PC-Compounds ::= { { id { id cid 24699 }, 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 }, element { 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, 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, 3, 3, 4, 4, 5, 5, 5, 5, 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, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 23, 22, 24, 66, 25, 67, 6, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 19, 50, 51, 20, 52, 53, 21, 54, 55, 22, 56, 57, 58, 59, 60, 24, 61, 62, 25, 63, 64, 65 }, order { 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, 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 } }, stereo { tetrahedral { center 24, above 3, top 23, bottom 25, below 63, 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 }, conformers { { x { { 175885, 10, -4 }, { 167224, 10, -4 }, { 193205, 10, -4 }, { 210526, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 158564, 10, -4 }, { 2, 10, 0 }, { 167224, 10, -4 }, { 184545, 10, -4 }, { 193205, 10, -4 }, { 201865, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 198574, 10, -4 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 198574, 10, -4 }, { 215895, 10, -4 } }, y { { 95, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 5699, 10, -4 }, { 5699, 10, -4 }, { 6319, 10, -4 }, { 405, 10, -3 }, { -4419, 10, -4 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 405, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 1405, 10, -3 }, { -215, 10, -3 } }, style { annotation { wavy }, aid1 { 24 }, aid2 { 3 } } } } } }, 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 { 281, 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 4 }, { 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 2 }, { 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 20 }, { 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 00000000000000000000001A00000800000814A080020208000006000800009008000000000000 0000000100000001101200000002400005000003000188C8A08000000000000000000000000000 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 "2,3-dihydroxypropyl octadecanoate" }, { 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 "octadecanoic acid 2,3-dihydroxypropyl ester" }, { 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 "2,3-dihydroxypropyl octadecanoate" }, { 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 "2,3-dihydroxypropyl octadecanoate" }, { 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 "2,3-bis(oxidanyl)propyl octadecanoate" }, { 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 "stearic acid glyceryl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VBICKXHEKHSIBG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 74, 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 "358.30830982" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H42O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCCC(=O)OCC(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 "CCCCCCCCCCCCCCCCCC(=O)OCC(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 { 668, 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 "358.30830982" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }