PC-Compounds ::= { { id { id cid 49778835 }, 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 }, element { o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 8, 13, 15, 21, 28, 23, 29, 12, 15, 36, 24, 27, 8, 9, 11, 10, 13, 16, 14, 15, 18, 30, 17, 31, 32, 33, 18, 34, 22, 24, 19, 20, 35, 21, 37, 25, 38, 23, 26, 39, 25, 40, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, 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 }, conformers { { x { { 90084, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 89619, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 9592, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 102976, 10, -4 }, { 3732, 10, -3 }, { 86512, 10, -4 }, { 45981, 10, -4 }, { 106082, 10, -4 }, { 99404, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 10212, 10, -3 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 57932, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 45981, 10, -4 }, { 112149, 10, -4 }, { 10133, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 6171, 10, -4 }, { -10782, 10, -4 }, { -20782, 10, -4 }, { -40782, 10, -4 }, { -10782, 10, -4 }, { 48719, 10, -4 }, { 19218, 10, -4 }, { 9219, 10, -4 }, { 22266, 10, -4 }, { 4219, 10, -4 }, { 24218, 10, -4 }, { -20782, 10, -4 }, { 14218, 10, -4 }, { 9219, 10, -4 }, { -5781, 10, -4 }, { 31771, 10, -4 }, { -25782, 10, -4 }, { 19218, 10, -4 }, { -20782, 10, -4 }, { -35782, 10, -4 }, { -25782, 10, -4 }, { 33833, 10, -4 }, { -35782, 10, -4 }, { 39214, 10, -4 }, { -40782, 10, -4 }, { 43338, 10, -4 }, { 50782, 10, -4 }, { -25782, 10, -4 }, { -50782, 10, -4 }, { 30418, 10, -4 }, { -26608, 10, -4 }, { -19705, 10, -4 }, { 14218, 10, -4 }, { 6119, 10, -4 }, { 22318, 10, -4 }, { -7681, 10, -4 }, { -14582, 10, -4 }, { -38882, 10, -4 }, { 29219, 10, -4 }, { 37936, 10, -4 }, { -46982, 10, -4 }, { 44617, 10, -4 }, { 56675, 10, -4 }, { -20412, 10, -4 }, { -28882, 10, -4 }, { -31151, 10, -4 }, { -50782, 10, -4 }, { -56982, 10, -4 }, { -50782, 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, 7, 8, 9, 10, 11, 14, 16, 16, 17, 17, 19, 20, 21, 22, 23, 26 }, aid2 { 8, 13, 24, 27, 8, 9, 11, 10, 13, 14, 18, 18, 22, 24, 19, 20, 21, 25, 23, 26, 25, 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 { 545, 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 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 '00000371E07B38000000000000000000000000000001200000003C60 8000000000004801FC00001E00100000000C04E19A063E86D2C81440A802B977D4008288203522 2008D8A13EECD80D26FECCB59B86396AE6E611CAE987BCD9F28EA0000300000840004000060000 108000000000000000'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-[(3,4-dimethoxyphenyl)methyl]-3-(3-pyridyl)benzofuran-7- 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-[(3,4-dimethoxyphenyl)methyl]-3-(3-pyridinyl)-7-benzofur ancarboxamide" }, { 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-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1-be nzofuran-7-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-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1-benzofura n-7-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-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1-benzofura n-7-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 "3-(3-pyridyl)-N-veratryl-benzofuran-7-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/C23H20N2O4/c1-27-20-9-8-15(11-21(20)28-2)12-25-23 (26)18-7-3-6-17-19(14-29-22(17)18)16-5-4-10-24-13-16/h3-11,13-14H,12H2,1-2H3,( H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JFJPHFGNNOUNGZ-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 { 36, 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 "388.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CN=CC=C4)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 { 736, 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 "388.14230712" } }, count { heavy-atom 29, 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 } } }