PC-Compounds ::= { { id { id cid 52097257 }, 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, 38, 39, 40 }, element { cl, o, o, o, n, n, n, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 23, 5, 15, 11, 12, 17, 9, 10, 9, 17, 10, 40, 10, 14, 17, 16, 13, 18, 14, 19, 20, 21, 27, 16, 25, 28, 19, 29, 30, 23, 31, 24, 32, 23, 24, 26, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 17, right 14, rtop 12, rbottom 27, parity same, 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, 38, 39, 40 }, conformers { { x { { 36711, 10, -4 }, { 63533, 10, -4 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 3309, 10, -3 }, { 2809, 10, -3 }, { 38968, 10, -4 }, { 2809, 10, -3 }, { 69369, 10, -4 }, { 63533, 10, -4 }, { 3675, 10, -3 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 34901, 10, -4 }, { 48913, 10, -4 }, { 50724, 10, -4 }, { 40778, 10, -4 }, { 54791, 10, -4 }, { 79369, 10, -4 }, { 56602, 10, -4 }, { 22721, 10, -4 }, { 65459, 10, -4 }, { 19446, 10, -4 }, { 14103, 10, -4 }, { 28735, 10, -4 }, { 51435, 10, -4 }, { 60957, 10, -4 }, { 79369, 10, -4 }, { 85569, 10, -4 }, { 79369, 10, -4 }, { 51586, 10, -4 }, { 60246, 10, -4 }, { 61617, 10, -4 }, { 5078, 10, -3 } }, y { { -3992, 10, -3 }, { 21872, 10, -4 }, { 4042, 10, -4 }, { 3992, 10, -3 }, { 2492, 10, -3 }, { 3992, 10, -3 }, { 992, 10, -3 }, { 2492, 10, -3 }, { 3492, 10, -3 }, { 1992, 10, -3 }, { -5469, 10, -4 }, { 992, 10, -3 }, { -13559, 10, -4 }, { 1992, 10, -3 }, { 2992, 10, -3 }, { 37967, 10, -4 }, { 3492, 10, -3 }, { -5469, 10, -4 }, { 4042, 10, -4 }, { -22694, 10, -4 }, { -12514, 10, -4 }, { -29739, 10, -4 }, { -30784, 10, -4 }, { -20604, 10, -4 }, { 2992, 10, -3 }, { -37829, 10, -4 }, { 2302, 10, -3 }, { 4386, 10, -3 }, { -10485, 10, -4 }, { 5958, 10, -4 }, { -23342, 10, -4 }, { -6849, 10, -4 }, { -19956, 10, -4 }, { 2372, 10, -3 }, { 2992, 10, -3 }, { 3612, 10, -3 }, { -41474, 10, -4 }, { -42845, 10, -4 }, { -34185, 10, -4 }, { 682, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 12, 13, 13, 18, 20, 21, 22, 22 }, aid2 { 11, 12, 18, 19, 20, 21, 19, 23, 24, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 73, 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 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 '00000371C07B30000400000000000000000000000001220000003040 0000000000004001C000001E02140000000C06819820330482500440A802A3723400820801A425 00298801360AD80C263A857F1A863920A4C01188A98788C8F08E40000020000100008000004000 020000000000000000'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 "(6E)-6-[[5-(3-chloro-4-methyl-phenyl)-2-furyl]methylene]-7 -imino-2-methyl-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 "(6E)-6-[[5-(3-chloro-4-methylphenyl)-2-furanyl]methylidene ]-7-imino-2-methyl-5-isoxazolo[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 "(6E)-6-[[5-(3-chloro-4-methylphenyl)furan-2-yl]meth ylidene]-7-imino-2-methyl-[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 "(6E)-6-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene ]-7-imino-2-methyl-[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 "(6E)-7-azanylidene-6-[[5-(3-chloranyl-4-methyl-phenyl)fura n-2-yl]methylidene]-2-methyl-[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 "(6E)-6-[[5-(3-chloro-4-methyl-phenyl)-2-furyl]methylene]-7 -imino-2-methyl-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/C19H14ClN3O3/c1-10-3-4-12(8-15(10)20)16-6-5-13(25 -16)9-14-18(21)23-17(22-19(14)24)7-11(2)26-23/h3-9,21H,1-2H3/b14-9+,21-18?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NPFFVXNFFUTSPB-AZYSWTJUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "367.0723690" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14ClN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=CC=C(O2)C=C3C(=N)N4C(=NC3=O)C=C(O4)C)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=CC=C(O2)/C=C/3\C(=N)N4C(=NC3=O)C=C(O4)C) 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 { 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 "367.0723690" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }