selfies string | smiles string | Class int64 | standard_inchi_key string | cid float64 | Description string | chembl_id string | canonical_smiles string | kg_compound_node_idx float64 |
|---|---|---|---|---|---|---|---|---|
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][N][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C]... | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F | 1 | GYMHELIUJKCORO-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C | 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][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][#Branch2][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][=C][R... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1 | 1 | BJAZGJCGTUFTCO-UHFFFAOYSA-O | null | null | null | CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][=C][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][Branch1][=Branch2]... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C | 1 | GPAVTBALSLYNRZ-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C(C)C | 1 | BKJAHVKDVOINBT-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C | 1 | VACCKGGBGSUGJZ-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 | null |
[Br][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][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][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1 | 1 | ALYPYEKUDDPJBP-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(Br)c2)c2cccnc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][C][C][Branch1][Ring2][C][O][C][C][Ring1][Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][Branch1][Branch1][O][C][C][C][C][Ring1][=... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1 | 1 | XIOCYSCUCXBALF-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(COC)C2=O)C1 | null |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][O][S][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Clc1cc(cc(F)c1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | GXJIAAQHNJAEQT-UHFFFAOYSA-N | null | null | CHEMBL2349472 | null | 382,571 |
[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][O][C][C][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][Ring1][S] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)C)c(F)cc1 | 1 | INHMXSSOQVTRFA-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1 | 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][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch... | FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1 | 1 | MNFPPKGDMSWYSF-UHFFFAOYSA-N | null | null | CHEMBL1957474 | null | 345,625 |
[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][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(CCC(O)CC1)c1cc(ccc1)C(C)(C)C | 1 | GJZNABCEATUZGN-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)CC1 | null |
[S][Branch1][C][C][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][C][Branch1][C][C]... | S(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C | 1 | OKCAXXYGGRXMBK-UHFFFAOYSA-O | null | null | null | CSC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | null |
[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 | UGWJTMBLTCCLLX-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][Ring2][O][C][C][=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][C][C][C][Ring2][Ri... | S1(=O)(=O)CC(Cc2cc(OCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | QNARTEMYCRFHBN-UHFFFAOYSA-O | null | null | null | CCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | null |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][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(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | XCWNHCCHTWHNEC-UHFFFAOYSA-N | null | null | CHEMBL2349473 | null | 382,572 |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][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]... | S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 1 | FBEUIWQATNZQON-OIUKUBJVSA-O | null | null | null | CCCON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 | null |
[O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][... | O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 1 | ZTFBNTHPVBDCAM-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCC3=O)C2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C | 1 | XGQFYIAWNPUACI-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][C][Branch1][Branch1][C][C][C][C][C][Ring1][=Branch2][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][Branch1][C][O][C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1 | 1 | JZIFFYJEFQCCJY-UHFFFAOYSA-O | null | null | null | CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Branch2][O][C][C][O][C][Ring1][Ring2][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch... | S1(=O)(=O)CC(Cc2cc(OC3COC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | SDEDNCZAWZKEDI-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4COC4)c3)C2O)c1 | null |
[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][N][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2)ccc1F)N | 1 | OZLMKUNCILJVMA-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3cnc(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][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][#C][C][C][C][C][=C][... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)Cc1ccccc1 | 1 | MHUJDBRPTZFLGV-UHFFFAOYSA-O | null | null | null | CCc1c[nH]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][Branch2][=Branch1][=Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][Branch1][#C][C][C][NH1+1][Branch1][=Branch1][C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C]... | S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C | 1 | RRNNGAJPJXHPBJ-UHFFFAOYSA-P | null | null | null | CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)C=C1C32 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][Branch1][=Branch1][C][C][C][Ring1][=Branch2][C][Branch1][Ring2][N][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Branch1][C]... | S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C | 1 | CXEAEKCTSODPSS-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]CCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring2][N][Branch2][Branch1][Branch2][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][... | S(=O)(=O)(N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c1C)c1ccccc1)C | 1 | XYPSUEPECMURMW-UHFFFAOYSA-O | null | null | null | Cc1c(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][C@H1][Branch1][C][O][C][NH2+1][C][... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 | ZVMZRQSUXBOUNG-RKVVATLDSA-O | null | null | null | CCOCC1CCCCN1C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[O][Branch1][C][C][C][=C][Branch2][Ring2][S][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][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#C][C][C] | O(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C | 1 | KQOKXSWNRISXBF-UHFFFAOYSA-N | null | null | CHEMBL2180031 | null | 367,698 |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | 1 | FQQAQHRJTBVECP-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F | null |
[Cl][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | 1 | SAJHJLBNBLIXLI-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F | null |
[O][C][=N][C][=C][Branch2][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring2][C][C][C][C][Ring1][Ring2][C][C]... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 1 | DEZCGBNUMKGKRI-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=N][N][Branch2][Branch1][P][C][=C][C][=Branch1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch1][=N][\O][C][C][=C][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C... | S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 1 | MZMAATFSWMNCNR-DTZLTYDQSA-O | null | null | null | C=CCON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1 | null |
[S][Branch2][=Branch1][Branch1][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][... | S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1 | 1 | DBNURGUCIBRASG-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[O][C][C][C][C][N][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] | O1CCCCNc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 1 | WPGDASXVPILJSI-UHFFFAOYSA-O | null | null | null | Cc1cc2cc(n1)NCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O | null |
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C] | O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C | 1 | MUOYKKPOPPKXNF-UHFFFAOYSA-N | null | null | CHEMBL1821818 | null | 333,156 |
[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][N][=C][Ring1][Branch2][=C][C][=C][Ring1][P][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)nc2)ccc1F)N | 1 | YPYVNGJSDUTKIO-UHFFFAOYSA-N | null | null | null | COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][C][N][=C][Branch1][C][N][C][O][C][C][Ring1][Branch2][C][Ring1][=Branch2][=C][Branch1][C][F][C][=C][Ring1][S] | Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1 | 1 | HOPLUAKMYRGQPD-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2COC1 | 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][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][#Branch2][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][=C][R... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(nc2)CC)c1)Cc1ccccc1 | 1 | JWSLPJZVLFZEJV-UHFFFAOYSA-O | null | null | null | CCn1ncc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][Ring1... | S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1 | 1 | PZOWVJSFRDNGMG-UHFFFAOYSA-N | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | YJEZEPZLUVKHLW-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cn(C(=O)N(C)CCC(C)C)c3ncccc23)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Branch2][C][=N][NH1][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][... | S1(=O)(=O)CC(Cc2cc(-c3n[nH]cc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | JVAXIHSFKUXWQI-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)C2O)c1 | null |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][Cl][=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(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | ZXOLJYUYPJRDLJ-UHFFFAOYSA-N | null | null | CHEMBL2349617 | null | 382,674 |
[F][C][Branch1][C][F][O][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)Oc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | VQNCDPHEWAYVDD-UHFFFAOYSA-N | null | null | CHEMBL2349496 | null | 382,595 |
[F][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=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][=N][C][=C][Ring1][=Branch1] | Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1 | 1 | WBBGIHPOPYLPCW-UHFFFAOYSA-N | null | null | CHEMBL1957477 | null | 345,628 |
[F][C][Branch2][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C... | FC(C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C | 1 | KCMGCUJYXNVZQQ-UHFFFAOYSA-O | null | null | null | CC(F)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][P][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][... | S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)CC(F)(F)F | 1 | GLEZETRPRUIAGJ-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2 | null |
[Cl][C][=N][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] | Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1 | 1 | BVBQXGDSJPQNKF-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1 | null |
[S][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][O][C][NH2+1][C][C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][... | s1ccnc1-c1ccc(cc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | IANAVLJQRMMYRG-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1ccc(-c2nccs2)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][O][N][C][Ring1][Branch1][=N][O][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(N=C(N2C1=NOCC2)N)c1ccc(OC(F)(F)F)cc1 | 1 | SCODXNNXABJQIY-UHFFFAOYSA-N | null | null | CHEMBL567430 | null | 202,492 |
[O][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 1 | NJDRPIPNXBADEH-UHFFFAOYSA-N | 11,668,187 | cid is 11668187,compound_name is 2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11668187,Molecular_Weight is 387.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 387.16952493,Monoisotop... | CHEMBL566012 | null | 206,128 |
[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][C][N] | O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)CC)N | 1 | INKNZABLNYYGBD-NRFANRHFSA-N | 15,950,597 | cid is 15950597,compound_name is rac-2-amino-4-(2-ethylpyridin-4-yl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 15950597,Molecular_Weight is 372.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 372.16985928,Monoisotopi... | CHEMBL598259 | CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1 | 210,813 |
[O][Branch1][C][C][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] | O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 1 | PVTVKIDYHUXCHW-UHFFFAOYSA-N | 15,951,489 | cid is 15951489,compound_name is 2-Amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one,cid_paras is 15951489,Molecular_Weight is 372.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 372.15862589,Monoisotopic_Mass is 372.158625... | CHEMBL1092124 | null | 216,920 |
[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][=N][C][=C][Ring1][=Branch1] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 1 | CMYIUDXGRYVNQW-UHFFFAOYSA-N | null | null | CHEMBL1090027 | null | 216,989 |
[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][Ring1][O][C][C][=C][Ring1][Branch2] | Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC)cc1 | 1 | RIWZSRFUUJMOEH-JOCHJYFZSA-N | null | null | CHEMBL1271344 | null | 232,936 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][Branch1][O][C][C][F][C][=C][Ring1][#Branch2] | Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OCCF)cc1 | 1 | IWNLEEUFYZWVMW-HSZRJFAPSA-N | null | null | CHEMBL1271450 | null | 232,983 |
[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)CCCC | 1 | VPAPXCBKEQELKC-OAQYLSRUSA-N | null | null | CHEMBL1270727 | null | 232,642 |
[F][C][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)C\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | VSAWCPRVIUYQEL-LAEWNIMASA-N | null | null | CHEMBL1270433 | null | 232,488 |
[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)C#CCCC | 1 | GRSRJXGZMHCKBH-JOCHJYFZSA-N | null | null | CHEMBL1271036 | null | 232,799 |
[F][C][Branch1][C][F][C][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FC(F)COc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | RFTVUHNWLSBSCT-LJQANCHMSA-N | null | null | CHEMBL1270338 | null | 232,435 |
[F][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][\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\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 1 | LBGKTMHMJXSPFM-OAQYLSRUSA-N | null | null | CHEMBL1270436 | null | 232,491 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][#Branch2][O][C][C][\C][=C][Branch1][C][\F][/F][=C][C][=C][Ring1][=N] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC\C=C(\F)/F)ccc1 | 1 | UHWBHOZJAQBPJW-OAQYLSRUSA-N | null | null | CHEMBL1270529 | null | 232,542 |
[F][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][#C][C][C][C][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ccc(cc1C#CCCC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | 1 | GASOVDDSXLJYME-HSZRJFAPSA-N | null | null | CHEMBL1270834 | null | 232,699 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C@H1][Branch1][C][O][C][NH2+1][C][C][=C... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | 1 | SGRRTJNBTAZYQF-SATCGAIXSA-O | null | null | null | COCC1CCCCN1C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[Cl][C][=C][C][=C][Branch2][Branch1][#C][N][Branch2][Ring2][#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][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Bra... | Clc1cc2c(n(cc2C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cc(OC)ccc2)C(=O)N(CCCC)C)cc1 | 1 | KFYQJOWXFOCSRP-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(Cl)ccc21 | 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][Branch1][C][C][C][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC(C)C)N | 1 | GJCACXYIYRCVKX-UHFFFAOYSA-N | 15,950,005 | cid is 15950005,compound_name is 2-Amino-3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one,cid_paras is 15950005,Molecular_Weight is 389.5,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 389.19640838,Monoisotopic_M... | CHEMBL1824138 | null | 333,981 |
[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][Branch1][C][C][C][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)C)N | 1 | DUYKHVPWTFUMKA-UHFFFAOYSA-N | null | null | CHEMBL1824139 | null | 333,982 |
[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][C] | Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC | 1 | XLKFXPAKZSTNHX-UHFFFAOYSA-N | 15,950,086 | cid is 15950086,compound_name is 2-Amino-5-(1-ethylpyrazol-4-yl)-5-[4-fluoro-3-(2-fluoropyridin-3-yl)phenyl]-3-methylimidazol-4-one,cid_paras is 15950086,Molecular_Weight is 396.4,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 4,Exact_Mass is 396.15101554,Monoisot... | CHEMBL1824336 | null | 334,044 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F | 1 | FLYFOUIVIYZLRH-UHFFFAOYSA-N | null | null | null | CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N | null |
[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][F][=C][Branch1][C][F][C][=C][Ring1][=C] | s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1 | 1 | JCEVTYZGXQGFEM-UHFFFAOYSA-N | null | null | CHEMBL1824357 | null | 334,065 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][C][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] | Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | QOSNPHUJYRNMGO-UHFFFAOYSA-N | null | null | CHEMBL2349476 | null | 382,575 |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][O][C][C][Branch2][Ring1][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 1 | NDXIZMXUTQMJAP-UHFFFAOYSA-N | null | null | CHEMBL2349478 | null | 382,577 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=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][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC(F)F)cc1 | 1 | BIXBSTCQPHUSBY-UHFFFAOYSA-N | null | null | CHEMBL1957476 | null | 345,627 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | YDTKXRCFWVLUOJ-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][N][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2... | S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 1 | YBVRQIXRQLHGHQ-LZJRJMBSSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1 | null |
[S][C][=N][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | s1cncc1CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C | 1 | KSWWBLYGIZHTMF-UHFFFAOYSA-N | null | null | CHEMBL1821823 | null | 333,161 |
[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][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][Branch1][C][O][C][NH2+1][C][C][Bra... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1 | 1 | QPTJRBQKRLMQEY-UHFFFAOYSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(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][Branch1][#C][C][Branch1][O][N][=C][Branch1][C][N][C][O][C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][Ring1][#C] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1 | 1 | BBTMSQSMAGSWCB-UHFFFAOYSA-N | null | null | CHEMBL3653396 | null | 463,315 |
[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][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][Branch1][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3(CC2)CC3)C)c(F)cc1 | 1 | RAZJMBZQZOFYHI-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][=Branch1][Ring1][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][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][Branch1][C][F][Branch1][C]... | S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)Cc1ccccc1)C | 1 | JRVZLAIIMIAJLW-GWQXNCQPSA-O | null | null | null | CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch2][Ring2][=C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][C][C][=... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C | 1 | HUCKKBDXVQDXSC-UHFFFAOYSA-O | null | null | null | CC(C)CCCC(C)[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][C][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][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | ZQUAAPQDGHJGPZ-UHFFFAOYSA-O | null | null | null | CCCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][C][C][Branch1][Ring2][C][O][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][=C][R... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | LVFMRCNROUBZAJ-UHFFFAOYSA-O | null | null | null | COCC1CCN(C(CCc2ccccc2)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][Ring1][C][C][=C][C][Branch1][P][O][C@@H1][Branch1][Branch1][C][O][C][C][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][=C][C][=Branch1][=Branch1][=C][C][=... | S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | UJZFSYZNJMWXJO-SASBRVPGSA-O | null | null | null | CCOCC(Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[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][Branch1][C][=C][Ring1][=Branch1][C][#C][=C][C][=C][Ring1][P][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#C)ccc1F)N | 1 | CQEOGCIXQLQZTF-UHFFFAOYSA-N | null | null | null | C#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][C][NH1+1][Branch1][Ring2][C][Ring1][#Branch1][C][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C[NH+](C1)C)C | 1 | YDTKBAVBHFZIQT-UHFFFAOYSA-O | null | null | null | C[NH+]1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)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][Branch2][Ring1][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C(F)(F)F)c1cc(ccc1)C(C)(C)C | 1 | WLGNKYICVSDLGS-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(F)(F)F)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][C][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(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 1 | IJLUWQFZOXPVBN-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)c2cccnc21 | null |
[O][C][=N][C][=C][Branch2][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring2][Branch1][NH2+1][C][C][Branch1][C][O][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring2][C][C][C][C][Ring1][Ri... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ccncc2)CC12CCC2)CC(C)(C)C | 1 | JSYZFOJZNAGVKR-UHFFFAOYSA-O | null | null | null | COCC(=O)NC(Cc1cccc(-c2ccncc2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#C] | S1(=O)CC(Cc2cc(OC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | YDLJWZHCJHGQOV-UHFFFAOYSA-O | null | null | null | COc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | null |
[F][C][=N][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][... | Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | PJSWLSWWNIITCK-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][N][=N][N][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][#C][C][C][C][C][=C][C]... | FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2nnn(c2c1)CC)Cc1ccccc1 | 1 | WJVIKTWKVRMSDW-UHFFFAOYSA-O | null | null | null | CCn1nnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21 | null |
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1 | 1 | FYQZYBSHWLRFKL-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21 | null |
[O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][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] | O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C | 1 | WHCBVAPBSFXPHD-UHFFFAOYSA-N | null | null | CHEMBL1821812 | null | 333,150 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC([NH3+])C1 | 1 | XOYZPRDIMSHLPA-UHFFFAOYSA-P | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC([NH3+])C[NH2+]2)C1=O | 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][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][Branch1][Branch1][O][C][C][C][C][Ring1][=Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 1 | BJPUGAOPNNOBLI-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)C1 | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][P][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][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)c2c1cccc2F)c1cc(ncc1)C(F)F | 1 | NUHPHIRGDFSKMJ-UHFFFAOYSA-N | null | null | null | NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21 | null |
[F][C][Branch1][C][F][O][C][=C][C][=Branch1][N][=C][C][=C][Ring1][=Branch1][O][C][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]... | FC(F)Oc1cc(ccc1OC(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | 1 | AGUOMKYLIBUMLE-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1ccc(OC(F)F)c(OC(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[Cl][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] | Clc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 1 | NBTCNBCWVKBTIT-UHFFFAOYSA-N | 11,545,958 | cid is 11545958,compound_name is 2-amino-4-(3-chloro-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11545958,Molecular_Weight is 406.9,XLogP3 is 3.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 406.1196536,Monoisotopic_... | CHEMBL565996 | null | 206,115 |
[O][=C][Branch2][Ring1][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][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=N][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C] | O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C | 1 | MIMTYWSHVJRVLA-UHFFFAOYSA-O | null | null | null | Cc1ccc2c(n1)CCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][=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]... | S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 1 | VOALVXSOIZPBFI-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OCC(F)(F)F)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C]... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1 | 1 | AZZAPLDRNFVCMT-UHFFFAOYSA-O | null | null | null | CC(C)(C)Cn1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)cn1 | null |
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