | 0 | GOFHXNZNUWXPRS-UHFFFAOYSA-N | null | null | CHEMBL2177320 | null | 366,345 |
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(NC1CC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 | WMHJMUMMYDAGHE-UHFFFAOYSA-N | 11,567,707 | cid is 11567707,compound_name is 4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)-N-cyclopropylbenzamide,cid_paras is 11567707,Molecular_Weight is 408.5,XLogP3 is 4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 408.19501140,Monoisotopic_Mass is 408.1... | CHEMBL1093120 | null | 218,016 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][C][O][C][=C][Ring1][=Branch2][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][Ring2][Ring1][=C] | S1(=O)(=O)CC(Cc2cc(CO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | GDDUFVNKGWWPLA-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CO)c3)C2O)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][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][Branch1][Ring2][C][R... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C1[NH2+]Cc2c(C1)cccc2 | 0 | FYMFLFJIGGNMRC-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c2cccnc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][C][=C][C][Branch1][C][F][=C][C][=C... | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OCC)c(O)cc2)C)CN1C)c1cc(F)ccc1 | 0 | DEFLCPSFZIHYEF-UHFFFAOYSA-O | null | null | null | CCOc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ncccc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC(F)F)cc1 | 0 | ZRSKBWQUUIETSK-UHFFFAOYSA-N | null | null | null | NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1 | null |
[O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(Cc2ccccc2)C(=NC1(C1CCCCC1)c1ccccc1)N | 0 | AZYGPVIFZHZTAH-UHFFFAOYSA-N | null | null | CHEMBL585215 | null | 206,585 |
[F][C][C][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][=C][C][=C][Ring1][=Branch1] | FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | 0 | WKKSAUFKGYEBTL-SFHVURJKSA-N | null | null | CHEMBL1269918 | null | 232,221 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch1][C][Branch1][C][O][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C | 0 | GVKYDQWBJNYKLF-UHFFFAOYSA-N | null | null | null | CNC(=O)c1cc(C(=O)NC(COCc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C | 0 | AJLMEBVBHHQLGT-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cc[nH]n2)C(=O)[O-])=N1 | null |
[N][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccccc1 | 0 | TVFLMALGICYVSV-UHFFFAOYSA-N | null | null | CHEMBL2180022 | null | 367,689 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][S][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch2][Ring1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=NC(C1)(CCc1cc(ccc1)-c1ccccc1)C)N | 0 | CWIATWAMZSVNNY-UHFFFAOYSA-N | 11,638,363 | cid is 11638363,compound_name is 2-amino-6-(2-biphenyl-3-yl-ethyl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one,cid_paras is 11638363,Molecular_Weight is 321.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 4,Exact_Mass is 321.184112366,Monoisotopic_Mass is 321.184... | CHEMBL239640 | null | 150,228 |
[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][#C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)C)c1cc(ccc1)C(C)(C)C | 0 | PMWAUAFQTSGIKR-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1 | null |
[O][C][Branch2][Ring2][=N][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch... | OC(C(NC(=O)c1cc(N(C(=O)C)c2ccccc2)ccc1)Cc1ccccc1)C[NH2+]C(C(=O)NC1CCCCC1)C | 0 | ILNUAJPKWXVLNB-UHFFFAOYSA-O | null | null | null | CC(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=N] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOCC2=O)ccc1 | 0 | HKSCWIPGCWNQID-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOCC3=O)c2)CCCCC1 | 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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOC2=O)ccc1 | 0 | YXVNISVSDYADOS-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOC3=O)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)(C)C | 0 | GUUXSDASFBPWFQ-FCHUYYIVSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cccc(C(C)(C)C)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=... | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)(F)F)=C | 0 | PMWZKFRZXLTHEJ-FCHUYYIVSA-O | null | null | null | C=C(c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#C][N][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=C][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC(C)C)ccc1)C | 0 | CYNJHNQWUQFBEA-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | null |
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][C][Branch2][Ring1][=Branch1][C][C][=C][Ring1][=Branch2][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Branch1][C][C][C] | O1CC2(N=C1N)CC(Cc1c2cc(cc1)-c1cncnc1)(C)C | 0 | INXKKZAEXZKHNZ-UHFFFAOYSA-N | null | null | CHEMBL2349466 | null | 382,565 |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][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][C][C][Ring1][=Branch1] | O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | 0 | DMXXMELVGMWDME-UHFFFAOYSA-N | null | null | CHEMBL594896 | null | 207,000 |
[F][C][=C][Branch1][#C][C][=C][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][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1c(cccc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 0 | GYXAUJZSDKKZRQ-UHFFFAOYSA-N | null | null | CHEMBL566404 | null | 206,112 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][... | S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 | KWOISCWHVUWIQV-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(COCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[F][C][Branch1][C][F][Branch1][C][F][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][#C][N][=C][Branch1][C][N][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C] | FC(F)(F)c1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)CN(C)C1=O)C | 0 | SLPXAQFTHUFTML-UHFFFAOYSA-N | null | null | CHEMBL1923295 | null | 339,929 |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch1][#C][C][=C][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][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)(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1 | 0 | VBXIQPLJRJDWHB-UHFFFAOYSA-N | null | null | CHEMBL2177910 | null | 366,652 |
[O][=C][N][Branch1][#Branch1][C][C][C][C][C][C][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][O][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(CCCCCC)C(=NC1(C1CCCCC1)c1ccccc1)N | 0 | ASRKRRQDKDMWOY-UHFFFAOYSA-N | null | null | CHEMBL593979 | null | 207,002 |
[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][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ccc(cc1-c1cncnc1)[C@@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 0 | RNJTYVPMRSKRKE-FQEVSTJZSA-N | 11,539,562 | cid is 11539562,compound_name is (5r)-2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4h-imidazol-4-one,cid_paras is 11539562,Molecular_Weight is 445.4,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 4... | CHEMBL566632 | null | 206,100 |
[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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCNC2=O)ccc1 | 0 | FKHMBXUPOKQOFP-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCNC3=O)c2)CCCCC1 | null |
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][NH2+1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O] | Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(OC(C)C)ccc2)C1O | 0 | JCBBGNMACVVSAK-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1 | null |
[N][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCCCC1 | 0 | LQZWYEXWILDROH-UHFFFAOYSA-N | null | null | CHEMBL2180034 | null | 367,701 |
[F][C][Branch1][C][F][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][=C][C][=C][Ring1][=Branch1] | FC(F)(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | 0 | TVFYWSHHVQUWML-INIZCTEOSA-N | null | null | CHEMBL1271451 | null | 232,984 |
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][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][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C] | FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC | 0 | UZPWRQOCXKHIDG-UHFFFAOYSA-O | null | null | null | CCCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)[NH+]=C(N)N3CCCN=C32)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][NH1][N][=C][Ring1][Branch1][C][=C][Ring1][=Branch2][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][Ring2][Ring1][#C] | S1(=O)(=O)CC(Cc2cc3c([nH]nc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | BEVHHCFYKZXXNE-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ncc4c3)C2O)c1 | null |
[F][C][Branch1][C][F][C][=C][Branch1][P][C][=C][Branch1][Branch1][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][Ring2][Ring1][Branch2][Branch1][C][C][C] | FC1(F)c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | VCWNHNVDZQGTBB-UHFFFAOYSA-N | null | null | CHEMBL2349482 | null | 382,581 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][S][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Br... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | LSTHODNAKCJZGR-UHFFFAOYSA-N | null | null | null | COC(CNc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][Ring1][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | YDMGIZFKZZHPBQ-UHFFFAOYSA-N | null | null | null | COC(CNc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][=Branch1][#C][C][=C][N][Branch2][=Branch1][Ring2][C][=C][Branch2][Branch1][=N][C][Ring1][Branch1][=C][Branch1][Branch1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][=C][C][=C][Branc... | S1(=O)(=O)N(c2c3n(cc(c3c(cc2)C(=O)NC(C(O)CC(OC)COCc2ccc(OC)cc2)COc2cc(F)cc(F)c2)CC)CC1)C | 0 | DVDWJHOETXTLAZ-UHFFFAOYSA-N | null | null | null | CCc1cn2c3c(ccc(C(=O)NC(COc4cc(F)cc(F)c4)C(O)CC(COCc4ccc(OC)cc4)OC)c13)N(C)S(=O)(=O)CC2 | 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][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][C][=C][Ring1][#C][C][C][=C][C][=C][C]... | O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CC)CC)cccc2)Cc1ccccc1 | 0 | PVHHUSIWNLENQQ-UHFFFAOYSA-O | null | null | null | CCN(CC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][S][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][... | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ncccn1)c1cc(F)ccc1 | 0 | CPNYKYVZIZDRFM-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1 | null |
[O][Branch1][C][C][C][=C][Branch2][Ring2][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C] | O(C)c1c(cc(cc1C)[C@@]1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1)C | 0 | PZSMDBYYYKPYFV-HSZRJFAPSA-N | null | null | CHEMBL2180029 | null | 367,696 |
[Cl][C][=C][C][Branch1][C][F][=C][Branch1][Branch1][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1] | Clc1cc(F)c(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 | MZAQHZZELBJHGJ-UHFFFAOYSA-N | null | null | CHEMBL2177330 | null | 366,355 |
[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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=C][N][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1oc(cn1)C(C)(C)C | 0 | GRQMATBKELVAAS-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CCCCC1 | 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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2ccnc2)ccc1 | 0 | AGZWJSVSGAGFQV-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3ccnc3)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][C][Branch1][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][C][C][Branch1][C][O][C][NH2+1][C][C][=C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]Cc2c(C1)cccc2 | 0 | YBPZORZQECJLAQ-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O | null |
[Cl][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][NH1+1][C][C][C][Branch2][Ring1][=N][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C] | Clc1cc(ccc1O)C[NH+]1CCC2(N(S(=O)(=O)N(C2)C)c2cc(F)ccc2)CC1C | 0 | OPALZHQMUWJZMW-UHFFFAOYSA-O | null | null | null | CC1CC2(CC[NH+]1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1 | null |
[S][C][=Branch1][#C][=C][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] | s1c(ccc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1 | 0 | CZKXEGXIEYHWJE-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(CC(C)(C)C)s2)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][Ring2][Ring1][N] | S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | JAWVPFIYGLWMSP-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][=Branch1][O][C][C][C][C][C][=C][Ring1][O] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC)cc1 | 0 | HPSRCEODDNJXQV-UHFFFAOYSA-N | 11,647,679 | cid is 11647679,compound_name is 6-((2-(4-butoxyphenyl)-5-(2-chlorophenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11647679,Molecular_Weight is 432.0,XLogP3 is 6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 8,Exact_Mass is 431.1764402,Monoisotopic_Mass is 431.17644... | CHEMBL1090119 | null | 217,931 |
[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][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C] | O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cc(ccc1)C | 0 | NWMFBKUHCMUGKM-UHFFFAOYSA-N | null | null | CHEMBL2177322 | null | 366,347 |
[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][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCCC1 | 0 | OPNYLVKDDWJTDR-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCO3)c2)CC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C@@][Branch1][=Branch1][C][C@H1][Ring1][Ring1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][F][F][Branch1... | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@@]1(C[C@H]1C)c1cc(ccc1)C(C(F)F)(C)C | 0 | QGKXETIHOAJKQD-LUQKAGKMSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C(F)F)c2)CC1C | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C] | Clc1ccccc1-c1cc(ccc1)C[NH+]1CCC2(N(S(=O)(=O)NC2)c2cc(F)ccc2)CC1C | 0 | ZNJPYGAZHWKTMZ-UHFFFAOYSA-O | null | null | null | CC1CC2(CC[NH+]1Cc1cccc(-c3ccccc3Cl)c1)CNS(=O)(=O)N2c1cccc(F)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][#Branch2][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][C][C][=C][C][Branch1][C][F][=C]... | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1CC)c1cc(F)ccc1 | 0 | WNTZNMGYVTUUFE-UHFFFAOYSA-O | null | null | null | CCN1CC2(CC[NH+](Cc3cccc(OC(C)C)c3)C(C)C2)N(c2cccc(F)c2)S1(=O)=O | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][#C][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][O][C][=C][N][=Ring1][Branch1][C][=C][... | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1occn1)c1cc(F)ccc1 | 0 | XZOORKHGEHGJDG-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1 | null |
[O][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][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)-c2ccccc2OC)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | QWZYNEXSMYMWHV-UHFFFAOYSA-N | null | null | CHEMBL2349615 | null | 382,672 |
[Cl][C][=C][C][=Branch2][Ring1][Ring1][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2] | Clc1cc(cc(Cl)c1NC(=O)C(C)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1 | 0 | UYXNDJUZUTYNLG-UHFFFAOYSA-O | null | null | null | CC(C)C(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl | null |
[S][C][=C][Branch2][Ring2][#C][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][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2][C][C] | s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC | 0 | FCURJCJIDCTWIK-UHFFFAOYSA-O | null | null | null | CCc1csc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | null |
[O][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(NC(C)C)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 | JNLDTSJNIMEHPC-UHFFFAOYSA-N | 11,517,146 | cid is 11517146,compound_name is 4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)-N-isopropylbenzamide,cid_paras is 11517146,Molecular_Weight is 410.5,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 410.21066147,Monoisotopic_Mass is 410.2... | CHEMBL1092228 | null | 218,015 |
[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][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C] | O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccc(cc1)C | 0 | XJPGCXFUFOVMHC-UHFFFAOYSA-N | null | null | CHEMBL2177323 | null | 366,348 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=C][N][Branch1][C][C][C][=N][C][Branch1][N][N][Branch1][Branch2][C][C][C][C][Ring1][Ring1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][=N][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][=C][C][=C][Branch... | S(=O)(=O)(N(C)c1nc(N(CC2CC2C)C)cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C | 0 | RXINPIWPWMGNDV-UHFFFAOYSA-N | null | null | null | COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)CC3CC3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][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][Ring2][Ring1][N] | S1(=O)(=O)CC(Cc2ccc(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | YJFRNEHCLIEELY-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)cc3)C2O)c1 | 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][N][=C][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][C][NH3+1][Br... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1onc(n1)C([NH3+])(Cc1ccccc1)C)C | 0 | VUPFGNXZZQQIIN-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(-c2nc(C(C)([NH3+])Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Branch1][Branch1][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(CCCCC1)c1nn(cc1)C(C)(C)C | 0 | LXCXUXXDBGEDFP-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(C(C)(C)C)n2)CCCCC1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][Branch2][N][=C][Branch2][Ring1][#Branch2][N][C][Branch1][P][C][C][=C][S][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3cscc3-c3ccncc3)C(=O)[O-])c2cc1)(C)C | 0 | SVIKQLFUAYPCLK-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ccncc2)C(=O)[O-])=N1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=C][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][C][C][Ring1][Ring1][C][O][C][=C][C][Branch1][C][F][=C... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC1CC1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | YEGCOOWNYOLWNB-UHFFFAOYSA-N | null | null | null | COC(COCC1CC1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=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][Branch1][C][C][Ring1][Ring1][C][=C][C][Branch1][=C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Branch1][C][Ring1][#Branch1][=C][C][=C][Ring1][=N] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(CC3)C2)ccc1 | 0 | HBESBLSFMMMSSP-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CCC3C4)c2)CC1 | 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][Branch2][Ring2][S][C][=C][C][Branch2][Ring2][Ring2][C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][C][Branch1][=Branch1][C][Branch1][C][... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)CCCOC)C | 0 | FUEBVLZNNDKTAY-UHFFFAOYSA-N | null | null | null | COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=C][C][C][Ring1][=Branch1][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][Branch1][C][C][C][C][=C][Ring1][P] | Fc1ncccc1-c1cc2c(CC(CC23N=C(OC3)N)(C)C)cc1 | 0 | CWDVWPCLVARJIH-UHFFFAOYSA-N | null | null | CHEMBL2349465 | null | 382,564 |
[Cl][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring2][Ring1][O] | Clc1cc(-c2cc(ccc2)C2(N=C(OC2)N)c2ccc(OC)cc2)c(F)cc1 | 0 | UUWQNWDGYVGXQT-UHFFFAOYSA-N | null | null | CHEMBL2177310 | null | 366,334 |
[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)[C@@]1(N=C(N)N(C)C1=O)c1cn(nc1)CC | 0 | IKJXVRPWMOVIMY-HXUWFJFHSA-N | null | null | CHEMBL1824335 | null | 334,043 |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=C][C][C][Ring1][=Branch1][N][=C][Branch1][Branch1][S][C][Ring1][Branch1][N][Branch1][C][C][C][C][=C][Ring1][P] | Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(SC3)N)(C)C)cc1 | 0 | GXHBPHNVZKIEND-UHFFFAOYSA-N | null | null | CHEMBL2349488 | null | 382,587 |
[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][C][Branch1][Ring1][O][C][C][O][C][C][Branch1][C... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CC(OC)COC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | KYMQDOPUMYXEES-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(CC(COC)OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[S][C][C][Branch1][=Branch2][N][=C][Branch1][C][N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | S1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1 | 0 | KTKIYDOZUNZLBC-UHFFFAOYSA-N | null | null | CHEMBL2380448 | null | 384,795 |
[S][C][C][C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | S1CCC(N=C1N)(C)c1cc(ccc1)-c1cc(OC)ccc1 | 0 | XMHWIBGIDNZGAB-UHFFFAOYSA-N | null | null | CHEMBL2380449 | null | 384,796 |
[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1] | Clc1ccc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 | DXRYFIGXKYTLSD-UHFFFAOYSA-N | null | null | CHEMBL2177326 | null | 366,351 |
[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][#Branch2][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(OC1)N)C | 0 | ZMKAMDGWIKQUEJ-UHFFFAOYSA-N | null | null | null | CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][=C][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ri... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC=C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | HFPGTVLJKUWCHH-UHFFFAOYSA-N | null | null | null | C=CCOCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC | 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][N][=C][Branch1][Branch1][O][N][=Ring1][Branch1][C][Branch1][C][NH3+1][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc(on1)C([NH3+])(Cc1ccccc1)C)C | 0 | IFSSCWNNZXMEGN-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(-c2noc(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | Clc1cc(ccc1)-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1 | 0 | METABQXTPBWILS-UHFFFAOYSA-N | null | null | CHEMBL2177311 | null | 366,335 |
[O][=C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][Ring2][Ring1][Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][=N] | O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CC1CCCCC1)=N | 0 | MHTSJVOUZBIRNW-UHFFFAOYSA-N | null | null | CHEMBL571249 | null | 202,909 |
[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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC(C)(C)C | 0 | KKVGRVMFGDXUFX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CCCCC1 | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][P][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][Ring2][=N][Ring1][Branch2][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)C1(N=C(C(C)C)C(=N1)N)c1cc(ccc1)-c1cncnc1 | 0 | SFBOKXSMKXLXQE-UHFFFAOYSA-N | null | null | CHEMBL2180021 | null | 367,688 |
[Cl][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1] | Clc1cnccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 | MHDKYTBPSDCHMH-UHFFFAOYSA-N | null | null | null | COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3Cl)ccc1O2 | null |
[S][C][=C][N][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][#Branch1][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch2][C... | s1ccnc1N1S(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)C1)c1cc(F)ccc1 | 0 | HZDBHXACFJDRIT-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1 | null |
[Cl][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][=C][C][=C][Ring1][=Branch1] | Clc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | 0 | UKYITZHCXATSAD-UHFFFAOYSA-N | null | null | CHEMBL566007 | null | 206,123 |
[O][=C][Branch1][Ring2][N][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(NCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1 | 0 | NUIFIDDTXFLIIH-UHFFFAOYSA-N | 11,710,986 | cid is 11710986,compound_name is 4-(1-((6-aminopyridin-2-yl)methyl)-5-phenyl-1H-pyrrol-2-yl)-N-ethylbenzamide,cid_paras is 11710986,Molecular_Weight is 396.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 6,Exact_Mass is 396.19501140,Monoisotopic_Mass is 396.19501... | CHEMBL1090145 | null | 217,965 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][Branch1][Branch1][O][C][C][C][=C][C][=C][Ring1][#Branch2][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][Ring2][Ring1][#C] | S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | GNBXYKBHOVNHLC-UHFFFAOYSA-O | null | null | null | CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][=N][C][Branch2][Ring1][#C][C][C][Branch2][Ring1][=Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][Branch1][C][C][C][C][=C][C][Branch1][... | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C(C)C)c1cc(F)ccc1 | 0 | LKFLONPUNYWUSP-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1 | null |
[O][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C... | O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C | 0 | QOCDRKDIKYEXFE-QDXQZTBOSA-N | null | null | CHEMBL1099361 | null | 220,247 |
[O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] | O1c2c(cc(cc2)-c2ncccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | DCRSZXJBBQEETJ-UHFFFAOYSA-N | null | null | CHEMBL2349502 | null | 382,601 |
[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][#Branch1][C][C][O][C][Ring1][Branch1][C][=C][C][Branch1][Branch2][N][N][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOC1)c1cc(-n2nccc2)ccc1 | 0 | UETRWAZKCGRCEM-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOC1 | 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][Branch1][C][C][Ring1][Ring1][C][=C][C][Branch1][=C][N][C][C][C][Branch1][Branch1][O][C][Ring1][Branch1][C][Ring1][#Branch1][=C][C][=C][Ring1][=N] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(OC3)C2)ccc1 | 0 | VVZYJILCHBDRDY-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CC3CO4)c2)CC1 | 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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ncnc(c1)C(C)(C)C | 0 | VVWGMEIQTOBDML-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ncn2)CCCCC1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][Branch1][N][=C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3cscc3C3CC3)C(=O)[O-])c2cc1)(C)C | 0 | OZBUXWOUSGHJPH-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2C2CC2)C(=O)[O-])=N1 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OC)cc1 | 0 | YCLYXZNWHAWIQN-UHFFFAOYSA-N | 11,574,638 | cid is 11574638,compound_name is 6-((2-(2-chlorophenyl)-5-(4-methoxyphenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11574638,Molecular_Weight is 389.9,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 389.1294900,Monoisotopic_Mass is 389.12... | CHEMBL1093152 | null | 217,904 |
[Cl][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][C][=C][Ring1][=Branch1] | Clc1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | 0 | QWEOCJPATDOXQJ-UHFFFAOYSA-N | null | null | CHEMBL578410 | null | 206,121 |
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