PC-Compounds ::= { { id { id cid 57891737 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 29, 20, 30, 14, 28, 10, 11, 14, 10, 21, 14, 22, 38, 9, 11, 12, 10, 13, 32, 15, 16, 18, 33, 17, 34, 19, 35, 20, 21, 36, 20, 37, 39, 23, 24, 26, 40, 27, 41, 26, 27, 28, 42, 43, 31, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 39639, 10, -4 }, { 59209, 10, -4 }, { 43211, 10, -4 }, { 65422, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 46318, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 56103, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 56103, 10, -4 }, { 68994, 10, -4 }, { 75673, 10, -4 }, { 59209, 10, -4 }, { 72101, 10, -4 }, { 42746, 10, -4 }, { 68994, 10, -4 }, { 81886, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 37144, 10, -4 }, { 63815, 10, -4 }, { 14631, 10, -4 }, { 68848, 10, -4 }, { 63815, 10, -4 }, { 14631, 10, -4 }, { 76707, 10, -4 }, { 50036, 10, -4 }, { 81739, 10, -4 }, { 55069, 10, -4 }, { 48639, 10, -4 }, { 44672, 10, -4 }, { 36852, 10, -4 }, { 70273, 10, -4 }, { 75061, 10, -4 }, { 67716, 10, -4 }, { 80607, 10, -4 }, { 87953, 10, -4 }, { 83164, 10, -4 } }, y { { 48758, 10, -4 }, { 52883, 10, -4 }, { -18181, 10, -4 }, { -58264, 10, -4 }, { -1233, 10, -4 }, { -3185, 10, -4 }, { -128, 10, -2 }, { 14862, 10, -4 }, { 11815, 10, -4 }, { 1815, 10, -4 }, { 6815, 10, -4 }, { 24367, 10, -4 }, { 16815, 10, -4 }, { -10738, 10, -4 }, { 3181, 10, -3 }, { 2643, 10, -3 }, { 41316, 10, -4 }, { 11815, 10, -4 }, { 35935, 10, -4 }, { 43378, 10, -4 }, { 1815, 10, -4 }, { -22305, 10, -4 }, { -24367, 10, -4 }, { -29748, 10, -4 }, { -41316, 10, -4 }, { -33872, 10, -4 }, { -39253, 10, -4 }, { -50821, 10, -4 }, { 58264, 10, -4 }, { 54945, 10, -4 }, { -52883, 10, -4 }, { 6815, 10, -4 }, { 23015, 10, -4 }, { 30532, 10, -4 }, { 21815, 10, -4 }, { 14915, 10, -4 }, { 37213, 10, -4 }, { -8185, 10, -4 }, { -1285, 10, -4 }, { -19753, 10, -4 }, { -2847, 10, -3 }, { -35151, 10, -4 }, { -43868, 10, -4 }, { 56338, 10, -4 }, { 64157, 10, -4 }, { 6019, 10, -3 }, { 48878, 10, -4 }, { 56224, 10, -4 }, { 61012, 10, -4 }, { -5895, 10, -3 }, { -54162, 10, -4 }, { -46816, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 9, 12, 12, 13, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 25 }, aid2 { 10, 11, 10, 21, 9, 11, 10, 13, 15, 16, 18, 17, 19, 20, 21, 20, 23, 24, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 636, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000C0CC19B063FF6DFCC1400A802B67774008288293522 A009D8213EECD88D2EF2C4BD9B84312A6CD713CAE9A798D9F29EA8000100000040005000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]py ridine-1-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-1-pyrrolo[2,3-b ]pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2 ,3-b]pyridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]py ridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(3,4-dimethoxyphenyl)-N-(4-ethanoylphenyl)pyrrolo[2,3-b] pyridine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]py ridine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H21N3O4/c1-15(28)16-6-9-18(10-7-16)26-24(29)27 -14-20(19-5-4-12-25-23(19)27)17-8-11-21(30-2)22(13-17)31-3/h4-14H,1-3H3,(H,26, 29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ONKALGRDVZDRQO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)N2C=C(C3=C2N=CC=C3)C4=CC(=C(C=C4) OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)N2C=C(C3=C2N=CC=C3)C4=CC(=C(C=C4) OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 824, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.15320616" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }