PC-Compounds ::= { { id { id cid 21394711 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 16, 57, 14, 19, 22, 21, 25, 21, 30, 8, 9, 14, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 13, 39, 40, 15, 41, 42, 16, 43, 44, 18, 17, 45, 46, 19, 47, 20, 48, 49, 50, 51, 52, 53, 54, 21, 55, 56, 23, 24, 26, 58, 27, 59, 29, 60, 61, 28, 30, 28, 62, 63, 64, 65, 66, 31, 67, 68, 69 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 13, bottom 19, below 47, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 115263, 10, -4 }, { 115263, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 2, 10, 0 }, { 149904, 10, -4 }, { 158564, 10, -4 }, { 111972, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 118554, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 94842, 10, -4 }, { 92573, 10, -4 }, { 101042, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 109893, 10, -4 }, { 135874, 10, -4 }, { 149904, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 163933, 10, -4 }, { 163933, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 161664, 10, -4 }, { 163933, 10, -4 }, { 155464, 10, -4 } }, y { { 25, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -356, 10, -2 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -56, 10, -2 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -6, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { -2275, 10, -3 }, { -2275, 10, -3 }, { 144, 10, -2 }, { 306, 10, -2 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 16, 22, 22, 23, 24, 26, 27 }, aid2 { 8, 1, 23, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 532, 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 6 }, { 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 18 }, { 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 '00000371F07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D14A09802320E800006008802A0D208000208002420 000888010608C80D363284351A827920A4C0110BA9878AC8F08E00000100000000000000020000 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 "ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoate" }, { 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 "8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid 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 "ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 8-ethanoyl-13-(3-ethanoylphenoxy)-12-oxidanyl-tridecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoic acid 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/C25H38O6/c1-4-30-25(29)16-8-6-5-7-11-21(19(2)26)1 2-9-14-23(28)18-31-24-15-10-13-22(17-24)20(3)27/h10,13,15,17,21,23,28H,4-9,11- 12,14,16,18H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QTNLRIPBGWIXSC-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 { 42, 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 "434.26683893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H38O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)CCCCCCC(CCCC(COC1=CC=CC(=C1)C(=O)C)O)C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)CCCCCCC(CCCC(COC1=CC=CC(=C1)C(=O)C)O)C(=O)C" }, { 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 { 899, 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 "434.26683893" } }, count { heavy-atom 31, 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 } } }