PC-Compounds ::= { { id { id cid 4898462 }, 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, 36, 37 }, element { o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 4, 12, 10, 14, 15, 8, 9, 8, 15, 9, 34, 9, 11, 15, 13, 11, 17, 25, 13, 19, 26, 16, 18, 20, 21, 18, 27, 28, 29, 30, 31, 22, 32, 23, 33, 24, 35, 24, 36, 37 }, order { single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 15, right 11, rtop 10, rbottom 25, parity any, type planar } }, 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, 36, 37 }, conformers { { x { { 9301, 10, -3 }, { 47861, 10, -4 }, { 57567, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 74888, 10, -4 }, { 48907, 10, -4 }, { 57567, 10, -4 }, { 98846, 10, -4 }, { 9301, 10, -3 }, { 3808, 10, -3 }, { 66227, 10, -4 }, { 34013, 10, -4 }, { 39771, 10, -4 }, { 3308, 10, -3 }, { 108846, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 57567, 10, -4 }, { 94936, 10, -4 }, { 38482, 10, -4 }, { 26914, 10, -4 }, { 108846, 10, -4 }, { 115046, 10, -4 }, { 108846, 10, -4 }, { 46056, 10, -4 }, { 20423, 10, -4 }, { 69518, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 } }, y { { -13713, 10, -4 }, { -72, 10, -3 }, { 4335, 10, -4 }, { -10665, 10, -4 }, { 4335, 10, -4 }, { -25665, 10, -4 }, { -10665, 10, -4 }, { -665, 10, -4 }, { -15665, 10, -4 }, { -10665, 10, -4 }, { -15665, 10, -4 }, { -5665, 10, -4 }, { 2382, 10, -4 }, { 1359, 10, -4 }, { -665, 10, -4 }, { 10494, 10, -4 }, { -14733, 10, -4 }, { -7301, 10, -4 }, { -5665, 10, -4 }, { 18585, 10, -4 }, { 1154, 10, -3 }, { 2772, 10, -3 }, { 20675, 10, -4 }, { 28765, 10, -4 }, { -21865, 10, -4 }, { 8275, 10, -4 }, { -20797, 10, -4 }, { -7949, 10, -4 }, { -11865, 10, -4 }, { -5665, 10, -4 }, { 535, 10, -4 }, { 17936, 10, -4 }, { 6524, 10, -4 }, { -28765, 10, -4 }, { 32736, 10, -4 }, { 21323, 10, -4 }, { 34429, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 10, 14, 16, 16, 17, 20, 21, 22, 23 }, aid2 { 10, 14, 11, 17, 18, 20, 21, 18, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 658, 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 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 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 "2021.05.07" }, value binary '00000371C07B30000000000000000000000000000001220000003040 0000000000004001C000001E00140000000C04819800330482500440A802A3723400820801A420 002988013608D80C263A847D1A863920A4C01188A98788C8F08E00000000000000000000000000 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 "7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxazolo[ 2,3-a]pyrimidin-5-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 "7-imino-2-methyl-6-[(5-phenyl-2-furanyl)methylidene]-5-iso xazolo[2,3-a]pyrimidinone" }, { 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 "7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2] oxazolo[2,3-a]pyrimidin-5-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 "7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methylidene]-[1,2] oxazolo[2,3-a]pyrimidin-5-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 "7-azanylidene-2-methyl-6-[(5-phenylfuran-2-yl)methylidene] -[1,2]oxazolo[2,3-a]pyrimidin-5-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 "7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxazolo[ 2,3-a]pyrimidin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13N3O3/c1-11-9-16-20-18(22)14(17(19)21(16)24- 11)10-13-7-8-15(23-13)12-5-3-2-4-6-12/h2-10,19H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "USRWAOOQISZBGA-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 { 28, 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 "319.09569129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "319.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4)C(=N)N2O1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4)C(=N)N2O1" }, { 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 { 789, 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 "319.09569129" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }