PC-Compounds ::= { { id { id cid 69246494 }, 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, o, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 21 }, aid2 { 12, 20, 13, 30, 14, 31, 19, 32, 20, 8, 9, 11, 10, 13, 16, 10, 22, 12, 23, 24, 14, 25, 15, 17, 15, 26, 18, 27, 19, 28, 19, 29, 21, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 22, right 10, rtop 24, rbottom 7, parity opposite, type planar } }, 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 { { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -3155, 10, -3 }, { 1345, 10, -3 }, { -3155, 10, -3 }, { 4345, 10, -3 }, { -4655, 10, -3 }, { -1155, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { -1655, 10, -3 }, { 345, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { 1845, 10, -3 }, { -2655, 10, -3 }, { -3155, 10, -3 }, { 1845, 10, -3 }, { 2845, 10, -3 }, { 2845, 10, -3 }, { 3345, 10, -3 }, { -4155, 10, -3 }, { -4655, 10, -3 }, { 155, 10, -3 }, { -1345, 10, -3 }, { 35, 10, -3 }, { -1345, 10, -3 }, { -3775, 10, -3 }, { 1535, 10, -3 }, { 3155, 10, -3 }, { 3155, 10, -3 }, { 1655, 10, -3 }, { -3775, 10, -3 }, { 4655, 10, -3 }, { -41181, 10, -4 }, { -4965, 10, -3 }, { -51919, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 11, 12, 13, 14, 16, 17, 18 }, aid2 { 9, 11, 13, 16, 12, 14, 15, 17, 15, 18, 19, 19 } } } } } }, 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 { 381, 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 5 }, { 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 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 '00000371C07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04809800320E80000600880220D208000208002020 000888000608880C272286311A827A20A5C01508B80780E03C0E20000108000800004000021000 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 "[3-[(E)-2-(2,4-dihydroxyphenyl)vinyl]-5-hydroxy-phenyl] acetate" }, { 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 "acetic acid [3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyph enyl] acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[(E)-2-[2,4-bis(oxidanyl)phenyl]ethenyl]-5-oxidanyl-phe nyl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid [3-[(E)-2-(2,4-dihydroxyphenyl)vinyl]-5-hydroxy-phenyl] 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/C16H14O5/c1-10(17)21-15-7-11(6-14(19)8-15)2-3-12- 4-5-13(18)9-16(12)20/h2-9,18-20H,1H3/b3-2+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HOONTDNQDYZYCJ-NSCUHMNNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "286.08412354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)OC1=CC(=CC(=C1)O)C=CC2=C(C=C(C=C2)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)OC1=CC(=CC(=C1)O)/C=C/C2=C(C=C(C=C2)O)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 { 87, 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 "286.08412354" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }