PC-Compounds ::= { { id { id cid 2185539 }, 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, 41, 42, 43 }, element { o, o, o, o, o, o, 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, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 16, 23, 13, 17, 27, 17, 8, 8, 9, 12, 13, 26, 10, 14, 11, 17, 13, 15, 16, 28, 29, 30, 31, 32, 18, 33, 19, 20, 21, 22, 34, 24, 35, 25, 36, 23, 37, 38, 26, 39, 26, 40, 41, 42, 43 }, order { single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 10, lbottom 13, right 15, rtop 33, rbottom 18, 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, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 6588, 10, -3 }, { 48535, 10, -4 }, { 33014, 10, -4 }, { 21424, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 53147, 10, -4 }, { 2866, 10, -3 }, { 48147, 10, -4 }, { 38366, 10, -4 }, { 3732, 10, -3 }, { 63092, 10, -4 }, { 46456, 10, -4 }, { 52215, 10, -4 }, { 2866, 10, -3 }, { 6897, 10, -3 }, { 30934, 10, -4 }, { 2866, 10, -3 }, { 7897, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 8206, 10, -3 }, { 7397, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 25582, 10, -4 }, { 61384, 10, -4 }, { 68665, 10, -4 }, { 57879, 10, -4 }, { 54736, 10, -4 }, { 46551, 10, -4 }, { 23291, 10, -4 }, { 82615, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 87957, 10, -4 }, { 7397, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 29731, 10, -4 }, { 20974, 10, -4 }, { 21433, 10, -4 } }, y { { 28365, 10, -4 }, { -5404, 10, -4 }, { 34863, 10, -4 }, { 21992, 10, -4 }, { -41555, 10, -4 }, { -41555, 10, -4 }, { 11809, 10, -4 }, { -36555, 10, -4 }, { 2047, 10, -3 }, { 18391, 10, -4 }, { 8445, 10, -4 }, { 10764, 10, -4 }, { 4378, 10, -4 }, { 29605, 10, -4 }, { 3445, 10, -4 }, { 18854, 10, -4 }, { 25082, 10, -4 }, { -6555, 10, -4 }, { 18854, 10, -4 }, { -11555, 10, -4 }, { -11555, 10, -4 }, { 28365, 10, -4 }, { 34243, 10, -4 }, { -21555, 10, -4 }, { -21555, 10, -4 }, { -26555, 10, -4 }, { 41555, 10, -4 }, { 4804, 10, -4 }, { 8046, 10, -4 }, { 27083, 10, -4 }, { 35269, 10, -4 }, { 32127, 10, -4 }, { 6545, 10, -4 }, { 13838, 10, -4 }, { -8455, 10, -4 }, { -8455, 10, -4 }, { 30281, 10, -4 }, { 40443, 10, -4 }, { -24655, 10, -4 }, { -24655, 10, -4 }, { 46162, 10, -4 }, { 45703, 10, -4 }, { 36947, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 16, 18, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 16, 23, 19, 20, 21, 22, 24, 25, 23, 26, 26 } } } } } }, 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 { 685, 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 6 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B38000000000000000000000000000001220000003000 0000000000000001C000001E00040000000C0CE1980632CC831044408902ADD2DB008208002422 002888018E6CCA0E263284B5BB873928E4C61198E9C7BF91020E08000000000000001000000000 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 "methyl (4Z)-1-(2-furylmethyl)-2-methyl-4-[(4-nitrophenyl)methylene]-5-oxo-pyrrole-3- carboxylate" }, { 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 "(4Z)-1-(2-furanylmethyl)-2-methyl-4-[(4-nitrophenyl)methyl idene]-5-oxo-3-pyrrolecarboxylic acid methyl ester" }, { 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 "methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-ox opyrrole-3-carboxylate" }, { 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 "methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrol e-3-carboxylate" }, { 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 "methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxidanyli dene-pyrrole-3-carboxylate" }, { 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 "(4Z)-1-(2-furfuryl)-5-keto-2-methyl-4-(4-nitrobenzylidene) -2-pyrroline-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)16(10-13-5-7-14(8- 6-13)21(24)25)18(22)20(12)11-15-4-3-9-27-15/h3-10H,11H2,1-2H3/b16-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OKPRCZZOBQAZOL-YBEGLDIGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 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 "368.10083623" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H16N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N1CC3=CC=CO3)C(=O )OC" }, { 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(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)N1CC3=CC=CO3)C (=O)OC" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "368.10083623" } }, count { heavy-atom 27, 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 } } }