PC-Compounds ::= { { id { id cid 69708271 }, 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 }, element { o, o, o, o, n, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 32, 10, 22, 35, 22, 6, 7, 11, 8, 10, 9, 12, 9, 13, 14, 15, 23, 16, 24, 25, 26, 27, 17, 18, 16, 28, 29, 19, 30, 20, 31, 21, 33, 21, 34, 22 }, order { single, single, double, single, 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, double, single, double, single, single, 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, 31, 32, 33, 34, 35 }, conformers { { x { { 49889, 10, -4 }, { 43211, 10, -4 }, { 92136, 10, -4 }, { 95708, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 79244, 10, -4 }, { 8903, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 45749, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 98203, 10, -4 } }, y { { 24761, 10, -4 }, { -17787, 10, -4 }, { -28098, 10, -4 }, { -11149, 10, -4 }, { 2209, 10, -4 }, { -838, 10, -4 }, { 12209, 10, -4 }, { 7209, 10, -4 }, { 15256, 10, -4 }, { -10344, 10, -4 }, { -2791, 10, -4 }, { 17209, 10, -4 }, { 7209, 10, -4 }, { -12406, 10, -4 }, { 2209, 10, -4 }, { 12209, 10, -4 }, { -21911, 10, -4 }, { -4963, 10, -4 }, { -23973, 10, -4 }, { -7025, 10, -4 }, { -1653, 10, -3 }, { -18592, 10, -4 }, { -8991, 10, -4 }, { 23409, 10, -4 }, { 1009, 10, -4 }, { 7209, 10, -4 }, { 13409, 10, -4 }, { -891, 10, -4 }, { 15309, 10, -4 }, { -26526, 10, -4 }, { 93, 10, -3 }, { 29376, 10, -4 }, { -29866, 10, -4 }, { -241, 10, -3 }, { -29376, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 7, 7, 8, 11, 12, 14, 14, 15, 17, 18, 19, 20 }, aid2 { 6, 7, 11, 8, 9, 12, 9, 15, 16, 17, 18, 16, 19, 20, 21, 21 } } } } } }, 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 { 444, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3 }, { 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 '00000371C07A38000000000000000000000000000001600000003C40 0000000000005801F000001E00000800000C0CC19E043ECEB30C1A00A803B4F74C048280203762 2008D821BD6CD80A26F2D295B384710866C019D8D9879AC9F09E40000000000000008000000000 000000000000000000'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-(1-hydroxy-2-methyl-indolizine-3-carbonyl)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-[(1-hydroxy-2-methyl-3-indolizinyl)-oxomethyl]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-(1-hydroxy-2-methylindolizine-3-carbonyl)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-(1-hydroxy-2-methylindolizine-3-carbonyl)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-(2-methyl-1-oxidanyl-indolizin-3-yl)carbonylbenzoic 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-(1-hydroxy-2-methyl-indolizine-3-carbonyl)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/C17H13NO4/c1-10-14(18-9-3-2-4-13(18)15(10)19)16(2 0)11-5-7-12(8-6-11)17(21)22/h2-9,19H,1H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NZCRYHBQRLVINP-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 { 37, 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 "295.08445790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H13NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "295.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1O)C(=O)C3=CC=C(C=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=CC=CC2=C1O)C(=O)C3=CC=C(C=C3)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 "2021.05.07" }, value fval { 79, 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 "295.08445790" } }, count { heavy-atom 22, 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 } } }