PC-Compounds ::= { { id { id cid 776361 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 4, 7, 12, 9, 17, 23, 11, 6, 7, 11, 9, 12, 8, 10, 15, 13, 12, 16, 14, 14, 21, 22, 18, 24, 19, 25, 20, 26, 27, 19, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 43009, 10, -4 }, { 4666, 10, -3 }, { 29176, 10, -4 }, { 33073, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 20574, 10, -4 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 2069, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 34581, 10, -4 }, { 64188, 10, -4 }, { 64188, 10, -4 }, { 14482, 10, -4 }, { 18387, 10, -4 }, { 78678, 10, -4 }, { 78678, 10, -4 }, { 2689, 10, -3 }, { 20762, 10, -4 }, { 1449, 10, -3 } }, y { { -27246, 10, -4 }, { 11997, 10, -4 }, { 12343, 10, -4 }, { -27442, 10, -4 }, { -13003, 10, -4 }, { -3003, 10, -4 }, { -18003, 10, -4 }, { -13003, 10, -4 }, { 2344, 10, -4 }, { -3003, 10, -4 }, { -1835, 10, -3 }, { 1997, 10, -4 }, { -2795, 10, -4 }, { -13211, 10, -4 }, { -1835, 10, -3 }, { 2344, 10, -4 }, { 17443, 10, -4 }, { -13211, 10, -4 }, { -2795, 10, -4 }, { 27442, 10, -4 }, { 326, 10, -4 }, { -16332, 10, -4 }, { 1538, 10, -3 }, { -24549, 10, -4 }, { 8543, 10, -4 }, { 1859, 10, -3 }, { 11642, 10, -4 }, { -16332, 10, -4 }, { 326, 10, -4 }, { 2737, 10, -3 }, { 33642, 10, -4 }, { 27514, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 5, 5, 5, 6, 8, 8, 9, 10, 11, 13, 15, 16, 18 }, aid2 { 4, 7, 11, 6, 7, 11, 9, 10, 15, 13, 16, 14, 14, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 4, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371C07B30000000000000000000000000000001600000003060 C0000000000058C1F400001E00140000000C0CC19E0432C4F2D00000A903A47242008200002522 002898A13C6CDA0826BAC0959384318866D019C8C9C7BFC8F08E80008040001200008001068000 340000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "10-(ethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16] hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "10-(ethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16] hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "10-(ethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "10-(ethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16] hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "10-(ethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16] hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "10-(ethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16] hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12N2O2/c1-2-17-11-7-8-12-14-13(11)15(19)9-5-3 -4-6-10(9)16(14)20-18-12/h3-8,17H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HUALQAGSQPUHSR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.089877630" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 551, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "264.089877630" } }, count { heavy-atom 20, 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 } } }