PC-Compounds ::= { { id { id cid 2745567 }, 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 }, element { cl, o, n, n, n, 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, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 3, 9, 7, 5, 8, 25, 17, 7, 8, 9, 10, 11, 12, 13, 14, 17, 19, 20, 21, 22, 15, 23, 16, 24, 18, 26, 18, 27, 28 }, order { single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 2366, 10, -3 }, { 2057, 10, -3 }, { 54351, 10, -4 }, { 62441, 10, -4 }, { 3675, 10, -3 }, { 2866, 10, -3 }, { 46261, 10, -4 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 49351, 10, -4 }, { 39538, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 59351, 10, -4 }, { 2866, 10, -3 }, { 45707, 10, -4 }, { 44554, 10, -4 }, { 43182, 10, -4 }, { 34522, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 54351, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 62995, 10, -4 } }, y { { -31739, 10, -4 }, { 23649, 10, -4 }, { 14139, 10, -4 }, { 16926, 10, -4 }, { 11048, 10, -4 }, { 14139, 10, -4 }, { 8261, 10, -4 }, { 11048, 10, -4 }, { 23649, 10, -4 }, { -1739, 10, -4 }, { 1538, 10, -4 }, { 31739, 10, -4 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { -16739, 10, -4 }, { -16739, 10, -4 }, { 1538, 10, -4 }, { -21739, 10, -4 }, { -3478, 10, -4 }, { 28095, 10, -4 }, { 36755, 10, -4 }, { 35384, 10, -4 }, { -3639, 10, -4 }, { -3639, 10, -4 }, { 23126, 10, -4 }, { -19839, 10, -4 }, { -19839, 10, -4 }, { -3478, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 4, 5, 6, 6, 8, 10, 10, 11, 13, 14, 15, 16 }, aid2 { 3, 9, 7, 5, 8, 17, 7, 9, 11, 13, 14, 17, 15, 16, 18, 18 } } } } } }, 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 { 283, 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 2 }, { 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 '00000371C0732000040000000000000000000000000162C000003000 0000000000000001F000001E021C0000000C0EC19E243E8490730000AB03B477420092040024A7 0038B921346EDA0826BA81D7D380B58066D81908C94798D9E08E04000000000000000800000000 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 "3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)isoxazole" }, { 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 "3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)isoxazole" }, { 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 "3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)-1,2 -oxazole" }, { 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 "3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)-1,2-oxazole" }, { 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 "3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)-1,2-oxazole" }, { 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 "3-(4-chlorophenyl)-5-methyl-4-(1H-pyrazol-5-yl)isoxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H10ClN3O/c1-8-12(11-6-7-15-16-11)13(17-18-8)9- 2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XHCYGHSYBRUUGN-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "259.0512396" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H10ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "259.69" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)C3=CC=NN3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)C3=CC=NN3" }, { 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 { 547, 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 "259.0512396" } }, count { heavy-atom 18, 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 } } }