PC-Compounds ::= { { id { id cid 2032749 }, 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 25, rbottom 10, parity opposite, 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 { { 109766, 10, -4 }, { 56527, 10, -4 }, { 74323, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 91643, 10, -4 }, { 65662, 10, -4 }, { 74323, 10, -4 }, { 115602, 10, -4 }, { 109766, 10, -4 }, { 49836, 10, -4 }, { 82983, 10, -4 }, { 3989, 10, -3 }, { 64617, 10, -4 }, { 54836, 10, -4 }, { 125602, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 74323, 10, -4 }, { 111692, 10, -4 }, { 69225, 10, -4 }, { 52314, 10, -4 }, { 125602, 10, -4 }, { 131802, 10, -4 }, { 125602, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 97012, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { -1497, 10, -4 }, { -2517, 10, -4 }, { 1655, 10, -3 }, { 155, 10, -3 }, { 1655, 10, -3 }, { -1345, 10, -3 }, { 155, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { 155, 10, -3 }, { -345, 10, -3 }, { 655, 10, -3 }, { 14597, 10, -4 }, { 4914, 10, -4 }, { 1155, 10, -3 }, { 3869, 10, -4 }, { 11495, 10, -4 }, { 13574, 10, -4 }, { 655, 10, -3 }, { 11959, 10, -4 }, { -5267, 10, -4 }, { 10914, 10, -4 }, { -6312, 10, -4 }, { 1778, 10, -4 }, { -965, 10, -3 }, { 2049, 10, -3 }, { 15644, 10, -4 }, { 19238, 10, -4 }, { 35, 10, -3 }, { 655, 10, -3 }, { 1275, 10, -3 }, { 17623, 10, -4 }, { -10283, 10, -4 }, { -1655, 10, -3 }, { 1593, 10, -3 }, { -11976, 10, -4 }, { 113, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 14, 16, 16, 17, 20, 21, 22, 23 }, aid2 { 10, 14, 17, 18, 20, 21, 18, 22, 23, 24, 24 } } } } } }, 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 { 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 "2021.10.14" }, 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 "2021.10.14" }, 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 '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 "2021.10.14" }, value sval "(6Z)-7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxa zolo[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 "2021.10.14" }, value sval "(6Z)-7-imino-2-methyl-6-[(5-phenyl-2-furanyl)methylidene]- 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 "2021.10.14" }, value sval "(6Z)-7-imino-2-methyl-6-[(5-phenylfuran-2-yl)methyl idene]-[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 "2021.10.14" }, value sval "(6Z)-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 "2021.10.14" }, value sval "(6Z)-7-azanylidene-2-methyl-6-[(5-phenylfuran-2-yl)methyli dene]-[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 "2021.10.14" }, value sval "(6Z)-7-imino-2-methyl-6-[(5-phenyl-2-furyl)methylene]isoxa zolo[2,3-a]pyrimidin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, 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/b14-10-,19-17?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "USRWAOOQISZBGA-TUALIXKCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.09569129" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H13N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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 "2021.10.14" }, value sval "CC1=CC2=NC(=O)/C(=C\C3=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 "2021.10.14" }, value fval { 789, 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 "319.09569129" } }, count { heavy-atom 24, 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 } } }