PC-Compounds ::= { { id { id cid 776830 }, 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 }, element { o, o, o, n, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 29, 17, 30, 17, 5, 6, 7, 8, 12, 9, 13, 10, 11, 9, 18, 19, 14, 20, 15, 21, 22, 23, 24, 25, 26, 16, 17, 16, 27, 28 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5078, 10, -3 }, { 346, 10, -2 }, { 4269, 10, -3 }, { 4769, 10, -3 }, { 3769, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 60291, 10, -4 }, { 25089, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 51334, 10, -4 }, { 34046, 10, -4 }, { 5672, 10, -3 }, { 58375, 10, -4 }, { 66187, 10, -4 }, { 62206, 10, -4 }, { 23173, 10, -4 }, { 19193, 10, -4 }, { 27005, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 6538, 10, -3 } }, y { { 3856, 10, -4 }, { -26144, 10, -4 }, { -11144, 10, -4 }, { 13856, 10, -4 }, { 19734, 10, -4 }, { 19734, 10, -4 }, { 3856, 10, -4 }, { 29244, 10, -4 }, { 29244, 10, -4 }, { -1144, 10, -4 }, { -1144, 10, -4 }, { 16644, 10, -4 }, { 16644, 10, -4 }, { -11144, 10, -4 }, { -11144, 10, -4 }, { -16144, 10, -4 }, { -16144, 10, -4 }, { 3426, 10, -3 }, { 3426, 10, -3 }, { 1956, 10, -4 }, { 10747, 10, -4 }, { 14728, 10, -4 }, { 2254, 10, -3 }, { 2254, 10, -3 }, { 14728, 10, -4 }, { 10747, 10, -4 }, { -14244, 10, -4 }, { -22344, 10, -4 }, { 756, 10, -4 }, { -29244, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 7, 7, 8, 10, 11, 14, 15 }, aid2 { 5, 6, 8, 9, 10, 11, 9, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 284, 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 3 }, { 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 2 }, { 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 '00000371C07230000000000000000000000000000001600000003000 0000000000000001C000001E00000800000C0C819E0032CE930C1200A80324F24C008280202522 20089821376CD80A26F2D2959384710864C011D8D987BCEC24CE20000040000010004000008000 002000000000000000'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 "3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-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 "3-(2,5-dimethyl-1-pyrrolyl)-4-hydroxybenzoic 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 "3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic 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 "3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic 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 "3-(2,5-dimethylpyrrol-1-yl)-4-oxidanyl-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 "3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-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/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6- 12(11)15/h3-7,15H,1-2H3,(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VGMWQYFVGDAXSK-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 { 23, 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 "231.08954328" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H13NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "231.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(N1C2=C(C=CC(=C2)C(=O)O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(N1C2=C(C=CC(=C2)C(=O)O)O)C" }, { 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 { 625, 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 "231.08954328" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }