PC-Compounds ::= { { id { id cid 16194379 }, 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, 55 }, element { o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 34, 34, 34 }, aid2 { 13, 21, 32, 23, 51, 33, 55, 33, 9, 13, 15, 8, 11, 36, 14, 10, 12, 35, 11, 14, 13, 16, 17, 18, 19, 20, 21, 37, 22, 38, 24, 25, 26, 39, 27, 40, 23, 23, 41, 29, 42, 30, 43, 28, 44, 28, 45, 33, 31, 46, 31, 47, 48, 34, 49, 50, 52, 53, 54 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 35, parity any, type tetrahedral } }, 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, 55 }, conformers { { x { { 73988, 10, -4 }, { 8428, 10, -3 }, { 64717, 10, -4 }, { 262, 10, -2 }, { 262, 10, -2 }, { 712, 10, -2 }, { 96051, 10, -4 }, { 101887, 10, -4 }, { 77078, 10, -4 }, { 86588, 10, -4 }, { 86588, 10, -4 }, { 73988, 10, -4 }, { 77078, 10, -4 }, { 96051, 10, -4 }, { 612, 10, -2 }, { 80679, 10, -4 }, { 64206, 10, -4 }, { 99157, 10, -4 }, { 562, 10, -2 }, { 562, 10, -2 }, { 77589, 10, -4 }, { 61116, 10, -4 }, { 67807, 10, -4 }, { 92479, 10, -4 }, { 108942, 10, -4 }, { 462, 10, -2 }, { 462, 10, -2 }, { 412, 10, -2 }, { 95585, 10, -4 }, { 112049, 10, -4 }, { 10537, 10, -3 }, { 8119, 10, -3 }, { 312, 10, -2 }, { 87881, 10, -4 }, { 70954, 10, -4 }, { 97977, 10, -4 }, { 86744, 10, -4 }, { 60058, 10, -4 }, { 593, 10, -2 }, { 593, 10, -2 }, { 55052, 10, -4 }, { 86412, 10, -4 }, { 113083, 10, -4 }, { 431, 10, -2 }, { 431, 10, -2 }, { 91445, 10, -4 }, { 118116, 10, -4 }, { 107297, 10, -4 }, { 77373, 10, -4 }, { 75716, 10, -4 }, { 58653, 10, -4 }, { 92489, 10, -4 }, { 9203, 10, -3 }, { 83274, 10, -4 }, { 2, 10, 0 } }, y { { -38258, 10, -4 }, { 21316, 10, -4 }, { 25475, 10, -4 }, { -29318, 10, -4 }, { -11998, 10, -4 }, { -20658, 10, -4 }, { -28705, 10, -4 }, { -20658, 10, -4 }, { -12568, 10, -4 }, { -15658, 10, -4 }, { -25658, 10, -4 }, { -3057, 10, -4 }, { -28748, 10, -4 }, { -1261, 10, -3 }, { -20658, 10, -4 }, { 4374, 10, -4 }, { -978, 10, -4 }, { -3105, 10, -4 }, { -11998, 10, -4 }, { -29318, 10, -4 }, { 13885, 10, -4 }, { 8533, 10, -4 }, { 15964, 10, -4 }, { 4338, 10, -4 }, { -1043, 10, -4 }, { -11998, 10, -4 }, { -29318, 10, -4 }, { -20658, 10, -4 }, { 13843, 10, -4 }, { 8462, 10, -4 }, { 15905, 10, -4 }, { 30827, 10, -4 }, { -20658, 10, -4 }, { 38258, 10, -4 }, { -11598, 10, -4 }, { -34598, 10, -4 }, { 3085, 10, -4 }, { -5585, 10, -4 }, { -6628, 10, -4 }, { -34687, 10, -4 }, { 9822, 10, -4 }, { 3059, 10, -4 }, { -5658, 10, -4 }, { -6628, 10, -4 }, { -34687, 10, -4 }, { 18458, 10, -4 }, { 9741, 10, -4 }, { 21798, 10, -4 }, { 35713, 10, -4 }, { 27916, 10, -4 }, { 26764, 10, -4 }, { 3411, 10, -3 }, { 42866, 10, -4 }, { 42407, 10, -4 }, { -29318, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 10, 12, 12, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 24, 25, 26, 27, 29, 30 }, aid2 { 8, 11, 14, 12, 11, 14, 16, 17, 19, 20, 21, 22, 24, 25, 26, 27, 23, 23, 29, 30, 28, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 736, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 6 }, { 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 '00000371E07B3800000000000000000000000000000162C000003060 C000000016000001D400001E00180800000C2CE19E0632CE93630600AA0325F25800920C002722 0018B921AEECD80D66B2C6F5DB96FD2BE4CE11CBF987BCD9F39E28000100000040005000020000 008000000000000000'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 "4-[4-(3-ethoxy-4-hydroxy-phenyl)-6-oxo-3-phenyl-1,4-dihydr opyrrolo[3,4-c]pyrazol-5-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 "2021.05.07" }, value sval "4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydro pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid" }, { 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 "4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydro pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid" }, { 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 "4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydro pyrrolo[3,4-c]pyrazol-5-yl]benzoic acid" }, { 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 "4-[4-(3-ethoxy-4-oxidanyl-phenyl)-6-oxidanylidene-3-phenyl -1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid" }, { 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 "4-[4-(3-ethoxy-4-hydroxy-phenyl)-6-keto-3-phenyl-1,4-dihyd ropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H21N3O5/c1-2-34-20-14-17(10-13-19(20)30)24-21- 22(15-6-4-3-5-7-15)27-28-23(21)25(31)29(24)18-11-8-16(9-12-18)26(32)33/h3-14,2 4,30H,2H2,1H3,(H,27,28)(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVOLFSJLDHOTOO-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.14812078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H21N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)C(=O)O)NN=C3C5 =CC=CC=C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)C(=O)O)NN=C3C5 =CC=CC=C5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.14812078" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }