PC-Compounds ::= { { id { id cid 70881825 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 10, 17, 13, 16, 12, 43, 12, 44, 13, 18, 23, 15, 55, 19, 10, 11, 13, 28, 14, 29, 12, 30, 31, 32, 33, 34, 35, 19, 21, 22, 18, 36, 37, 38, 39, 40, 41, 42, 20, 24, 25, 45, 46, 47, 48, 49, 50, 26, 27, 26, 51, 27, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 14, below 29, parity any, type tetrahedral } }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 80991, 10, -4 }, { 90991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 3403, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 8636, 10, -3 }, { 77891, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 94091, 10, -4 }, { 9636, 10, -3 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 94651, 10, -4 } }, y { { -481, 10, -2 }, { -181, 10, -2 }, { -281, 10, -2 }, { -431, 10, -2 }, { -331, 10, -2 }, { 19, 10, -2 }, { 519, 10, -2 }, { 469, 10, -2 }, { -331, 10, -2 }, { -431, 10, -2 }, { -281, 10, -2 }, { -331, 10, -2 }, { -281, 10, -2 }, { -481, 10, -2 }, { 469, 10, -2 }, { -131, 10, -2 }, { -581, 10, -2 }, { -31, 10, -2 }, { 419, 10, -2 }, { 319, 10, -2 }, { 5556, 10, -3 }, { 3824, 10, -3 }, { 119, 10, -2 }, { 269, 10, -2 }, { 269, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { -269, 10, -2 }, { -493, 10, -2 }, { -2335, 10, -3 }, { -2335, 10, -3 }, { -269, 10, -2 }, { -53469, 10, -4 }, { -512, 10, -2 }, { -42731, 10, -4 }, { -18926, 10, -4 }, { -12023, 10, -4 }, { -581, 10, -2 }, { -643, 10, -2 }, { -581, 10, -2 }, { 2726, 10, -4 }, { -4177, 10, -4 }, { -312, 10, -2 }, { -462, 10, -2 }, { 5866, 10, -3 }, { 6093, 10, -3 }, { 5246, 10, -3 }, { 3514, 10, -3 }, { 3287, 10, -3 }, { 4134, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 581, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 20, 20, 23, 23, 24, 25 }, aid2 { 11, 14, 24, 25, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 468, 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 8 }, { 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 12 }, { 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 '00000371E0783C000000000000000000000000000000000000003000 00000000000000010000001A00000800000D54B09803320E800006008802A0D208020208002420 000888014608C80D363684351A827920A5E0110AA987CACCE0CE20000000000000004000000000 000000000000000000'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-[4-(2-hydroxy-2-methyl-propanoyl)phenoxy]ethyl 4,4-dihydroxy-2-(1-methoxyethyl)butanoate" }, { 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 "4,4-dihydroxy-2-(1-methoxyethyl)butanoic acid 2-[4-(2-hydroxy-2-methyl-1-oxopropyl)phenoxy]ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4,4-dihydroxy-2-(1-methoxyethyl)butanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4,4-dihydroxy-2-(1-methoxyethyl)butanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(2-methyl-2-oxidanyl-propanoyl)phenoxy]ethyl 2-(1-methoxyethyl)-4,4-bis(oxidanyl)butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4,4-dihydroxy-2-(1-methoxyethyl)butyric acid 2-[4-(2-hydroxy-2-methyl-propanoyl)phenoxy]ethyl 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/C19H28O8/c1-12(25-4)15(11-16(20)21)18(23)27-10-9- 26-14-7-5-13(6-8-14)17(22)19(2,3)24/h5-8,12,15-16,20-21,24H,9-11H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DAQCIXALFWQAHI-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 { 8, 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 "384.17841785" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(CC(O)O)C(=O)OCCOC1=CC=C(C=C1)C(=O)C(C)(C)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(CC(O)O)C(=O)OCCOC1=CC=C(C=C1)C(=O)C(C)(C)O)OC" }, { 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 { 123, 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 "384.17841785" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }