PC-Compounds ::= { { id { id cid 46944083 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 6, 11, 14, 14, 17, 30, 16, 21, 6, 7, 9, 8, 10, 11, 12, 14, 13, 25, 15, 16, 26, 13, 27, 28, 18, 29, 31, 19, 20, 21, 32, 22, 33, 23, 34, 35, 24, 36, 24, 37, 38 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54978, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 51871, 10, -4 }, { 2866, 10, -3 }, { 71441, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 64763, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 67479, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 72475, 10, -4 }, { 23291, 10, -4 }, { 45804, 10, -4 }, { 77508, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 66689, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 1171, 10, -4 }, { -15782, 10, -4 }, { -15782, 10, -4 }, { 43719, 10, -4 }, { 14218, 10, -4 }, { 4219, 10, -4 }, { 17266, 10, -4 }, { -781, 10, -4 }, { 19218, 10, -4 }, { 26771, 10, -4 }, { 9219, 10, -4 }, { 4219, 10, -4 }, { 14218, 10, -4 }, { -10782, 10, -4 }, { 28833, 10, -4 }, { 34214, 10, -4 }, { -25782, 10, -4 }, { 38338, 10, -4 }, { -30782, 10, -4 }, { -30782, 10, -4 }, { 45782, 10, -4 }, { -40782, 10, -4 }, { -40782, 10, -4 }, { -45782, 10, -4 }, { 25418, 10, -4 }, { 9219, 10, -4 }, { 1119, 10, -4 }, { 17318, 10, -4 }, { 24219, 10, -4 }, { -12682, 10, -4 }, { 32936, 10, -4 }, { 39617, 10, -4 }, { -27682, 10, -4 }, { -27682, 10, -4 }, { 51675, 10, -4 }, { -43882, 10, -4 }, { -43882, 10, -4 }, { -51982, 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, 4, 4, 5, 5, 5, 6, 7, 8, 9, 10, 10, 12, 15, 17, 17, 18, 19, 20, 22, 23 }, aid2 { 6, 11, 16, 21, 6, 7, 9, 8, 11, 12, 13, 15, 16, 13, 18, 19, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 435, 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 3 }, { 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 3 }, { 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 '00000371C07B30000000000000000000000000000001200000003C60 8000000000004801FC00001E00100000000C0CE19A063CC6D2C81440A802BD77D4008288203522 2008D8213C6CD80C26FECCB59B863968E6F411C8E987BCD9F28E80000200000800000000040000 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-phenyl-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-phenyl-3-(3-pyridinyl)-7-benzofurancarboxamide" }, { 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-phenyl-3-pyridin-3-yl-1-benzofuran-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-phenyl-3-pyridin-3-yl-1-benzofuran-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-phenyl-3-pyridin-3-yl-1-benzofuran-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 "N-phenyl-3-(3-pyridyl)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/C20H14N2O2/c23-20(22-15-7-2-1-3-8-15)17-10-4-9-16 -18(13-24-19(16)17)14-6-5-11-21-12-14/h1-13H,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQGLPZWEWBVHIQ-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 { 37, 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 "314.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=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 "C1=CC=C(C=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=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 { 551, 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 "314.105527694" } }, count { heavy-atom 24, 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 } } }