PC-Compounds ::= { { id { id cid 3801816 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24 }, aid2 { 11, 12, 21, 38, 25, 26, 39, 26, 22, 36, 37, 8, 9, 10, 11, 13, 12, 14, 15, 16, 17, 18, 20, 27, 23, 28, 19, 29, 24, 30, 21, 31, 25, 32, 22, 26, 21, 33, 24, 25, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 36, 37, 38, 39 }, conformers { { x { { 55301, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 55301, 10, -4 }, { 28641, 10, -4 }, { 46641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 41272, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 41272, 10, -4 }, { 49932, 10, -4 }, { 60671, 10, -4 }, { 95984, 10, -4 }, { 77991, 10, -4 } }, y { { -31377, 10, -4 }, { -31618, 10, -4 }, { -31618, 10, -4 }, { 28623, 10, -4 }, { 13623, 10, -4 }, { 28623, 10, -4 }, { -11377, 10, -4 }, { -16377, 10, -4 }, { -16377, 10, -4 }, { -1377, 10, -4 }, { -26377, 10, -4 }, { -26377, 10, -4 }, { -1103, 10, -3 }, { -1103, 10, -3 }, { 3623, 10, -4 }, { 3623, 10, -4 }, { -31723, 10, -4 }, { -31723, 10, -4 }, { 13623, 10, -4 }, { -16168, 10, -4 }, { -26585, 10, -4 }, { 18623, 10, -4 }, { -16168, 10, -4 }, { 13623, 10, -4 }, { -26585, 10, -4 }, { 18623, 10, -4 }, { -483, 10, -3 }, { -483, 10, -3 }, { 523, 10, -4 }, { 523, 10, -4 }, { -37923, 10, -4 }, { -37923, 10, -4 }, { -13048, 10, -4 }, { -13048, 10, -4 }, { 16723, 10, -4 }, { 31723, 10, -4 }, { 31723, 10, -4 }, { -28539, 10, -4 }, { 31723, 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 }, aid1 { 1, 1, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 11, 12, 8, 9, 11, 13, 14, 15, 16, 17, 18, 20, 23, 19, 24, 21, 25, 22, 21, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 722, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07A38000000000000000000000000000000000000003060 81000000000000814000001E00100800000C0C81980030CE804006008802A4D248008208002422 00088801066CC80C273A86B59B8279A0E7D01508F9C798E8EC8E28000208000A00005000041000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-5-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoi c acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-5-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4- 2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UQERWVCWWZALRG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "347.07937252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H13NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 11, 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 "347.07937252" } }, count { heavy-atom 26, 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 } } }