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][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Branch1][C][C][C][Branch1][Ring2][N][C][C][=C][Ring1][S][C][C][=C][C][=C][C][=C][... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(C)c(NCC)c1)Cc1ccccc1 | 1 | XSDWSIBQQPTUOF-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | KBLLATQOQMDKKW-UHFFFAOYSA-N | null | null | CHEMBL2349505 | null | 382,604 |
[O][C][=N][C][=C][Branch2][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring2][C][C][C][C][Ring1][Ring... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C | 1 | OWSUWCSVFOZIGR-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2nccn2C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][=C][Branch1][C][F][C][=C][Ring1][P][C][Branch1][C][O][C][... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(F)cc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | BBQGGIINOAEODW-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(F)cc21 | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][Ring1][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(F)cc2)ccc1F)N | 1 | FBXUIKJIHZEJMQ-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][N][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][C][=Branch1][C][=O][N][Branch1][Ring2][C][... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | RHTBDWUASNTDIZ-UVLLTXLESA-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)=NOCc2ccccc2)c1 | 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][Ring1][Ring2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=B... | O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC | 1 | WTYHKZJTJZAMMO-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2 | null |
[Cl][C][=C][N][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1cnc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | 1 | CZXDOHMWCZCKBD-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F | null |
[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][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | YCOXCOQIJGLYOQ-UHFFFAOYSA-O | null | null | null | CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O | 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+]Cc2nccc(c2)C(C)(C)C)C1 | 1 | BXBKECSXPXOHQB-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1 | null |
[O][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C] | O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 | ZKJOZWMECIBIDN-UHFFFAOYSA-N | null | null | CHEMBL2349614 | null | 382,671 |
[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][Ring1][O][C][C][=C][Ring1][Branch2] | Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC)cc1 | 1 | PIONCLLNBJJWDA-UHFFFAOYSA-O | null | null | null | COc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1 | null |
[O][Branch1][C][C][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][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2] | O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 1 | BGCGXOOJJMGOQV-UHFFFAOYSA-N | null | null | CHEMBL584694 | null | 206,079 |
[O][Branch2][Ring2][#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][C][C][C][C][C][Ring1][Branch1] | O(c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1)C1CCCC1 | 1 | SPQJQLMNHCRQEE-UHFFFAOYSA-N | 11,633,904 | cid is 11633904,compound_name is 2-amino-4-(3-(cyclopentyloxy)-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11633904,Molecular_Weight is 456.5,XLogP3 is 3.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 456.21614077,Mo... | CHEMBL566638 | null | 206,135 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=Branch2][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(C)C)N | 1 | WEPVSZQVQNITEF-UHFFFAOYSA-N | null | null | CHEMBL590492 | null | 210,841 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N | 1 | RXUACQZGEBHKBX-UHFFFAOYSA-N | 15,951,488 | cid is 15951488,compound_name is 2-amino-1-methyl-4-(3-(pyrazin-2-yl)phenyl)-4-(pyridin-4-yl)-1H-imidazol-5(4H)-one,cid_paras is 15951488,Molecular_Weight is 344.4,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 344.13855916,Monoisotopic_Mass is 344... | CHEMBL1090026 | null | 216,988 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][Branch1][Branch1][N][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(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 1 | OBJNEXKJNRYAJJ-UHFFFAOYSA-N | null | null | CHEMBL1090543 | null | 217,674 |
[F][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | KIAGCWNNPCJGFV-LJQANCHMSA-N | null | null | CHEMBL1270339 | null | 232,436 |
[F][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | 1 | WADUKYMEQUUKLV-HXUWFJFHSA-N | null | null | CHEMBL1270530 | null | 232,543 |
[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][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(=O)[O-])C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | UUOVISYEJOVKET-UHFFFAOYSA-N | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)[O-])ccc21 | null |
[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][Branch1][O][C][C][C][C][Ring1][=Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 1 | XCHFFXDCKJJIKQ-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(O)CCC)C2=O)C1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][#Branch2][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N | 1 | RSBLHFREHLCSDX-UHFFFAOYSA-N | null | null | CHEMBL1824142 | null | 333,985 |
[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][N][=C][N][=C][Ring1][=Branch1] | s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 | GCIHPVGAAJVLEF-UHFFFAOYSA-N | null | null | CHEMBL1824346 | null | 334,054 |
[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Branch2][C][NH2+1][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1 | 1 | GPDVLPBTNJAQJQ-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1c1ccccc1 | null |
[O][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring2][O][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | O1c2c(cc(cc2)-c2cc(OCC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 1 | YXCUYUJWKOPTTE-UHFFFAOYSA-N | null | null | CHEMBL2349493 | null | 382,592 |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C]... | s1ccnc1-c1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c1F | 1 | IVHJMOJHRRFXHT-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2nccs2)c1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | 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][#C][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+]CC#C)Cc1ccccc1)C | 1 | BOWMTWSMHYUISC-XSWBTSGESA-O | null | null | null | C#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][Branch2][Ring1][Ring1][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Bra... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C | 1 | GLCQSCJESVSJRT-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(Nc2ccccn2)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][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | ITIOBVQWVBSNLP-UHFFFAOYSA-O | null | null | null | COCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C]... | S1(=O)(=O)N(CCCC1)c1cc(ccc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | NEMXZEGROCPRLB-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=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] | FC(F)(F)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | ZKNFURWSEBVNEE-UHFFFAOYSA-N | null | null | CHEMBL2349494 | null | 382,593 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][=C][C][Branch1][C][F][=C][... | S(=O)(=O)(N(C)c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 1 | WMDLKMJFPVHZPM-UIOOFZCWSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=N][C][C][=C][C][Branch1][N][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][#C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Br... | S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | HCNAIANLPZIMKT-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)C2O)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | WPFRSKLWUXEGKP-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][C][N][Branch1][C][C][C][=C][C][=Branch1][=C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][Ring1][=N][\O][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Bra... | S(=O)(=O)(N(C)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)C | 1 | GDMSIYPFSHHIGS-KNDIWIDUSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NO)cc(N(C)S(C)(=O)=O)c2)c1 | null |
[F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][... | Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | NAPFTANQOOCSJB-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)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][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C]... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(OC)c1)C(C)(C)C | 1 | TXALSADLOJSTLV-UHFFFAOYSA-O | null | null | null | COc1cc(C(C)(C)C)cc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][S][C][C][=C][C][Branch1][#C][C][C][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][S][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C]... | S1(=O)(=O)CC(Cc2cc(CC(OC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | ODSVQQSZOQPNMO-UHFFFAOYSA-O | null | null | null | COC(Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=Branch1][Ring2][=C][Ring1][=Branch2]... | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C | 1 | DJUIWDIVXGOXBA-UHFFFAOYSA-N | null | null | CHEMBL2177917 | null | 366,659 |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][O][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][S][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][C]... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)F)Cc1ccccc1)C | 1 | RSFSVTXVNZOHJN-GWQXNCQPSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CC(F)(F)F)cc31)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Branch2][C][O][C][=C][C][=Ring1][Branch1][=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][Br... | S1(=O)(=O)CC(Cc2cc(-c3occc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | YBNSYBGLSOPBBM-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccco4)c3)C2O)c1 | null |
[Br][C][=C][C][N][Branch1][#Branch2][C][=C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][Cl][=C][Ring1][N] | Brc1cc2n(ccc2cc1)CC(=O)NC(=[NH2+])NCc1cc(Cl)c(NC(=O)C)c(Cl)c1 | 1 | INRKOUHWJYTGJG-UHFFFAOYSA-O | null | null | null | CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(Br)cc32)cc1Cl | 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][Branch1][Ring2][O][C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][N] | Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(OCC)c(OCC)cc1 | 1 | TWIURROXDBTAGU-UHFFFAOYSA-O | null | null | null | CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1OCC | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][NH1+1][=C][Branch1][#Branch2][N][C][Ring1][Branch1][=N][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=NCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 | ZASDNILYUCOUST-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN21 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][P][NH1+1][=C][Branch1][N][N][C][Ring1][Branch1][=N][C][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=NCCCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 | AMHTVOUZASNVCQ-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN21 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Branch1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C)N | 1 | WVICKDVVFIIGRI-FQEVSTJZSA-N | 15,950,667 | cid is 15950667,compound_name is rac-2-amino-1-methyl-4-(2-methylpyridin-4-yl)-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 15950667,Molecular_Weight is 358.4,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 358.15420922,Monoisotop... | CHEMBL598258 | Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1 | 210,812 |
[F][C][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | PRNMLFQWYSZETJ-OAQYLSRUSA-N | null | null | CHEMBL1270239 | null | 232,379 |
[F][C][C][C][C@@H1][Branch1][C][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][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | YLNRJQOYJWXWBO-DYESRHJHSA-N | null | null | null | CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(C(F)CCCF)c2)N=C1N | null |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | 1 | DIBLNVRMNVPDAB-SFHVURJKSA-N | null | null | CHEMBL1270431 | null | 232,486 |
[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][Branch1][C][C][C] | Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C(C)C | 1 | VGIXLLYAMZATOQ-UHFFFAOYSA-N | null | null | CHEMBL1824137 | null | 333,980 |
[S][C][=C][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | s1cc(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 | GAYCZOAOOLHOPO-UHFFFAOYSA-N | null | null | CHEMBL1824349 | null | 334,057 |
[Cl][C][S][C][=C][Branch1][Ring2][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][N][=C][N][=C][Ring1][=Branch1] | Clc1scc(c1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 | ABAOMGTVATUZIR-UHFFFAOYSA-N | null | null | CHEMBL1824351 | null | 334,059 |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][Ring1][NH2+1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branc... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(C)C)ccc2)C1 | 1 | VDLAKWBRPSVZBP-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][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][Branch1][Branch1][C][C][Rin... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC | 1 | ZALSNXMIQONDPE-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]C2(c3cccc(CC)c3)CC2)c2cccnc21 | null |
[O][C][C][C][C][O][C][=N][C][=Branch2][Branch1][Branch1][=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][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C... | O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)c1cc(ccc1)C(C)C)C | 1 | WRDFTFAHALVDPT-UHFFFAOYSA-O | null | null | null | Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C(C)c1cccc(C(C)C)c1)NC2=O | null |
[S][C][=C][N][=C][Ring1][Branch1][N][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][Branch1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1]... | s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C | 1 | BDZAYXOEDMOMSF-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(Nc2nccs2)CC1 | null |
[S][Branch2][Branch1][#Branch2][O][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][S][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=Branch... | S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O | 1 | PYDKHSBECDQDOY-FXDYGKIASA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CC4CCOCC4)cc13)OS(=O)(=O)CC2 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1 | 1 | HLZIYZMSCOXBTI-UHFFFAOYSA-N | null | null | CHEMBL2177113 | null | 366,653 |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][O][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][#C][C][C][C][C][=C][C]... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1 | 1 | LXQLUGGTPKXSBK-UHFFFAOYSA-O | null | null | null | CCc1coc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12 | 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][Branch1][Branch1][O][C][C][C][C][Ring1][=Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 1 | NCNBQNSEYDEPDM-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][Ring1][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C)ccc1F)N | 1 | ZCNHRJGLINKQLI-UHFFFAOYSA-N | null | null | null | Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)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][C][C][O][C][Ring1][Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1 | 1 | MERCNGFJQWZGEA-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOC3)c2)CCCCC1 | null |
[O][=C][Branch1][O][N][C][C][=C][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(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | NPNWFUIRKKRIEZ-UHFFFAOYSA-N | null | null | CHEMBL1821822 | null | 333,160 |
[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][P][N][C][C][C][Branch1][#Branch1][C][C][Branch1][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(CC(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | CDPZXZPLCSENLY-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)c1 | null |
[F][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1 | 1 | QPJHVYYOFCYPRT-UHFFFAOYSA-N | null | null | CHEMBL1957468 | null | 345,618 |
[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 | JHZYSXKIQWSRHE-KYJUHHDHSA-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 |
[O][Branch1][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)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | VJMOHDYSQCGYSS-UHFFFAOYSA-N | 11,589,453 | cid is 11589453,compound_name is 2-amino-4-(3,4-dimethoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11589453,Molecular_Weight is 402.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 402.16919058,Monoisotopic_Mass... | CHEMBL566403 | null | 206,111 |
[O][C][C][O][C][=C][Ring1][=Branch1][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] | O1CCOc2c1cc(cc2)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | ZREWWVASMZJDGY-UHFFFAOYSA-N | 11,654,224 | cid is 11654224,compound_name is 2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11654224,Molecular_Weight is 400.4,XLogP3 is 2.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 400.15354051,M... | CHEMBL584917 | null | 206,097 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC | 1 | VMBIBWHPLPIGJF-HXUWFJFHSA-N | null | null | CHEMBL1270026 | null | 232,272 |
[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] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC | 1 | GPIGHALYCORADP-JOCHJYFZSA-N | null | null | CHEMBL1270027 | null | 232,273 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][\C][=C][\C][C][C][Ring1][Ring1] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1 | 1 | FTTYYLWQRQSZMF-VQKOGROQSA-N | null | null | CHEMBL1270434 | null | 232,489 |
[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][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring1][=N] | s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(F)cc1 | 1 | SXYPETJOWBBGQK-UHFFFAOYSA-N | null | null | CHEMBL1824356 | null | 334,064 |
[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][=N][C][=C][N][=C][Ring1][=Branch1] | s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1 | 1 | NXXHXFSKVSTXAG-UHFFFAOYSA-N | null | null | CHEMBL1824359 | null | 334,067 |
[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][O][C][C][Ring1][=Branch1] | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1 | 1 | GSMXCHRMEXPRGE-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc(N2CCCCS2(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][S][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] | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C)C | 1 | POGMNGBOVVGHGD-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)C2 | null |
[O][C][=N][C][=C][Branch2][Ring2][O][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][C][C][C][Ring1][Ring2][C][C] | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC | 1 | MVNAHFXMFHZPRR-UHFFFAOYSA-O | null | null | null | CCc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccccc1)NC(C)=O)CC1(CCC1)O2 | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)C1(N=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cccnc1 | 1 | LJKICLTUWIMCPE-UHFFFAOYSA-N | null | null | null | COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)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][P][C][C][C][=N][C][=Branch1][=Branch2][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCc2nc(ncc2C1)C)c1cc(ccc1)C(C)(C)C | 1 | XDGLKEPBKNWNMG-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][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][R... | S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C | 1 | FNQGRLXOQONVJG-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(NS(C)(=O)=O)cc(C(C)(C)C)c2)CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][N][C][Branch1][C][F][=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][... | S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | DGWCWEHCOJXRCG-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(C4CC4)c3)C2O)c1 | 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][Branch1][C][O][C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]CC(O)C1 | 1 | SREKHYYKSXMTLV-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][S][N][=C][Branch1][C][N][C][C][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Ring2][C][=C][Branch1][C][F][C][=C][Ring1][S] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1 | 1 | MELPDVINWCDKRF-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2CC2C(N)=N1 | null |
[O][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][O][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N] | O(C)c1cccnc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N | 1 | XRTJBGHFZMXONU-UHFFFAOYSA-N | null | null | CHEMBL1821828 | null | 333,167 |
[O][Branch1][C][C][C][=C][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] | O(C)c1ccc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1 | 1 | GWWAWENWSRQRAM-UHFFFAOYSA-N | null | null | CHEMBL2180027 | null | 367,694 |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=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] | Fc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | JFRILJOYQQJENP-UHFFFAOYSA-N | null | null | CHEMBL2349497 | null | 382,596 |
[O][Branch1][C][C][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][N][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1 | 1 | LSPPQVUEXNMTCS-HSZRJFAPSA-O | null | null | null | COc1ccc(C2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CCCN=C32)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][=N][C][C][C][Branch1][Ring2][N][O][C][C][C][Ring1][=Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NOC)CC1)c1cc(ccc1)C(C)(C)C | 1 | ZPEPUUZZYFRKHZ-UHFFFAOYSA-O | null | null | null | CONC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | null |
[O][C][=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] | o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | 1 | JSEJOHYXWOWWPR-UHFFFAOYSA-N | null | null | CHEMBL590829 | null | 206,949 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Branch1][=N][C@@][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cccnc1)c1cc(ncc1)C)N | 1 | DCYJRONKTIQNEU-NRFANRHFSA-N | 15,950,595 | cid is 15950595,compound_name is rac-2-amino-1-methyl-4-(2-methylpyridin-4-yl)-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 15950595,Molecular_Weight is 357.4,XLogP3 is 1.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 357.15896025,Monoisotopic... | CHEMBL598257 | Cc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccn1 | 210,811 |
[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 | DRMYJMOXBWLRAA-UHFFFAOYSA-O | null | null | null | C=C(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | null |
[F][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][O][C][C][C][C][F][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | VRIMUGPJBNOXQZ-OAQYLSRUSA-N | null | null | CHEMBL1270135 | null | 232,322 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C)N | 1 | CORGHEXKCNZSJU-UHFFFAOYSA-N | null | null | CHEMBL1824133 | null | 333,976 |
[F][C][Branch1][C][F][C][N][C][=Branch1][Branch1][=N][C][Ring1][#Branch1][C][Branch1][=Branch1][N][=C][Ring1][#Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1 | 1 | VTIOIFVOIUBNKP-UHFFFAOYSA-N | null | null | CHEMBL1957473 | null | 345,624 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][=Branch1][O][C][C][O][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... | S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | OWRCJHJKEDPHJO-UHFFFAOYSA-O | null | null | null | COCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | 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][Branch1][C][C][Branch1][C][C][C] | s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)(C)C | 0 | HPRGPIBWFPUGCR-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)cs2)CCCCC1 | null |
[Br][C][=C][C][=C][Branch2][Ring2][#Branch2][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][Cl][=C][Ring1][N][C][=C][Ring2][Ring1][=N] | Brc1cc2c(n(cc2)CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(=O)C)c(Cl)c2)cc1 | 0 | PVNLTQQCSIIHMT-UHFFFAOYSA-O | null | null | null | CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(Br)ccc32)cc1Cl | null |
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1] | O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1 | 0 | QZGOMZOGZCMFCJ-UHFFFAOYSA-N | null | null | CHEMBL2177339 | null | 366,364 |
[F][C][Branch1][C][F][C][N][C][=Branch1][Branch1][=N][C][Ring1][#Branch1][C][Branch1][=Branch1][N][=C][Ring1][#Branch1][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1 | 0 | SBEZWYLMOCADFN-UHFFFAOYSA-N | null | null | CHEMBL1957472 | null | 345,623 |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][=C][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][O][O][C][C][Branch1][C][F][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(OCC(F)(F)F)cc2)ccc1F)N | 0 | QIDZVQSSIOGZDK-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Branch1][Ring1][O][C][C][Branch1][Ring2][N][C][C][=C][Ring1][P][C][C][=C][C][=C][... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(OC)c(NCC)c1)Cc1ccccc1 | 0 | GKNLPEWXTIMDRO-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.