PC-Compounds ::= { { id { id cid 71426834 }, 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, 70 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 20, 21, 17, 65, 23, 24, 21, 30, 7, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 14, 43, 44, 16, 45, 46, 21, 47, 48, 17, 18, 49, 50, 22, 51, 52, 20, 53, 19, 54, 55, 23, 56, 57, 58, 59, 60, 61, 62, 63, 64, 25, 26, 27, 66, 28, 67, 29, 30, 29, 68, 69, 70 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 15, bottom 20, below 53, parity clockwise, 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, 70 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 80622, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 89282, 10, -4 }, { 101233, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 109893, 10, -4 } }, y { { 0, 10, 0 }, { 1, 10, 0 }, { 55, 10, -1 }, { 0, 10, 0 }, { 9, 10, 0 }, { -45, 10, -1 }, { -5, 10, 0 }, { -35, 10, -1 }, { -6, 10, 0 }, { -3, 10, 0 }, { -65, 10, -1 }, { -2, 10, 0 }, { -75, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { -8, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -9, 10, 0 }, { 45, 10, -1 }, { 6, 10, 0 }, { 7, 10, 0 }, { 55, 10, -1 }, { 75, 10, -1 }, { 6, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -44174, 10, -4 }, { -51077, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { -65826, 10, -4 }, { -58923, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -59174, 10, -4 }, { -66077, 10, -4 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -80826, 10, -4 }, { -73923, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -74174, 10, -4 }, { -81077, 10, -4 }, { 88, 10, -2 }, { 24174, 10, -4 }, { 31077, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -9, 10, 0 }, { -962, 10, -2 }, { -9, 10, 0 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { 38, 10, -2 }, { 731, 10, -2 }, { 488, 10, -2 }, { 569, 10, -2 }, { 731, 10, -2 }, { 881, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 24, 24, 25, 26, 27, 28 }, aid2 { 2, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 426, 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 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 20 }, { 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 00000000000000010000001A00000800000C14A09802320E80000600880228D288000208002420 000888010608C80D363284351A827920A4C0110BA9878AE8BC8E00000100000000000000020000 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 "[(2S)-6-(3-formylphenoxy)-2-hydroxy-hexyl] dodecanoate" }, { 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 "dodecanoic acid [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] dodecanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] dodecanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2S)-6-(3-methanoylphenoxy)-2-oxidanyl-hexyl] dodecanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "lauric acid [(2S)-6-(3-formylphenoxy)-2-hydroxy-hexyl] 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/C25H40O5/c1-2-3-4-5-6-7-8-9-10-17-25(28)30-21-23( 27)15-11-12-18-29-24-16-13-14-22(19-24)20-26/h13-14,16,19-20,23,27H,2-12,15,17 -18,21H2,1H3/t23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ATLPUCQHVBVXJE-QHCPKHFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 69, 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 "420.28757437" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H40O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC(=O)OCC(CCCCOC1=CC=CC(=C1)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 "CCCCCCCCCCCC(=O)OC[C@H](CCCCOC1=CC=CC(=C1)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 { 728, 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 "420.28757437" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }