PC-Compounds ::= { { id { id cid 56603970 }, 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 }, element { cl, 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, h, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 9, 10, 21, 6, 9, 22, 9, 12, 10, 11, 8, 12, 13, 14, 15, 16, 23, 24, 18, 25, 19, 26, 17, 27, 17, 28, 29, 20, 30, 20, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 95083, 10, -4 }, { 41056, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 49146, 10, -4 }, { 3135, 10, -3 }, { 50837, 10, -4 }, { 54904, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 55837, 10, -4 }, { 6485, 10, -3 }, { 49027, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 68917, 10, -4 }, { 53094, 10, -4 }, { 63039, 10, -4 }, { 5369, 10, -4 }, { 25981, 10, -4 }, { 4538, 10, -3 }, { 62003, 10, -4 }, { 68494, 10, -4 }, { 42861, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 75083, 10, -4 }, { 4945, 10, -3 }, { 65561, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 40647, 10, -4 }, { 51145, 10, -4 }, { 262, 10, -2 }, { 362, 10, -2 }, { 37133, 10, -4 }, { 262, 10, -2 }, { 53224, 10, -4 }, { 6236, 10, -3 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 44564, 10, -4 }, { 63405, 10, -4 }, { 7045, 10, -3 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 7254, 10, -3 }, { 79585, 10, -4 }, { 80631, 10, -4 }, { 212, 10, -2 }, { 393, 10, -2 }, { 243, 10, -2 }, { 43916, 10, -4 }, { 58389, 10, -4 }, { 69802, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 73189, 10, -4 }, { 84601, 10, -4 }, { 86295, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 8, 8, 10, 11, 13, 14, 15, 16, 18, 19 }, aid2 { 7, 9, 9, 12, 10, 11, 12, 13, 14, 15, 16, 18, 19, 17, 17, 20, 20 } } } } } }, charge -1, 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 { 294, 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 4 }, { 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 '00000371C07B30000400000000000000000000000001600000003060 0000000000000001D000001E00100000000C0CC19A063FD692C81440A802B47774048288293F62 2009D801AF6CC98E2632C4BDBB8D31286CD61358E9A798C8A08E00000000000010000000000000 002000000000000000'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-(2-methoxyphenyl)-5-phenyl-oxazol-2-amine;chloride" }, { 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-(2-methoxyphenyl)-5-phenyl-2-oxazolamine;chloride" }, { 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-(2-methoxyphenyl)-5-phenyl-1,3-oxazol-2-amine;chl oride" }, { 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-(2-methoxyphenyl)-5-phenyl-1,3-oxazol-2-amine;chloride" }, { 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-(2-methoxyphenyl)-5-phenyl-1,3-oxazol-2-amine;chloride" }, { 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 "(2-methoxyphenyl)-(5-phenyloxazol-2-yl)amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H14N2O2.ClH/c1-19-14-10-6-5-9-13(14)18-16-17-1 1-15(20-16)12-7-3-2-4-8-12;/h2-11H,1H3,(H,17,18);1H/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IHXLWHUWFVFLCY-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.0743804" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14ClN2O2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.75" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1NC2=NC=C(O2)C3=CC=CC=C3.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1NC2=NC=C(O2)C3=CC=CC=C3.[Cl-]" }, { 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 "301.0743804" } }, count { heavy-atom 21, 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 2, tautomers -1 } } }