PC-Compounds ::= { { id { id cid 67229778 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 16, 15, 17, 9, 15, 34, 15, 20, 6, 7, 9, 8, 12, 10, 26, 27, 11, 28, 29, 13, 11, 30, 14, 31, 14, 32, 33, 18, 35, 36, 19, 20, 37, 38, 39, 21, 22, 40, 23, 41, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 92868, 10, -4 }, { 47861, 10, -4 }, { 57567, 10, -4 }, { 39771, 10, -4 }, { 66227, 10, -4 }, { 66227, 10, -4 }, { 75167, 10, -4 }, { 75167, 10, -4 }, { 57567, 10, -4 }, { 84227, 10, -4 }, { 84227, 10, -4 }, { 57567, 10, -4 }, { 48907, 10, -4 }, { 48907, 10, -4 }, { 48907, 10, -4 }, { 101548, 10, -4 }, { 3808, 10, -3 }, { 110189, 10, -4 }, { 34013, 10, -4 }, { 3308, 10, -3 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 71121, 10, -4 }, { 79103, 10, -4 }, { 79103, 10, -4 }, { 71121, 10, -4 }, { 89585, 10, -4 }, { 57567, 10, -4 }, { 43537, 10, -4 }, { 43537, 10, -4 }, { 62936, 10, -4 }, { 105551, 10, -4 }, { 97581, 10, -4 }, { 107068, 10, -4 }, { 115546, 10, -4 }, { 113309, 10, -4 }, { 26914, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 23356, 10, -4 } }, y { { 168, 10, -2 }, { -7903, 10, -4 }, { 7042, 10, -4 }, { 6109, 10, -4 }, { 22042, 10, -4 }, { 32042, 10, -4 }, { 16695, 10, -4 }, { 37389, 10, -4 }, { 17042, 10, -4 }, { 21834, 10, -4 }, { 3225, 10, -3 }, { 37042, 10, -4 }, { 22042, 10, -4 }, { 32042, 10, -4 }, { 2042, 10, -4 }, { 21767, 10, -4 }, { -9982, 10, -4 }, { 16734, 10, -4 }, { -19118, 10, -4 }, { -1322, 10, -4 }, { -20163, 10, -4 }, { -27208, 10, -4 }, { -29298, 10, -4 }, { -36343, 10, -4 }, { -37389, 10, -4 }, { 11998, 10, -4 }, { 11905, 10, -4 }, { 42179, 10, -4 }, { 42086, 10, -4 }, { 35371, 10, -4 }, { 43242, 10, -4 }, { 18942, 10, -4 }, { 35142, 10, -4 }, { 3942, 10, -4 }, { 26501, 10, -4 }, { 26532, 10, -4 }, { 11376, 10, -4 }, { 13613, 10, -4 }, { 22091, 10, -4 }, { -674, 10, -4 }, { -15147, 10, -4 }, { -2656, 10, -3 }, { -29947, 10, -4 }, { -41359, 10, -4 }, { -43053, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 9, 12, 13, 17, 19, 19, 21, 22, 23, 24 }, aid2 { 15, 17, 15, 20, 6, 9, 12, 13, 14, 14, 20, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 461, 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 8000000000000081D000001E00100000000C0CE19A063FD492C81440A802B47774048288293F62 2009D801AB6CC98E2632C0BDB98F31086CD60358E9A7B8C8A08E80000040001200000000008000 240000000000000000'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-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-phenyl-oxazol-2- amine" }, { 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-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-phenyl-2-oxazola mine" }, { 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-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-phenyl-1, 3-oxazol-2-amine" }, { 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-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-phenyl-1,3-oxazo l-2-amine" }, { 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-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-phenyl-1,3-oxazo l-2-amine" }, { 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 "(7-ethoxy-5,8-dihydronaphthalen-1-yl)-(5-phenyloxazol-2-yl )amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N2O2/c1-2-24-17-12-11-15-9-6-10-19(18(15)13 -17)23-21-22-14-20(25-21)16-7-4-3-5-8-16/h3-10,12,14H,2,11,13H2,1H3,(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 "ISQLVLRXOPSVAO-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CCC2=C(C1)C(=CC=C2)NC3=NC=C(O3)C4=CC=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 "CCOC1=CCC2=C(C1)C(=CC=C2)NC3=NC=C(O3)C4=CC=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 { 473, 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 "332.152477885" } }, count { heavy-atom 25, 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 } } }