PC-Compounds ::= { { id { id cid 68549833 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 9, 8, 18, 11, 36, 19, 37, 19, 7, 8, 20, 21, 22, 23, 24, 25, 12, 13, 11, 14, 15, 12, 26, 14, 27, 28, 16, 29, 17, 19, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 29, right 16, rtop 19, rbottom 17, 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, 36, 37 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 2, 10, 0 }, { 7404, 10, -3 } }, y { { -1, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { 3, 10, 0 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { 19, 10, -2 }, { 19, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 }, { 169, 10, -2 }, { 319, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 13 }, aid2 { 12, 13, 11, 14, 12, 14 } } } } } }, 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 { 313, 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 2 }, { 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 7 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020 000888010608C80C272286311A827820A5C01508B98780E02C0E20000008000800004000001000 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 "(Z)-3-[2-hydroxy-4-(3-methoxypropoxy)phenyl]-2-methyl-prop -2-enoic 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 "(Z)-3-[2-hydroxy-4-(3-methoxypropoxy)phenyl]-2-methyl-2-pr openoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-hydroxy-4-(3-methoxypropoxy)phenyl]-2-meth ylprop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-hydroxy-4-(3-methoxypropoxy)phenyl]-2-methylprop- 2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[4-(3-methoxypropoxy)-2-oxidanyl-phenyl]-2-methyl-pr op-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-[2-hydroxy-4-(3-methoxypropoxy)phenyl]-2-methyl-acry lic 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/C14H18O5/c1-10(14(16)17)8-11-4-5-12(9-13(11)15)19 -7-3-6-18-2/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,16,17)/b10-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RFNAJYOHZHEJDH-NTMALXAHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "266.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CC1=C(C=C(C=C1)OCCCOC)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C(=C/C1=C(C=C(C=C1)OCCCOC)O)/C(=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 { 76, 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 "266.11542367" } }, count { heavy-atom 19, 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 } } }