PC-Compounds ::= { { id { id cid 6437995 }, 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, 71, 72, 73, 74, 75, 76, 77 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 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, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 17, 21, 24, 27, 25, 73, 28, 76, 29, 77, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 16, 38, 39, 17, 40, 41, 13, 14, 44, 45, 15, 42, 43, 18, 46, 47, 19, 48, 49, 20, 50, 51, 52, 53, 22, 54, 55, 23, 56, 57, 22, 58, 24, 25, 59, 60, 26, 61, 62, 63, 64, 65, 66, 67, 68, 69, 28, 70, 71, 29, 72, 74, 75 }, order { 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, 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 } }, stereo { tetrahedral { center 21, above 1, top 24, bottom 25, below 59, parity any, type tetrahedral }, tetrahedral { center 28, above 4, top 27, bottom 29, below 72, parity any, type tetrahedral }, planar { left 20, ltop 16, lbottom 58, right 22, rtop 60, rbottom 18, parity opposite, type planar } }, 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, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 175885, 10, -4 }, { 201865, 10, -4 }, { 175885, 10, -4 }, { 219186, 10, -4 }, { 236506, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 123923, 10, -4 }, { 149904, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 167224, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 184545, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 193205, 10, -4 }, { 184545, 10, -4 }, { 2, 10, 0 }, { 210526, 10, -4 }, { 219186, 10, -4 }, { 227846, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 97942, 10, -4 }, { 184545, 10, -4 }, { 89282, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 186665, 10, -4 }, { 190651, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 214511, 10, -4 }, { 20654, 10, -3 }, { 224555, 10, -4 }, { 175885, 10, -4 }, { 231831, 10, -4 }, { 223861, 10, -4 }, { 224555, 10, -4 }, { 241876, 10, -4 } }, y { { 1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -12, 10, -2 }, { 112, 10, -2 }, { 162, 10, -2 }, { 251, 10, -4 }, { 251, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 19, 10, -2 }, { -162, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -81, 10, -2 }, { 81, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 21, 28 }, aid2 { 25, 4 } } } } } }, 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 { 335, 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 5 }, { 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 3 }, { 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 23 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A080020200000006008000204200000000002000 000808000000080110020001000240000580000B000380C0A00000000000000000000000000000 000000000000000000'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-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-di ol" }, { 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 "3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-di ol" }, { 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-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane -1,2-diol" }, { 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-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-di ol" }, { 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-[2-[(E)-octadec-9-enoxy]-3-oxidanyl-propoxy]propane-1,2- diol" }, { 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 "3-[3-hydroxy-2-[(E)-octadec-9-enoxy]propoxy]propane-1,2-di ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-18-29-24(20-26)22-28-21-23(27)19-25/h9-10,23-27H,2-8,11-22H2,1H3/b10-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPMWAAKSDNAAFA-MDZDMXLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 59, 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 "416.35017463" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H48O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCC=CCCCCCCCCOC(CO)COCC(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCC/C=C/CCCCCCCCOC(CO)COCC(CO)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 { 792, 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 "416.35017463" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }