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 |
|---|---|---|---|---|---|---|---|---|
[Cl][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch2] | Clc1cc(-c2cc3c(OC(CC34N=C(N)N(C)C4=O)(C)C)cc2)c(F)cc1 | 1 | OUCIAEQJBJEZJE-UHFFFAOYSA-N | null | null | CHEMBL2349491 | null | 382,590 |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][#Branch1][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][Branch1][C][F][F][=C][C][=C][Ring1][P][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N | 1 | ZGKZXHJOPQGOHJ-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][F] | Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cc(F)cc2F)c1cc(ncc1)C(F)F | 1 | DDTQSKNBGXPOMX-UHFFFAOYSA-N | null | null | null | NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cc(F)cc(F)c21 | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][N][=C][Branch1][P][N][C][Ring1][Branch1][=N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][N][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2] | Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1 | 1 | YGQLOGGNUHAJMB-UHFFFAOYSA-N | null | null | CHEMBL1957478 | null | 345,629 |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][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][=C][... | S1(=O)(=O)N(CCCC1)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 | 1 | MLQVWTFEORRPFZ-IDMORGKVSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NO)cc(N3CCCCS3(=O)=O)c2)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][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)CO)c1cc(ccc1)C(C)(C)C | 1 | UITAFDSBPXSWKK-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(CO)CC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][C][Branch1][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C]... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | RZGMTOUZICFOSQ-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O | null |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Clc1cc(cc(F)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | YBGCQCRROHLRHP-UHFFFAOYSA-N | null | null | CHEMBL2349490 | null | 382,589 |
[Cl][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][Branch1][O][N][=C][Branch1][=Branch1][O][C][C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][Ring1][#C] | Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1 | 1 | CDNCNEWZGVRQRT-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1 | 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][F][C][C][=C][C][=C][C][=C][Ring1... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C | 1 | MRGNUQIOLFDABG-MQNHUJCZSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CCF)cc31)N(C)S(=O)(=O)CC2 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][N][Branch1][=N][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][#C][C... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1 | 1 | LETZXDGOOFGVHV-UHFFFAOYSA-O | null | null | null | CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][N][=C... | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(cnc1)C#N | 1 | YNNNGZRXTAOFAM-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1 | null |
[O][C][=C][C][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] | o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | 1 | CZSNUKITORTJBZ-UHFFFAOYSA-N | null | null | CHEMBL590830 | null | 206,950 |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][Branch2][=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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | WKDSDPYPMAYPSN-UHFFFAOYSA-N | 11,532,248 | cid is 11532248,compound_name is 2-amino-4-(4-methoxy-3-(trifluoromethyl)phenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11532248,Molecular_Weight is 440.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 4,Exact_Mass is 440.14601035,M... | CHEMBL585289 | null | 206,116 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=Branch1][=N][C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=N][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cc(ccc1)C#N)c1ccncc1)N | 1 | MADLMWLQBKXXTR-UHFFFAOYSA-N | 15,951,487 | cid is 15951487,compound_name is 3-[3-(2-Amino-1-methyl-5-oxo-4-pyridin-4-ylimidazol-4-yl)phenyl]benzonitrile,cid_paras is 15951487,Molecular_Weight is 367.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 367.14331018,Monoisotopic_Mass is 367.14331... | CHEMBL1092475 | null | 216,922 |
[F][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][F][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][=N][C][=C][Ring1][=Branch1] | Fc1c(cccc1F)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 1 | GIDCLQLMYYYDAO-UHFFFAOYSA-N | null | null | CHEMBL1092786 | null | 216,940 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][O][C][=Branch1][Branch1][=C][C][=Ring1][P][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] | Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 1 | BWTCKKGQSUGPNA-UHFFFAOYSA-N | 11,642,048 | cid is 11642048,compound_name is 2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol,cid_paras is 11642048,Molecular_Weight is 514.0,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 7,Rotatable_Bond_Count is 9,Exact_Mass is 513.1567... | CHEMBL1090542 | null | 217,673 |
[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] | FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | LMLIBMAHTWKELB-XGLIRFAXSA-N | null | null | CHEMBL1270337 | null | 232,434 |
[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][O] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO | 1 | AVTLPQHFOWVUGZ-XRRIUQSZSA-N | null | null | CHEMBL1270832 | null | 232,697 |
[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] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC | 1 | AIUNZLDXXBFOSW-OAQYLSRUSA-N | null | null | CHEMBL1270935 | null | 232,751 |
[F][C][C][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] | FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | GABMJOBOOPAAAJ-HSZRJFAPSA-N | null | null | CHEMBL1271142 | null | 232,846 |
[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][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][Branch1][C][O][C][C][C][C][Ring1][#Branch2][=O][C][C][Branch1][C][O][C][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1 | 1 | ZETIFIIPHSQINF-UHFFFAOYSA-O | null | null | null | CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C] | Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC | 1 | QFKPRVADZPYBNW-UHFFFAOYSA-N | 11,990,755 | cid is 11990755,compound_name is 2-Amino-5-(1-ethylpyrazol-4-yl)-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methylimidazol-4-one,cid_paras is 11990755,Molecular_Weight is 379.4,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 379.15568639,Monoisotopic_Mas... | CHEMBL1824135 | null | 333,978 |
[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][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][Branch1][C][C][C] | Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C | 1 | HNEPKJNWZLGKMM-UHFFFAOYSA-N | null | null | CHEMBL1824339 | null | 334,047 |
[S][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][N][=C][Ring1][=Branch1][F] | s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1F | 1 | VCKGJRZFNMIOEB-UHFFFAOYSA-N | null | null | CHEMBL1824355 | null | 334,063 |
[S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][Ring1][Branch2] | s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1 | 1 | PDTDVARFGYKUMS-UHFFFAOYSA-N | null | null | CHEMBL1824358 | null | 334,066 |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][P][N][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][Ring1][Branch2][C][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C(=O)N(C2)C)C)c(F)cc1 | 1 | IBPGEEKFYIPLRV-UHFFFAOYSA-N | null | null | CHEMBL1923297 | null | 339,932 |
[F][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][C][#C][C][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ccc(cc1C#CC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | NDAQOTDOXUWRAJ-HXUWFJFHSA-N | null | null | CHEMBL1270936 | null | 232,752 |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][#Branch2][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1... | Fc1c2c(ccc1)C(N=C2N)(c1cc(C#N)c(OC)c(c1)C)c1cc(ccc1)-c1cncnc1 | 1 | YFSROEJZFCNGBG-UHFFFAOYSA-N | null | null | CHEMBL2177918 | null | 366,660 |
[O][C][C][C][C][O][C][=N][C][=Branch2][Branch1][C][=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][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C] | O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 1 | TVDHOONBSNHWKJ-UHFFFAOYSA-O | null | null | null | Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][P][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)C(F)F)cc2)ccc1F)N | 1 | XKQTUWDTNXABGS-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(OC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch2][Branch1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C]... | S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C | 1 | SUBPLMSAMVHRTE-BSOCVHOGSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N3CCCCS3(=O)=O)c2)c1 | 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@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][Br... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C)C | 1 | AOHCVFKYUINLAB-LUQZODMFSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N(C)S(C)(=O)=O)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Branch1][O][C][C][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][C][C][C][C][Rin... | S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | CZVMWVSTYZAQPV-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCCF)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=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][C][... | S1(=O)(=O)CC(Cc2cc(OC(C)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | MJSZIFUBLNLANV-UHFFFAOYSA-O | null | null | null | CC(C)Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | null |
[F][C][=C][C][=Branch1][=C][=C][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... | Fc1cc(ccc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | NOEBJLGZGKXWLU-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(C(F)(F)F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=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] | s1cc(cc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 1 | MMERFYVNJACFER-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccsc3)c2)CCCCC1 | 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+]Cc2cc(OC(F)(F)F)ccc2)C1 | 1 | OCEZDSXYNMWVGV-UHFFFAOYSA-O | null | null | null | Nc1c(F)cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc1OC(C(F)(F)F)C(F)(F)F | null |
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][#N] | Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)C#N | 1 | QNSBKNRQYCQXMO-UHFFFAOYSA-O | null | null | null | CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C]... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | CXEUFTZWBNRMFG-UHFFFAOYSA-O | null | null | null | CCCCN(CCCC)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][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][Branch1][O][C][C][C][=C][Branch1][C][N][C][=C][Ring1][O][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][P] | S1(=O)(=O)CC(Cc2cc(OCCC)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | UREAOAWEVOXGBP-UHFFFAOYSA-O | null | null | null | CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)ccc1N | null |
[Cl][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][Branch1][O][N][=C][Branch1][C][N][C][O][C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][Ring1][#C] | Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1 | 1 | OKFGZBROUWWARI-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1 | null |
[F][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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][C][C][C][Ring2][Ring1][Branch2] | Fc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 1 | LLVCNLGAWVMGGI-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1 | 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][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][Branch1][C][O][C][NH2+1][C][C][=C][C... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | PZJBTJGORPCYGH-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][Branch1][N][N][=C][Branch1][C][N][C][C][O][C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][Ring1][S] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)CCOC2)C)c(F)cc1 | 1 | WOZIINQXNVZSGZ-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(N)=N1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][O][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C | 1 | SEFLYBDZBZOYDE-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(=O)NC1 | 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][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)C | 1 | GKNIBSUYTAOBBL-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)C)c2)CCCCC1 | null |
[O][C][=N][C][=C][Branch2][Ring2][P][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#C][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)Cc2ccc(cc2)C#C)CC12CCC2)CC(C)(C)C | 1 | FUDKQBKYDLVSHY-UHFFFAOYSA-O | null | null | null | C#Cc1ccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1 | null |
[S][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N][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] | S1c2c(cc(cc2)-c2cc(ccc2)C#N)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 | BHAHIONIGQVZOZ-UHFFFAOYSA-N | null | null | CHEMBL2349474 | null | 382,573 |
[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][C][C] | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CC)C | 1 | MBEIKKKHBAEUDD-UHFFFAOYSA-O | null | null | null | CC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][=C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)=C)c1cc(ccc1)C(C)(C)C | 1 | KNYMCYLRHALMAT-UHFFFAOYSA-O | null | null | null | C=C1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | null |
[S][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][#Branch1][Branch1][C][C][C] | S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 | IZLPDQBUWJIUNQ-UHFFFAOYSA-N | null | null | CHEMBL2349479 | null | 382,578 |
[F][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][... | Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | GRVRRYKKHIRERQ-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][O][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C)c1cc(ccc1)C(C)(C)C | 1 | MWWAYKTUPXSPIX-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(C)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Ring1][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@H1][Branch1][C][O][C][NH2+1][C][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1]... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C | 1 | KDQRIUPZQXCNKH-SYIFMXBLSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CCF)cc13)N(C)S(=O)(=O)CC2 | null |
[O][C][C][C][C][N][C][=C][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][C][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1... | O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)C)COC | 1 | JQKDSQXCKPYWPA-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(C)(C)c1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2 | null |
[O][C][C][C][C][N][C][=C][C][=Branch2][Branch1][=N][=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][C][C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Rin... | O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C)COC | 1 | PTOMBISXQDZHEZ-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2 | null |
[O][Branch1][Ring1][C][C][C][=C][C][=Branch1][Branch2][=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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(CC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | DXWZHAPHEZJJSL-UHFFFAOYSA-N | 11,611,402 | cid is 11611402,compound_name is 2-amino-4-(3-ethoxy-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11611402,Molecular_Weight is 416.5,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 416.18484064,Monoisotopic... | CHEMBL566406 | null | 206,113 |
[O][Branch1][Ring2][C][C][C][C][=C][C][=Branch1][Branch2][=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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(CCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | YYSJAHZDJKNFJF-UHFFFAOYSA-N | 11,654,876 | cid is 11654876,compound_name is 2-amino-4-(4-methoxy-3-propoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11654876,Molecular_Weight is 430.5,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 430.20049070,Monoisotopi... | CHEMBL566407 | null | 206,114 |
[O][Branch1][Branch1][C][C][C][C][C][=C][C][=Branch1][Branch2][=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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(CCCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | YGOMBZILOXVUMF-UHFFFAOYSA-N | 11,510,567 | cid is 11510567,compound_name is 2-amino-4-(3-butoxy-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11510567,Molecular_Weight is 444.5,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 8,Exact_Mass is 444.21614077,Monoisotopic... | CHEMBL567061 | null | 206,126 |
[F][C][=C][C][=Branch1][Branch2][=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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | Fc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | YWRKDNPWZYLYMH-UHFFFAOYSA-N | 11,632,510 | cid is 11632510,compound_name is 2-amino-4-(3-fluoro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11632510,Molecular_Weight is 390.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 390.14920402,Monoisotopic... | CHEMBL566223 | null | 206,105 |
[F][C][=C][C][=Branch1][=Branch1][=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][=N][C][=C][Ring1][=Branch1] | Fc1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 1 | BYOHYWAJTOLKKC-UHFFFAOYSA-N | 15,951,420 | cid is 15951420,compound_name is 2-Amino-5-[3-(3-fluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one,cid_paras is 15951420,Molecular_Weight is 360.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 360.13863934,Monoisotopic_Mass is 360.1386393... | CHEMBL1092476 | null | 216,923 |
[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][#N] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC#N | 1 | ULZNRCLZOZGAEO-OAQYLSRUSA-N | null | null | CHEMBL1270238 | null | 232,378 |
[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][O][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCOC | 1 | OFPOWFKJFLXISF-KURNWNDPSA-N | null | null | CHEMBL1270729 | null | 232,643 |
[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=C\CCO | 1 | CFBIDEYPDUUIGT-XGLIRFAXSA-N | null | null | CHEMBL1270730 | null | 232,644 |
[S][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][=Branch1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=B... | S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)C)C(=O)NCc1ccccc1 | 1 | MFTIFCUQYSAMLU-UHFFFAOYSA-N | null | null | null | CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1 | null |
[O][=C][Branch1][O][N][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | YENQOHPBORWMLX-UHFFFAOYSA-N | null | null | null | Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cnccn3)cc2c1 | 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][F] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF | 1 | WTRPZTMQYKOUOO-UHFFFAOYSA-N | null | null | CHEMBL1824337 | null | 334,045 |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][Branch1][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)cc2)ccc1F)N | 1 | HNRVVAHVDIBECJ-UHFFFAOYSA-N | null | null | null | COc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][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][... | S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 1 | NOHSCRMBTHXJAZ-MXTPMZTISA-O | null | null | null | CON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=C][C][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][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][Branc... | S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | VCWNSMCBQGSOIZ-UHFFFAOYSA-P | null | null | null | CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(=O)C[NH+](C)C | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring1][=C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2OC)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | QOGMKCHLFNJYRM-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(Oc2ccccc2OC)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][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2 | 1 | XLKDNRYXYLCLKU-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)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][=C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch2][=N][\O][C][C][Branch1][C][C][C][/C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C]... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | VBJUCOJBBOEXIG-SJUSNGENSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)=NOCC(C)C)c1 | 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][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][Ring2][O] | Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | 1 | YHCNHDIDECZSCA-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1 | null |
[Br][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][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][Ring2][O] | Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | 1 | ZFYVKSUBHAFIJY-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][Branch1][O][C][C][C][=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][C][C][C][C][Rin... | S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | YVVYDXSFDQXZJS-UHFFFAOYSA-O | null | null | null | CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | null |
[F][C][Branch1][C][F][C][N][C][=Branch1][Branch1][=N][C][Ring1][#Branch1][C][Branch1][=Branch1][N][=C][Ring1][#Branch1][N][Branch1][P][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#CCCOC)c1ccc(OC(F)F)cc1 | 1 | KCOKKZSYHQPAAF-UHFFFAOYSA-N | null | null | CHEMBL1957481 | null | 345,632 |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][=N][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)F)cc2)ccc1F)N | 1 | MQEXMAQRIOGEIK-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | null |
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][O][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][O] | Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(cc2)C#N)cc1 | 1 | KAVHCDJHTKRJHX-UHFFFAOYSA-O | null | null | null | CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(C#N)ccc32)cc1Cl | null |
[F][C][Branch1][C][F][C][N][C][=Branch1][Branch1][=N][C][Ring1][#Branch1][C][Branch1][=Branch1][N][=C][Ring1][#Branch1][N][Branch2][Ring1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][O][C][C][C][F][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#COCCCF)c1ccc(OC(F)F)cc1 | 1 | NHQHILLXJXDTPK-UHFFFAOYSA-N | null | null | null | NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(C#COCCCF)c2)C2=NCC(F)(F)CN12 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch1][N][Branch1][C][C][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(C)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 1 | QXRYHWGTPQGAKD-MXTPMZTISA-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(C)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring1][N][Branch1][C][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][Ring1]... | S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 1 | PQYLHOJNCXAHKK-QQMLUANJSA-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(C)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][#Branch1][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][C][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C | 1 | JFEIECKPYMIBAC-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)C2 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 | OPSMDCTXTURNQW-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21 | null |
[O][C][C][C][C][N][C][=C][C][=Branch2][Branch1][C][=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][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][O][C] | O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC | 1 | QIDWHGYCMKSPBT-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2 | null |
[O][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=Branch1][Branch2][=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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(C(C)C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | WTQARMXDFIUYMM-UHFFFAOYSA-N | 11,539,235 | cid is 11539235,compound_name is 2-amino-4-(3-isopropoxy-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11539235,Molecular_Weight is 430.5,XLogP3 is 3.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 430.20049070,Monoisot... | CHEMBL567687 | null | 206,131 |
[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][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 1 | JFVCKHOQNLFVNL-UHFFFAOYSA-N | null | null | CHEMBL567258 | null | 206,118 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=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][=N][C][=C][Ring1][=Branch1] | Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 1 | AYXHXAPMJNZSFH-UHFFFAOYSA-N | 15,951,484 | cid is 15951484,compound_name is 2-Amino-5-[3-(3,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one,cid_paras is 15951484,Molecular_Weight is 378.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 378.12921747,Monoisotopic_Mass is 378.129... | CHEMBL1091463 | null | 216,944 |
[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][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 1 | JFVCKHOQNLFVNL-OAQYLSRUSA-N | null | null | CHEMBL1271140 | null | 232,844 |
[F][C][Branch1][C][F][Branch1][C][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] | FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | YRLBQVQPCPSMRE-OAQYLSRUSA-N | null | null | CHEMBL1270134 | null | 232,321 |
[Br][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][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][Ring1][O] | Brc1cc(ccc1OC(=O)NC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | 1 | WLKPKWJBEUBAOG-UHFFFAOYSA-O | null | null | null | CNC(=O)Oc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br | 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][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | RYXMQHSUQKMLQC-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O | null |
[F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Fc1ccc(OC)cc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | CHEJNLZFCWFZMD-UHFFFAOYSA-N | null | null | CHEMBL2349619 | null | 382,676 |
[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][N][=C][N][=C][Ring1][=Branch1] | Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)-c1cncnc1 | 1 | PWBMZGIIIRTNKV-UHFFFAOYSA-N | null | null | CHEMBL2177919 | null | 366,661 |
[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][O][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOCC1)c1cc(ccc1)C(C)(C)C | 1 | HDMDKNWBBJEOCB-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCOCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][=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][Branc... | S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | MPFKNFHORVXLRK-UHFFFAOYSA-P | null | null | null | C[NH+](C)CC(=O)Nc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc1F | null |
[O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#C][C][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | Oc1ccc(cc1-c1cc(cnc1)C#CC)C1(N=C(C)C(=N1)N)C1CC1 | 1 | AHRMUGFBTQOUNO-UHFFFAOYSA-N | null | null | CHEMBL2180014 | null | 367,682 |
[F][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Fc1cc(cc(OC)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | LMVAIXZOTSBTQU-UHFFFAOYSA-N | null | null | CHEMBL2349618 | null | 382,675 |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][N][=C][Branch1][C][N][C][=C][Branch1][Ring2][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1 | 1 | HYYQMCVDWIIXHE-UHFFFAOYSA-N | null | null | CHEMBL2403757 | null | null |
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