PC-Compounds ::= { { id { id cid 5329849 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 9, 4, 9, 21, 9, 13, 8, 10, 7, 13, 8, 11, 16, 14, 15, 20, 12, 22, 12, 23, 24, 25, 17, 26, 18, 27, 28, 29, 30, 19, 31, 19, 32, 33 }, order { single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 47026, 10, -4 }, { 3732, 10, -3 }, { 55116, 10, -4 }, { 3732, 10, -3 }, { 56808, 10, -4 }, { 2866, 10, -3 }, { 60875, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 61808, 10, -4 }, { 7082, 10, -3 }, { 54997, 10, -4 }, { 2, 10, 0 }, { 74888, 10, -4 }, { 59064, 10, -4 }, { 6901, 10, -3 }, { 23291, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 67974, 10, -4 }, { 74464, 10, -4 }, { 48831, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 81054, 10, -4 }, { 5542, 10, -3 }, { 71531, 10, -4 } }, y { { 773, 10, -3 }, { -7215, 10, -4 }, { -6283, 10, -4 }, { -17215, 10, -4 }, { 9809, 10, -4 }, { -32215, 10, -4 }, { 18944, 10, -4 }, { -22215, 10, -4 }, { -2215, 10, -4 }, { -22215, 10, -4 }, { -37215, 10, -4 }, { -32215, 10, -4 }, { 1149, 10, -4 }, { 1999, 10, -3 }, { 27035, 10, -4 }, { -37215, 10, -4 }, { 29125, 10, -4 }, { 3617, 10, -3 }, { 37215, 10, -4 }, { -19115, 10, -4 }, { -4115, 10, -4 }, { -19115, 10, -4 }, { -43415, 10, -4 }, { -35315, 10, -4 }, { 501, 10, -4 }, { 14974, 10, -4 }, { 26386, 10, -4 }, { -31846, 10, -4 }, { -40315, 10, -4 }, { -42585, 10, -4 }, { 29773, 10, -4 }, { 41186, 10, -4 }, { 42879, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 5, 6, 6, 7, 7, 10, 11, 14, 15, 17, 18 }, aid2 { 5, 9, 9, 13, 8, 10, 13, 8, 11, 14, 15, 12, 12, 17, 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 { 278, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371C07B20000000000000000000000000000001600000003060 0000000000000001D000001E00100000000C0CC19A043FD492C81440A802B47774048288293F42 2009D801AB6CC98E2632C0BDB98D31086CD60358E9A798C8A08E00000040000000000000008000 000000000000000000'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 "N-(m-tolyl)-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 "2021.10.14" }, value sval "N-(3-methylphenyl)-5-phenyl-2-oxazolamine" }, { 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 "N-(3-methylphenyl)-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 "2021.10.14" }, value sval "N-(3-methylphenyl)-5-phenyl-1,3-oxazol-2-amine" }, { 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 "N-(3-methylphenyl)-5-phenyl-1,3-oxazol-2-amine" }, { 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 "m-tolyl-(5-phenyloxazol-2-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H14N2O/c1-12-6-5-9-14(10-12)18-16-17-11-15(19- 16)13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XLGKHWGSIZWZNN-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 { 42, 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 "250.110613074" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H14N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)NC2=NC=C(O2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)NC2=NC=C(O2)C3=CC=CC=C3" }, { 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 { 381, 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 "250.110613074" } }, count { heavy-atom 19, 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 } } }