PC-Compounds ::= { { id { id cid 666412 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 4, 11, 10, 19, 7, 11, 7, 16, 18, 7, 8, 9, 10, 20, 13, 21, 14, 12, 15, 16, 14, 22, 23, 17, 24, 25, 18, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 51701, 10, -4 }, { 2938, 10, -3 }, { 38611, 10, -4 }, { 54791, 10, -4 }, { 2, 10, 0 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 55361, 10, -4 }, { 46701, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 2938, 10, -3 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 6073, 10, -3 }, { 46701, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 2318, 10, -3 }, { 2938, 10, -3 }, { 3558, 10, -3 } }, y { { 15036, 10, -4 }, { -30352, 10, -4 }, { 5526, 10, -4 }, { 5526, 10, -4 }, { 30171, 10, -4 }, { -10352, 10, -4 }, { -352, 10, -4 }, { -15352, 10, -4 }, { -15352, 10, -4 }, { -25352, 10, -4 }, { 15036, 10, -4 }, { 23126, 10, -4 }, { -25352, 10, -4 }, { -30352, 10, -4 }, { 32262, 10, -4 }, { 22081, 10, -4 }, { 40352, 10, -4 }, { 39307, 10, -4 }, { -40352, 10, -4 }, { -12252, 10, -4 }, { -12252, 10, -4 }, { -28452, 10, -4 }, { -36552, 10, -4 }, { 3291, 10, -3 }, { 16417, 10, -4 }, { 46016, 10, -4 }, { 44323, 10, -4 }, { -40352, 10, -4 }, { -46552, 10, -4 }, { -40352, 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, 5, 5, 6, 6, 8, 9, 10, 12, 12, 13, 15, 17 }, aid2 { 4, 11, 7, 11, 7, 16, 18, 8, 9, 10, 13, 14, 15, 16, 14, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 29, 10, 1 } }, { 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 0 }, { 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 '00000371C07330000000000000000000000000000001600000003C40 0000000000000001F000001E00040000000C04C19B063F9696181400A902337776008288293522 A029D8213E6CD88C2EFAC4FD9B8431A866C513C8E9C7B8D1120E00000100000000000000020000 000000000000000000'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 "3-(3-methoxyphenyl)-5-(3-pyridyl)-1,2,4-oxadiazole" }, { 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 "3-(3-methoxyphenyl)-5-(3-pyridinyl)-1,2,4-oxadiazole" }, { 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 "3-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-oxadiazole" }, { 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 "3-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-oxadiazole" }, { 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 "3-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-oxadiazole" }, { 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 "3-(3-methoxyphenyl)-5-(3-pyridyl)-1,2,4-oxadiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H11N3O2/c1-18-12-6-2-4-10(8-12)13-16-14(19-17- 13)11-5-3-7-15-9-11/h2-9H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DDVVNKRYLQKSGG-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 { 24, 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 "253.085126602" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H11N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.26" }, { 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(=C1)C2=NOC(=N2)C3=CN=CC=C3" }, { 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(=C1)C2=NOC(=N2)C3=CN=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 "2021.05.07" }, value fval { 61, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "253.085126602" } }, 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 } } }