PC-Compounds ::= { { id { id cid 53610737 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 18, 8, 10, 11, 7, 11, 12, 6, 8, 10, 8, 21, 22, 10, 15, 16, 13, 14, 23, 17, 24, 17, 25, 18, 26, 19, 27, 28, 20, 20, 29, 30 }, order { single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 { { 2, 10, 0 }, { 45411, 10, -4 }, { 59954, 10, -4 }, { 44131, 10, -4 }, { 3232, 10, -3 }, { 2923, 10, -3 }, { 48198, 10, -4 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 50009, 10, -4 }, { 34186, 10, -4 }, { 45942, 10, -4 }, { 30118, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 35996, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 52505, 10, -4 }, { 53338, 10, -4 }, { 30542, 10, -4 }, { 49586, 10, -4 }, { 23952, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 33474, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -40442, 10, -4 }, { -4565, 10, -4 }, { 29216, 10, -4 }, { 22172, 10, -4 }, { 4946, 10, -4 }, { -4565, 10, -4 }, { 13036, 10, -4 }, { 4946, 10, -4 }, { -20442, 10, -4 }, { -10442, 10, -4 }, { 30262, 10, -4 }, { 23217, 10, -4 }, { 39397, 10, -4 }, { 32352, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { 40442, 10, -4 }, { -35442, 10, -4 }, { -35442, 10, -4 }, { -40442, 10, -4 }, { 8576, 10, -4 }, { 16503, 10, -4 }, { 18201, 10, -4 }, { 44413, 10, -4 }, { 33, 10, -1 }, { -22342, 10, -4 }, { -22342, 10, -4 }, { 46106, 10, -4 }, { -38542, 10, -4 }, { -46642, 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, 9, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 8, 10, 11, 12, 6, 8, 10, 15, 16, 13, 14, 17, 17, 18, 19, 20, 20 } } } } } }, 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 { 427, 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 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 '00000371C07330000400000000000000000000000001600000003040 0000000000000001C000001E02080000000C02C19A24300083000440AA02217650009200002C07 001A8821B80ED80A66B281B7399B310064CE0198A98798C8208E00000020000000000000004000 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 "1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridin -2-one" }, { 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 "1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyri dinone" }, { 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 "1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridin -2-one" }, { 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 "1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridin -2-one" }, { 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 "1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridin -2-one" }, { 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 "1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-pyri done" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H10ClN3O2/c15-11-5-3-4-10(8-11)14-17-16-12(20- 14)9-18-7-2-1-6-13(18)19/h1-8H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZYMJIAVFOPMTRS-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 { 2, 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 "287.0461543" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H10ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.70" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=O)N(C=C1)CC2=NN=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 "C1=CC(=O)N(C=C1)CC2=NN=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 { 592, 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 "287.0461543" } }, 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 } } }