PC-Compounds ::= { { id { id cid 71426836 }, 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 }, 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, 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, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 18, 19, 13, 59, 20, 22, 19, 28, 7, 8, 29, 30, 9, 31, 32, 10, 33, 34, 11, 35, 36, 15, 37, 38, 16, 39, 40, 13, 14, 41, 42, 18, 43, 17, 44, 45, 19, 46, 47, 21, 48, 49, 20, 50, 51, 52, 53, 54, 55, 56, 57, 58, 23, 24, 25, 60, 26, 61, 27, 28, 27, 62, 63, 64 }, 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, double, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 12, bottom 18, below 43, 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 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 77331, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 80622, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 101233, 10, -4 } }, y { { -75, 10, -2 }, { 25, 10, -2 }, { 475, 10, -2 }, { -75, 10, -2 }, { 825, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -575, 10, -2 }, { -275, 10, -2 }, { -675, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -725, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 375, 10, -2 }, { -825, 10, -2 }, { 525, 10, -2 }, { 625, 10, -2 }, { 475, 10, -2 }, { 675, 10, -2 }, { 525, 10, -2 }, { 625, 10, -2 }, { 775, 10, -2 }, { -36674, 10, -4 }, { -43577, 10, -4 }, { -58326, 10, -4 }, { -51423, 10, -4 }, { -43326, 10, -4 }, { -36423, 10, -4 }, { -51674, 10, -4 }, { -58577, 10, -4 }, { -21674, 10, -4 }, { -28577, 10, -4 }, { -73326, 10, -4 }, { -66423, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 106, 10, -2 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -66674, 10, -4 }, { -73577, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 31674, 10, -4 }, { 38577, 10, -4 }, { -825, 10, -2 }, { -887, 10, -2 }, { -825, 10, -2 }, { -37, 10, -2 }, { 656, 10, -2 }, { 413, 10, -2 }, { 494, 10, -2 }, { 656, 10, -2 }, { 806, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 22, 22, 23, 24, 25, 26 }, aid2 { 2, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 399, 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 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 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] decanoate" }, { 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 "decanoic 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] decanoate" }, { 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] decanoate" }, { 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] decanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "capric 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/C23H36O5/c1-2-3-4-5-6-7-8-15-23(26)28-19-21(25)13 -9-10-16-27-22-14-11-12-20(17-22)18-24/h11-12,14,17-18,21,25H,2-10,13,15-16,19 H2,1H3/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QOZHIIJLKWYRPD-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 58, 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 "392.25627424" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H36O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC(=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 "CCCCCCCCCC(=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 "392.25627424" } }, count { heavy-atom 28, 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 } } }