PC-Compounds ::= { { id { id cid 16195554 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, 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, 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, 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, 10, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 16, 21, 11, 36, 54, 36, 8, 8, 9, 11, 13, 35, 12, 14, 11, 12, 15, 37, 17, 18, 19, 20, 16, 38, 22, 23, 39, 24, 40, 28, 41, 29, 42, 26, 27, 26, 43, 25, 44, 25, 45, 36, 46, 31, 32, 30, 47, 30, 48, 49, 33, 50, 34, 51, 35, 52, 35, 53 }, order { single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 15, rtop 38, rbottom 16, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 64347, 10, -4 }, { 84918, 10, -4 }, { 75978, 10, -4 }, { 58657, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 67318, 10, -4 }, { 2866, 10, -3 }, { 59227, 10, -4 }, { 72318, 10, -4 }, { 75408, 10, -4 }, { 62318, 10, -4 }, { 67318, 10, -4 }, { 49717, 10, -4 }, { 78195, 10, -4 }, { 74128, 10, -4 }, { 75978, 10, -4 }, { 58657, 10, -4 }, { 47638, 10, -4 }, { 42285, 10, -4 }, { 63301, 10, -4 }, { 79128, 10, -4 }, { 75978, 10, -4 }, { 58657, 10, -4 }, { 67318, 10, -4 }, { 72437, 10, -4 }, { 54641, 10, -4 }, { 38127, 10, -4 }, { 32775, 10, -4 }, { 30696, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67318, 10, -4 }, { 58673, 10, -4 }, { 84361, 10, -4 }, { 81347, 10, -4 }, { 53288, 10, -4 }, { 52245, 10, -4 }, { 43574, 10, -4 }, { 85294, 10, -4 }, { 81347, 10, -4 }, { 53288, 10, -4 }, { 73726, 10, -4 }, { 36838, 10, -4 }, { 28167, 10, -4 }, { 24799, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 75978, 10, -4 } }, y { { 22974, 10, -4 }, { -8932, 10, -4 }, { -56719, 10, -4 }, { -56719, 10, -4 }, { 62919, 10, -4 }, { 47919, 10, -4 }, { -11719, 10, -4 }, { 52919, 10, -4 }, { -5841, 10, -4 }, { 3669, 10, -4 }, { -5841, 10, -4 }, { 3669, 10, -4 }, { -21719, 10, -4 }, { -8932, 10, -4 }, { 11759, 10, -4 }, { 20895, 10, -4 }, { -26719, 10, -4 }, { -26719, 10, -4 }, { -18713, 10, -4 }, { -224, 10, -3 }, { 32919, 10, -4 }, { 29555, 10, -4 }, { -36719, 10, -4 }, { -36719, 10, -4 }, { -41719, 10, -4 }, { 36987, 10, -4 }, { 37919, 10, -4 }, { -21803, 10, -4 }, { -533, 10, -3 }, { -15112, 10, -4 }, { 47919, 10, -4 }, { 32919, 10, -4 }, { 52919, 10, -4 }, { 37919, 10, -4 }, { 47919, 10, -4 }, { -51719, 10, -4 }, { 8685, 10, -4 }, { 11111, 10, -4 }, { -23619, 10, -4 }, { -23619, 10, -4 }, { -22862, 10, -4 }, { 3824, 10, -4 }, { 30203, 10, -4 }, { -39819, 10, -4 }, { -39819, 10, -4 }, { 43051, 10, -4 }, { -27868, 10, -4 }, { -1182, 10, -4 }, { -17028, 10, -4 }, { 51019, 10, -4 }, { 26719, 10, -4 }, { 59119, 10, -4 }, { 34819, 10, -4 }, { -62919, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 13, 13, 14, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24, 27, 27, 28, 29, 31, 32, 33, 34 }, aid2 { 16, 21, 17, 18, 19, 20, 22, 23, 24, 28, 29, 26, 26, 25, 25, 31, 32, 30, 30, 33, 34, 35, 35 } } } } } }, 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 { 902, 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 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 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 '00000371E07B38000000000000000000000000000001220000003060 C000000000000001D400001E00040800000C0C81980030CC831046408902A5D25B008208002522 00288801066CCA0C2632C4B59B867928E4C411C8F98798D9F39E08000000000000001000000000 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 "4-[(3E)-3-[[5-(4-nitrophenyl)-2-furyl]methylene]-2-oxo-5-p henyl-pyrrol-1-yl]benzoic acid" }, { 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 "4-[(3E)-3-[[5-(4-nitrophenyl)-2-furanyl]methylidene]-2-oxo -5-phenyl-1-pyrrolyl]benzoic acid" }, { 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 "4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene ]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid" }, { 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 "4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo -5-phenylpyrrol-1-yl]benzoic acid" }, { 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 "4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxi danylidene-5-phenyl-pyrrol-1-yl]benzoic acid" }, { 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 "4-[(3E)-2-keto-3-[[5-(4-nitrophenyl)-2-furyl]methylene]-5- phenyl-2-pyrrolin-1-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12 -23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h 1-17H,(H,32,33)/b21-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BBQRBOIMSKMFFO-LTGZKZEYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 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 "478.11648630" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H18N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-]) C(=O)N2C5=CC=C(C=C5)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=C/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O- ])/C(=O)N2C5=CC=C(C=C5)C(=O)O" }, { 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 { 117, 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 "478.11648630" } }, count { heavy-atom 36, 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 } } }