PC-Compounds ::= { { id { id cid 69879200 }, 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, 40, 41, 42, 43, 44, 45 }, element { o, o, o, o, 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, 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, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23 }, aid2 { 16, 19, 9, 39, 14, 22, 22, 6, 7, 24, 25, 8, 9, 11, 12, 10, 15, 13, 14, 26, 17, 27, 18, 28, 14, 29, 30, 31, 32, 17, 18, 33, 34, 20, 35, 36, 21, 37, 38, 40, 41, 42, 23, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 77331, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 5672, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 7404, 10, -3 }, { 6001, 10, -3 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 2, 10, 0 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 79791, 10, -4 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 } }, y { { 25, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -231, 10, -2 }, { -12, 10, -2 }, { 231, 10, -2 }, { -231, 10, -2 }, { -10369, 10, -4 }, { -19, 10, -2 }, { 369, 10, -4 }, { 69, 10, -2 }, { 312, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -81, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 } }, 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, 16, 16 }, aid2 { 8, 9, 11, 12, 10, 13, 14, 17, 18, 14, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 362, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020 000888000608880C272286311A827A20A5C01508B80780E0FC0EA0000108001800004000021000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-hydroxy-5-methyl-4-[(4-propoxyphenyl)methyl]phenyl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "acetic acid [3-hydroxy-5-methyl-4-[(4-propoxyphenyl)methyl]phenyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-hydroxy-5-methyl-4-[(4-propoxyphenyl)methyl]phenyl] acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-hydroxy-5-methyl-4-[(4-propoxyphenyl)methyl]phenyl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[3-methyl-5-oxidanyl-4-[(4-propoxyphenyl)methyl]phenyl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "acetic acid [3-hydroxy-5-methyl-4-(4-propoxybenzyl)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H22O4/c1-4-9-22-16-7-5-15(6-8-16)11-18-13(2)10 -17(12-19(18)21)23-14(3)20/h5-8,10,12,21H,4,9,11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZNNVIZIMGLPDJT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.15180918" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H22O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCOC1=CC=C(C=C1)CC2=C(C=C(C=C2C)OC(=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCOC1=CC=C(C=C1)CC2=C(C=C(C=C2C)OC(=O)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 558, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "314.15180918" } }, count { heavy-atom 23, 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 } } }