PC-Compounds ::= { { id { id cid 70598593 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 8, 9, 10, 30, 18, 19, 18, 6, 7, 22, 23, 8, 10, 9, 13, 12, 15, 11, 14, 18, 14, 24, 16, 25, 26, 17, 27, 17, 28, 29, 20, 31, 32, 21, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 { { 4666, 10, -3 }, { 64144, 10, -4 }, { 90641, 10, -4 }, { 81923, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 107961, 10, -4 }, { 116602, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 5874, 10, -3 }, { 103249, 10, -4 }, { 95278, 10, -4 }, { 107985, 10, -4 }, { 121984, 10, -4 }, { 116578, 10, -4 } }, y { { -16518, 10, -4 }, { 13827, 10, -4 }, { -1244, 10, -4 }, { 13723, 10, -4 }, { 3481, 10, -4 }, { -1519, 10, -4 }, { -1519, 10, -4 }, { -11518, 10, -4 }, { -11518, 10, -4 }, { 3828, 10, -4 }, { -131, 10, -3 }, { -16865, 10, -4 }, { 3828, 10, -4 }, { -11727, 10, -4 }, { -16865, 10, -4 }, { -131, 10, -3 }, { -11727, 10, -4 }, { 3723, 10, -4 }, { 379, 10, -3 }, { -1177, 10, -4 }, { 3856, 10, -4 }, { 8231, 10, -4 }, { 8231, 10, -4 }, { -23065, 10, -4 }, { 10028, 10, -4 }, { -14847, 10, -4 }, { -23065, 10, -4 }, { 181, 10, -3 }, { -14847, 10, -4 }, { 16865, 10, -4 }, { 8555, 10, -4 }, { 8524, 10, -4 }, { -7377, 10, -4 }, { 777, 10, -4 }, { 10056, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 15, 16 }, aid2 { 8, 10, 9, 13, 12, 15, 11, 14, 14, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 394, 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 4 }, { 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 1 }, { 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 4 }, { 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 '00000371C07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C04A09802300E80000600880220D208000208002420 000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "allyl 1-hydroxy-9H-xanthene-2-carboxylate" }, { 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 "1-hydroxy-9H-xanthene-2-carboxylic acid prop-2-enyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "prop-2-enyl 1-hydroxy-9H-xanthene-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "prop-2-enyl 1-hydroxy-9H-xanthene-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "prop-2-enyl 1-oxidanyl-9H-xanthene-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-hydroxy-9H-xanthene-2-carboxylic acid allyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H14O4/c1-2-9-20-17(19)12-7-8-15-13(16(12)18)10 -11-5-3-4-6-14(11)21-15/h2-8,18H,1,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OOVNXTSOADAGKE-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 { 41, 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 "282.08920892" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H14O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCOC(=O)C1=C(C2=C(C=C1)OC3=CC=CC=C3C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCOC(=O)C1=C(C2=C(C=C1)OC3=CC=CC=C3C2)O" }, { 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 { 558, 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 "282.08920892" } }, count { heavy-atom 21, 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 } } }