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 |
|---|---|---|---|---|---|---|---|---|
[O][C][=C][Branch2][Ring1][Branch2][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][C][=C][Ring1][#C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | O1c2c(cc(NC(=O)c3oc(cc3)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | YSKSBTBSQASAMG-UHFFFAOYSA-N | null | null | CHEMBL2349609 | null | 382,666 |
[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][Branch1][Branch2][N][C][Branch1][Ring1][O][C][=O][C][C][Ring1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(OC)=O)CC1)c1cc(ccc1)C(C)(C)C | 0 | GHIOOJATLGROTA-UHFFFAOYSA-O | null | null | null | COC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][C][C][Branch1][#Branch2][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Ring1][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Bran... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(N(O)C(=O)C)CC1)c1cc(ccc1)C(C)(C)C | 0 | NDZSHEMATMHUPV-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(N(O)C(C)=O)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][P][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | HCCUAEDWZPUACG-UHFFFAOYSA-N | null | null | null | COC(COCc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | null |
[S][C][=C][Branch1][Branch1][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] | s1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 0 | LNJSOHPMNUFUKA-UHFFFAOYSA-N | 15,950,518 | cid is 15950518,compound_name is 2-amino-1-methyl-4-(pyridin-4-yl)-4-(3-(thiophen-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 15950518,Molecular_Weight is 348.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 348.10448232,Monoisotopic_Mass is 34... | CHEMBL1091441 | null | 216,986 |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][=C][C][=C][Ring1][P][C][C][=C... | O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CCC)CCC)cccc2)Cc1ccccc1 | 0 | CYLZLPXCPNXMAR-UHFFFAOYSA-O | null | null | null | CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | null |
[S][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1]... | S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)c1ccccc1)C(=O)NCc1ccccc1 | 0 | FORMHTPKYXAYSB-UHFFFAOYSA-N | null | null | null | CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1 | 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][Branch1][C][F][Branch1][C][F][... | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)(F)F | 0 | KJPBADHCKFUMIL-UHFFFAOYSA-N | null | null | CHEMBL2177906 | null | 366,648 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][P][N][Branch2][=Branch1][Branch1][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch2][=N][/O][C][C][Branch1][C][C][C][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][... | S(=O)(=O)(N(c1cc(cc(c1)/C(=N/OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | 0 | WOHASPTUMGHGNJ-FDQUBKCLSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=Branch1][N][Branch2][Ring2][#Branch2][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][C][C][Ring1][=Branch1][C][=C][C][=C][C][=... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)c1ccccc1)C | 0 | FEOZKBJQAROHID-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)c1 | null |
[S][Branch2][Branch1][=Branch1][O][C][=C][C][=Branch2][Ring1][Ring1][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=Branch1][C][=O][=O] | S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)(=O)=O | 0 | GLABHUZSEHKTBW-OZAIVSQSSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)OS(=O)(=O)CC2 | null |
[O][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=Branch2][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] | O1c2cc(ccc2OC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 | XEGBNTCEGJZIPQ-UHFFFAOYSA-N | 11,531,131 | cid is 11531131,compound_name is 2-amino-4-(benzo[d][1,3]dioxol-5-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11531131,Molecular_Weight is 386.4,XLogP3 is 2.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 386.13789045,Monoisotopic... | CHEMBL566415 | null | 206,093 |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | FC(F)(F)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | 0 | GGDXUASAIRELMT-UHFFFAOYSA-N | 15,951,485 | cid is 15951485,compound_name is 2-Amino-3-methyl-5-pyridin-4-yl-5-[3-[3-(trifluoromethyl)phenyl]phenyl]imidazol-4-one,cid_paras is 15951485,Molecular_Weight is 410.4,XLogP3 is 3.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 6,Rotatable_Bond_Count is 3,Exact_Mass is 410.13544566,Monoisotopic_Mass is ... | null | CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][=N] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCCC2=O)ccc1 | 0 | KNSUFDSYTXUXKM-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCCC3=O)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#N][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][... | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#N)c1cc(ncc1)C(F)(F)F | 0 | LWWIAXXIXLRNGA-UHFFFAOYSA-N | null | null | CHEMBL2177907 | null | 366,649 |
[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][Ring1][C][O][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CO)(C)C | 0 | AMEOCKPYHSSHSL-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)CO)c2)CCCCC1 | null |
[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] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C | 0 | SFYRCFTWDHROKH-LJQANCHMSA-N | null | null | CHEMBL1270833 | null | 232,698 |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][N][O][C][Branch2][Ring1][Ring1][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][Ring1][C][C][C][Ring1][Branch2][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC)C3=O)(C)C)cc1 | 0 | LVSDEOGFBMASFA-UHFFFAOYSA-N | null | null | CHEMBL2349483 | null | 382,582 |
[N][=C][C][=Branch1][=Branch1][=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][C][C][C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1 | 0 | VYNSZKZKYKBABX-UHFFFAOYSA-N | null | null | null | NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C2=NCCCN12 | 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][O][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][N][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCOC1)c1cc(-n2nccc2)ccc1 | 0 | WYAJCDWGUPQGAC-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCOC1 | 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][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2] | O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 | UOXQVRHHHXEQIR-UHFFFAOYSA-N | null | null | CHEMBL567485 | null | 206,104 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][\C][=C][\C][O][C][C][Branch1][=Branch1][N][C][Ring1][P][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C | 0 | LQKKTFJDANLOQB-XBXARRHUSA-O | null | null | null | CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COCC=CCCNC2=O)S(C)(=O)=O | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][Branch2][Ring1][#Branch2][C][C][Branch2][Ring1][Ring2][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1] | S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1 | 0 | MYMDKNMEPUYDBL-UHFFFAOYSA-O | null | null | null | CC1CC2(CC[NH+]1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1 | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1 | 0 | UMLMJLPXSRDUHS-UHFFFAOYSA-N | null | null | CHEMBL2180025 | null | 367,692 |
[O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] | O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | BEGDFQNYAHOPGF-UHFFFAOYSA-N | null | null | CHEMBL2349498 | null | 382,597 |
[O][Branch1][C][C][C][=C][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][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2] | O(C)c1ccc(cc1CC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 | ZQVKNEMQAHETSD-UHFFFAOYSA-N | null | null | CHEMBL584109 | null | 206,103 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][=Branch2][O][C][S][C][=C][N][=Ring1][Branch1][C][=C][Ring1][N] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2sccn2)cc1 | 0 | YHSXIZRPIMWUNC-UHFFFAOYSA-N | 11,619,519 | cid is 11619519,compound_name is 6-[[2-(2-Chlorophenyl)-5-[4-(1,3-thiazol-2-yloxy)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine,cid_paras is 11619519,Molecular_Weight is 459.0,XLogP3 is 5.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 458.0968101,Monoisotopic_Mass... | null | Nc1cccc(Cn2c(-c3ccc(Oc4nccs4)cc3)ccc2-c2ccccc2Cl)n1 | 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)c1ncccc1)C | 0 | NLBLQQZAHZCPKB-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1)c1ccccn1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1] | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(ccc1)[C@H]1CCOC1 | 0 | KBLUIKVYUUMQFP-OUIFVKKZSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOC3)c2)CCOCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][F][Branch1][C][C][C] | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C | 0 | BOKNVVDKNIATDN-XZOQPEGZSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)CF)c2)CC1 | null |
[O][C][C][C][C][N][C][=C][C][=Branch1][=Branch1][=C][C][=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] | O1CCCCNc2cc(ccc2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 0 | QMDCLYWXGCPUJX-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1 | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring1][S][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncccc2)ccc1F)N | 0 | SYEULBIUWRUKDF-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F | 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][P][N][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][Ring1][Branch2][C][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C(=O)N(C1)C)C | 0 | ARWLTZWIOYRTKV-UHFFFAOYSA-N | null | null | CHEMBL1921816 | null | 339,931 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][N][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC1(c1cc(nc(c1)C)C(C)C)c1cc(ccc1)-c1cncnc1)N | 0 | VXCKGUCJPIJYJT-UHFFFAOYSA-N | null | null | CHEMBL597073 | null | 210,844 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=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][Branch1][=C][C][=Branch1][C]... | S(=O)(=O)(N(C1CCCCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 | QICXKWLEAQCSEK-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1][O] | Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | 0 | RWFVYPSAMVBVLR-UHFFFAOYSA-O | null | null | null | CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=... | S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 | BTLIREXMGMYALU-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(COC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][... | S(=O)(=O)(N(c1ccccc1C#N)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 | HVUSENQTTSYTSM-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | Clc1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CC1 | 0 | BASHYZBACCLMHK-UHFFFAOYSA-N | null | null | CHEMBL2180033 | null | 367,700 |
[Br][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | Brc1cscc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 0 | LZMNPXMCRBRYAN-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2Br)C(=O)[O-])=N1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(N)c1)C(C)(C)C | 0 | SPFHLQQJLDPWEY-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1cc(cc(c1)-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1 | 0 | SWJSIMOUBCDDJW-UHFFFAOYSA-N | null | null | CHEMBL566633 | null | 206,101 |
[S][C][=C][Branch1][#Branch2][C][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2] | s1cc(cc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | VRNWLEQMSWZOOX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(C(C)C)c2)CCCCC1 | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][N][=C][Branch1][=N][N][N][=C][Branch1][#Branch1][C][=C][Ring1][Branch2][Ring1][Branch1][C][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)C1(N=C(n2nc(cc12)C)N)c1cc(ccc1)-c1cncnc1 | 0 | RUUJDLSJAYXIRG-UHFFFAOYSA-N | null | null | CHEMBL2380451 | null | 384,798 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][#C][C][C][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)N)c1cc(ccc1)C(C)(C)C | 0 | XONCCTICAQCLTM-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1 | null |
[O][Branch1][Ring1][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(CC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 | LOQLIYCILQUEKV-UHFFFAOYSA-N | null | null | CHEMBL566198 | null | 206,082 |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#C][C][C][C][C][C][C][Ring1][=Branch1] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CCCCC1 | 0 | WUXAVDKYNWCPLF-RUZDIDTESA-N | null | null | CHEMBL1271345 | null | 232,937 |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1 | 0 | PHOHQSLNKFJNQU-UHFFFAOYSA-N | null | null | CHEMBL2180026 | null | 367,693 |
[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][#C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Branch1][C][Ring1][#Branch1][=O][=C][C][=C][R... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2C3CC(CC3)C2=O)ccc1 | 0 | OYEGKOBVNHEMFR-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC(C)(C)C | 0 | HQKMGBJLQVCDTB-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][O][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][... | S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C | 0 | HEVVQTLSQHWKDS-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(COCC(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][Branch1][C][C][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] | S(C)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 | RWGJWBPBDZOMCK-UHFFFAOYSA-N | null | null | CHEMBL2349495 | null | 382,594 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cn(nc1)CC(C)(C)C | 0 | VGPRQBUXKLBDJH-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1 | 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][N][N][=C][Branch1][C][N][C][N][C][Ring1][#Branch1][=O][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)CNC1=O)C | 0 | JXQMLTFSTGZXQS-UHFFFAOYSA-N | null | null | null | CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)CNC1=O | 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][S][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C]... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(=O)C)CC1)c1cc(ccc1)C(C)(C)C | 0 | FIRLFOMIFRXVRG-UHFFFAOYSA-O | null | null | null | CC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | null |
[O][=C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][O][N][C][Ring2][Ring1][Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N] | O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CCC1CCCCC1)=N | 0 | FXIAVDHDQYLVCR-UHFFFAOYSA-N | null | null | CHEMBL568942 | null | 202,930 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][=C][Ring1][Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=C] | S1(=O)(=O)CC(Cc2cc(F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | MBOBLSSYUAFPMA-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(F)c3)C2O)c1 | 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][C] | s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)C | 0 | OXQSNTNDUWRUOE-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)C)cs2)CCCCC1 | null |
[S][Branch2][Branch1][Ring2][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][#Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=Branch1][C][=O][=O] | S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O | 0 | PLZZTYZARDIULX-OZAIVSQSSA-O | null | null | null | C#CC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ncccc1-c1cc(ccc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1 | 0 | OPSMDCTXTURNQW-QHCPKHFHSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21 | null |
[S][Branch2][Branch1][O][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][C][C][C][C] | S(CCC(NC(=O)C(NC(=O)C)C(C)C)C(=O)NC(C(O)CC(C(=O)NCCCC)C)CC(C)C)C | 0 | CZCCRMUAYOHILJ-UHFFFAOYSA-N | null | null | null | CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(NC(C)=O)C(C)C | null |
[S][C][=C][C][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2] | s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | FWWAEKQHRVOHHS-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cccs3)c2)CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][P][C][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][=C] | S1(=O)(=O)CC(Cc2cc(CC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | BYTGAALBWBYPIF-UHFFFAOYSA-O | null | null | null | CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O | null |
[S][C][=C][C][Branch2][Ring2][Ring1][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][=C][Ring2][Ring1][=Branch2][C] | s1ccc(C2(N=C(N)N(C)C2=O)c2cc(ccc2)-c2cncnc2)c1C | 0 | AWSZXXRYNSNVQU-UHFFFAOYSA-N | null | null | CHEMBL1824348 | null | 334,056 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][#C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C]... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCN(CC1)C(=O)N)c1cc(ccc1)C(C)(C)C | 0 | WKPYEYRMQAMPIL-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)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][Branch1][C][C][Ring1][=Branch1][C][#N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C#N)c1cc(ccc1)C(C)(C)C | 0 | AGMAUUAIQMIQDF-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#N)CC1 | null |
[O][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=Branch2][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] | O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | 0 | SNQQSEHSNGCNKM-UHFFFAOYSA-N | null | null | CHEMBL605518 | null | 207,001 |
[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][Ring1][=C][/C][/C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)/C(=C/C)/C | 0 | JGGAGJGEZQIQKI-RMOCHZDMSA-O | null | null | null | CC=C(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | null |
[O][=C][N][Branch1][P][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch2][Ring1][#Branch1][=N][C][Ring1][#C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(CC2CCC(CC2)C(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N | 0 | VENODDRXHDEEEG-UHFFFAOYSA-M | null | null | null | NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCC(C(=O)[O-])CC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][F][Branch1][Ring1][C][F][C] | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(CF)C | 0 | SMTZXKMQADBRPC-XZOQPEGZSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(CF)CF)c2)CC1 | null |
[O][=C][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][=N][C][C][=C][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C] | O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C#N)C | 0 | HYWGNSXXNDFBQD-UHFFFAOYSA-N | null | null | CHEMBL1821829 | null | 333,168 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][N][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branc... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nnn(c1)C12CC3CC(C1)CC(C2)C3 | 0 | PLFRHQJOEZNBAR-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][O][C][C][C][N][Branch1][C][O][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(CCCN(O)C1)c1cc(ccc1)C(C)(C)C | 0 | XWEJEFXIDWSXKS-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][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... | S(=O)(=O)(NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C)C | 0 | PDZOEVJPBSTEHO-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(NS(C)(=O)=O)CC1 | 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][Ring1][O][C][=N][C][=C][Ring1][Branch2] | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(OC)ncc1 | 0 | OJAQXSAISVSZNQ-UHFFFAOYSA-N | null | null | CHEMBL2177911 | null | 366,654 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1 | 0 | BJNBXZWXQWCMNW-UHFFFAOYSA-N | 11,719,407 | cid is 11719407,compound_name is 6-((2-(2-chlorophenyl)-5-(4-(pyridin-3-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11719407,Molecular_Weight is 452.9,XLogP3 is 5.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 6,Exact_Mass is 452.1403890,Monoisotopic_Mass... | CHEMBL1091220 | null | 217,524 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][N][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nnccc2)cc1 | 0 | IHGJFCQIUZBLLX-UHFFFAOYSA-N | 11,691,007 | cid is 11691007,compound_name is 6-((2-(2-chlorophenyl)-5-(4-(pyridazin-3-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11691007,Molecular_Weight is 453.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 453.1356380,Monoisotopic_Ma... | CHEMBL1092912 | null | 217,587 |
[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][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N(C)C)ccc1 | 0 | WJBYIOPHMFCESO-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N(C)C)c2)CCCCC1 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][S][C][C][C][C][=C][... | O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2NC(=O)N(c2c1)CC)Cc1ccccc1 | 0 | RQAUBIXATGJXNE-UHFFFAOYSA-O | null | null | null | CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch2][=N][\O][C][C][Branch1][C][C][C][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C]... | S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 0 | JCUUWKUBIIMJSF-NWDNRRJYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1 | null |
[O][C][=C][Branch1][S][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] | O1c2c(cc(OCC(C)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | KESHGUAKESOZTB-UHFFFAOYSA-N | null | null | CHEMBL2349499 | null | 382,598 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Ring1][N][Branch2][Ring2][#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][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Bran... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)c1ccccc1)C | 0 | XVLOVTVVPKSUGV-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c1 | null |
[F][C][Branch1][C][F][C][O][C][=Branch2][Ring2][C][=N][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][#C][F][N] | FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C)ccc1F)N | 0 | OTZXLWIDYPQTOQ-UHFFFAOYSA-N | null | null | null | Cn1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nnn(c1)CC(C)(C)C | 0 | ZDWBVXDYSLNIIX-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(CC(C)(C)C)nn2)CC1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C | 0 | ASNJXTHXWLJRAC-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1 | null |
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][O] | Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(OC)cc2)cc1 | 0 | PWDZKSXOHLQUKL-UHFFFAOYSA-O | null | null | null | COc1ccc2c(ccn2CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1 | null |
[O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] | O1c2c(cc(cc2)-c2ccccc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | QZWZVYCEECVWOE-UHFFFAOYSA-N | null | null | CHEMBL2349611 | null | 382,668 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nccnc2)cc1 | 0 | SKVOYCWFAMLWLN-UHFFFAOYSA-N | 11,705,141 | cid is 11705141,compound_name is 6-((2-(2-chlorophenyl)-5-(4-(pyrazin-2-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine,cid_paras is 11705141,Molecular_Weight is 453.9,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 453.1356380,Monoisotopic_Mass... | CHEMBL1092000 | null | 217,586 |
[I][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Branch2] | Ic1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | NMVADCDYVIVWHB-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(I)c2)CCCCC1 | null |
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2] | FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 | KKUVYLRKCGXDSS-UHFFFAOYSA-N | null | null | CHEMBL583899 | null | 206,085 |
[Cl][C][S][C][=Branch2][Ring2][#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][C] | Clc1sc(cc1C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1)C | 0 | ZWXIWSLPGZVVNP-UHFFFAOYSA-N | null | null | CHEMBL1824352 | null | 334,060 |
[Cl][C][=C][C][C][C][Branch2][Ring2][O][N][=C][Branch2][Ring1][=N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][=Ring1][#Branch1][C][#N][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C | 0 | SSQLUPVACAMCTQ-UHFFFAOYSA-N | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=N1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=N][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC(C)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | PWQMRWXGOOXKPU-UHFFFAOYSA-N | null | null | null | COC(COC(C)C)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][C][C][Branch1][Ring2][C][O][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(COC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | AAAGFCUDAXPDAA-UHFFFAOYSA-O | null | null | null | COCC1CCN(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][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][NH2+1][C][C][C][Ring1][Ring1] | S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | 0 | AAAWKNFGNGANRE-UHFFFAOYSA-O | null | null | null | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)NS(=O)(=O)CCC2 | 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][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][O][C][NH2+1][C][C][NH2+1][C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)C(O)C1[NH2+]CC[NH2+]C1 | 0 | BBCDUUOCERVFDK-UHFFFAOYSA-P | null | null | null | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH2+]CC[NH2+]2)c1 | null |
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][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][=C][N][=C][Ring1][=Branch1] | Fc1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1 | 0 | PXUUVOWXCHBBOB-UHFFFAOYSA-N | null | null | CHEMBL2180024 | null | 367,691 |
[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][=C][C][=C][N][=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(Nc2cccnc2)CC1)c1cc(ccc1)C(C)(C)C | 0 | AZUSWKLIPKFZEM-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(Nc2cccnc2)CC1 | null |
[O][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][\C][=C][\C][Ring2][Ring1][Ring2][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | 0 | GBBLFQQTZWGDGP-GQCTYLIASA-O | null | null | null | Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)COCC=CCCNC2=O | null |
[N][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | n1ccc(cc1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1 | 0 | AQKMASIJQXIOKJ-UHFFFAOYSA-N | null | null | CHEMBL2177307 | null | 366,331 |
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