PC-Compounds ::= { { id { id cid 55633519 }, 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, 53, 54 }, element { 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, c, h, h, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 10, 11, 15, 26, 8, 15, 16, 23, 26, 50, 29, 31, 8, 9, 10, 32, 33, 11, 13, 12, 14, 17, 34, 35, 18, 36, 19, 37, 20, 38, 39, 40, 41, 42, 43, 19, 44, 45, 21, 22, 23, 46, 24, 47, 25, 25, 48, 49, 27, 28, 29, 30, 51, 52, 31, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, 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, 53, 54 }, conformers { { x { { 46783, 10, -4 }, { 56103, 10, -4 }, { 1086, 10, -2 }, { 59674, 10, -4 }, { 95708, 10, -4 }, { 128635, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 105493, 10, -4 }, { 112171, 10, -4 }, { 109065, 10, -4 }, { 121957, 10, -4 }, { 115743, 10, -4 }, { 125528, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 61738, 10, -4 }, { 70494, 10, -4 }, { 70968, 10, -4 }, { 62249, 10, -4 }, { 70719, 10, -4 }, { 72988, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 77318, 10, -4 }, { 71532, 10, -4 }, { 87384, 10, -4 }, { 98203, 10, -4 }, { 93782, 10, -4 }, { 102998, 10, -4 }, { 123883, 10, -4 }, { 113817, 10, -4 }, { 129669, 10, -4 } }, y { { -24422, 10, -4 }, { 20188, 10, -4 }, { 13551, 10, -4 }, { 324, 10, -3 }, { 1984, 10, -4 }, { -8778, 10, -4 }, { -8327, 10, -4 }, { 1178, 10, -4 }, { -11375, 10, -4 }, { -16375, 10, -4 }, { -21375, 10, -4 }, { -16375, 10, -4 }, { -6375, 10, -4 }, { -26375, 10, -4 }, { 12745, 10, -4 }, { -4203, 10, -4 }, { -25035, 10, -4 }, { -11375, 10, -4 }, { -21375, 10, -4 }, { 14807, 10, -4 }, { 7364, 10, -4 }, { 24313, 10, -4 }, { 9427, 10, -4 }, { 26375, 10, -4 }, { 18932, 10, -4 }, { 4046, 10, -4 }, { -3397, 10, -4 }, { -12902, 10, -4 }, { -1335, 10, -4 }, { -20346, 10, -4 }, { -18283, 10, -4 }, { 7374, 10, -4 }, { 2051, 10, -4 }, { -14254, 10, -4 }, { -10269, 10, -4 }, { -175, 10, -4 }, { -32575, 10, -4 }, { -8344, 10, -4 }, { -8818, 10, -4 }, { -62, 10, -4 }, { -28135, 10, -4 }, { -30404, 10, -4 }, { -21935, 10, -4 }, { -8275, 10, -4 }, { -24475, 10, -4 }, { 1471, 10, -4 }, { 28927, 10, -4 }, { 32268, 10, -4 }, { 2021, 10, -3 }, { -391, 10, -3 }, { -14181, 10, -4 }, { 4558, 10, -4 }, { -26239, 10, -4 }, { -22898, 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 { 1, 1, 6, 6, 7, 7, 9, 9, 11, 13, 14, 18, 20, 20, 21, 22, 23, 24, 27, 27, 28, 30 }, aid2 { 10, 11, 29, 31, 9, 10, 11, 13, 14, 18, 19, 19, 21, 22, 23, 24, 25, 25, 28, 29, 30, 31 } } } } } }, 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 { 627, 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 4 }, { 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 6 }, { 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 '00000371E07B30000000000000000000000000000001200000003C60 8000000000004801FC00001E00100000000C0CC19A043EC6D3C81440A802B57754008288203522 2008D8213E6CD80C26FAC4F59B8639A8E6D611C8E9C7BCC9E08E80000040000800000000008000 100000000000000000'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-[3-[(2-ethylbenzofuran-3-yl)methyl-methyl-carbamoyl]phen yl]pyridine-3-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-[3-[[(2-ethyl-3-benzofuranyl)methyl-methylamino]-oxometh yl]phenyl]-3-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-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methylcarba moyl]phenyl]pyridine-3-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-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methylcarbamoyl]ph enyl]pyridine-3-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 "N-[3-[(2-ethyl-1-benzofuran-3-yl)methyl-methyl-carbamoyl]p henyl]pyridine-3-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-[3-[(2-ethylbenzofuran-3-yl)methyl-methyl-carbamoyl]phen yl]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H23N3O3/c1-3-22-21(20-11-4-5-12-23(20)31-22)16 -28(2)25(30)17-8-6-10-19(14-17)27-24(29)18-9-7-13-26-15-18/h4-15H,3,16H2,1-2H3 ,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ANPIHAWAXJNYET-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 { 39, 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 "413.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C2=CC=CC=C2O1)CN(C)C(=O)C3=CC(=CC=C3)NC(=O)C4=CN=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C2=CC=CC=C2O1)CN(C)C(=O)C3=CC(=CC=C3)NC(=O)C4=CN=CC =C4" }, { 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 { 754, 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 "413.17394160" } }, 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 } } }