PC-Compounds ::= { { id { id cid 56643000 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 11, 22, 26, 19, 7, 19, 29, 7, 10, 12, 11, 9, 10, 13, 11, 14, 15, 16, 17, 27, 18, 28, 20, 30, 21, 31, 18, 32, 33, 22, 23, 34, 23, 35, 24, 36, 25, 37, 26, 38, 39 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 61808, 10, -4 }, { 61808, 10, -4 }, { 34782, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 79407, 10, -4 }, { 79407, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 88468, 10, -4 }, { 88468, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 27166, 10, -4 }, { 35827, 10, -4 }, { 27166, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 79336, 10, -4 }, { 79336, 10, -4 }, { 39118, 10, -4 }, { 49856, 10, -4 }, { 35827, 10, -4 }, { 93825, 10, -4 }, { 93825, 10, -4 }, { 35827, 10, -4 }, { 21797, 10, -4 }, { 21797, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { 26012, 10, -4 }, { -13988, 10, -4 }, { -28933, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { 11012, 10, -4 }, { 1012, 10, -4 }, { 11012, 10, -4 }, { 1012, 10, -4 }, { 16012, 10, -4 }, { -3988, 10, -4 }, { 16012, 10, -4 }, { 16359, 10, -4 }, { -4334, 10, -4 }, { 26012, 10, -4 }, { 11012, 10, -4 }, { 1122, 10, -3 }, { 804, 10, -4 }, { -13988, 10, -4 }, { 31012, 10, -4 }, { 16012, 10, -4 }, { -18988, 10, -4 }, { 26012, 10, -4 }, { -14921, 10, -4 }, { -22352, 10, -4 }, { -31012, 10, -4 }, { 22558, 10, -4 }, { -10534, 10, -4 }, { -888, 10, -4 }, { 29112, 10, -4 }, { 4812, 10, -4 }, { 14341, 10, -4 }, { -2317, 10, -4 }, { 37212, 10, -4 }, { 12912, 10, -4 }, { 29112, 10, -4 }, { -8856, 10, -4 }, { -21704, 10, -4 }, { -36676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 9, 12, 12, 13, 14, 15, 16, 17, 20, 21, 22, 24, 25 }, aid2 { 22, 26, 9, 13, 14, 15, 16, 17, 18, 20, 21, 18, 23, 23, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 632, 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 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 '00000371C07A38000000000000000000000000000001200000003060 8000000000000081D000001E00100000000C0CA19802300482C004408802AD52D0028208002420 00088801C60CC80E263284B53F873928E4C41198A9C7999FC28E80000000001000000000000000 200000000000000000'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-(1,4-dioxo-3-phenyl-2-naphthyl)furan-2-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-(1,4-dioxo-3-phenyl-2-naphthalenyl)-2-furancarboxamide" }, { 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-(1,4-dioxo-3-phenylnaphthalen-2-yl)furan-2-carbox amide" }, { 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-(1,4-dioxo-3-phenylnaphthalen-2-yl)furan-2-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-[1,4-bis(oxidanylidene)-3-phenyl-naphthalen-2-yl]furan-2 -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-(1,4-diketo-3-phenyl-2-naphthyl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H13NO4/c23-19-14-9-4-5-10-15(14)20(24)18(17(19 )13-7-2-1-3-8-13)22-21(25)16-11-6-12-26-16/h1-12H,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YYXUXKMDBSHMOQ-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 { 35, 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 "343.08445790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H13NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "343.3" }, { 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)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=CO4" }, { 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)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=CO4" }, { 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 { 764, 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 "343.08445790" } }, count { heavy-atom 26, 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 } } }