PC-Compounds ::= { { id { id cid 60209537 }, 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, 78, 79, 80, 81 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 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, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 31, 31, 31 }, aid2 { 7, 75, 29, 30, 29, 30, 6, 7, 32, 33, 8, 34, 35, 13, 36, 14, 37, 38, 10, 11, 39, 40, 12, 41, 42, 18, 43, 44, 19, 45, 46, 23, 47, 48, 22, 49, 50, 16, 17, 51, 52, 20, 53, 54, 21, 55, 56, 24, 57, 58, 25, 59, 60, 26, 61, 62, 27, 63, 64, 28, 65, 66, 24, 67, 68, 29, 69, 70, 30, 71, 72, 31, 73, 74, 76, 77, 78, 79, 80, 81 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 13, bottom 5, below 36, parity counterclockwise, type tetrahedral }, planar { left 23, ltop 13, lbottom 67, right 24, rtop 18, rbottom 68, parity same, 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, 78, 79, 80, 81 }, conformers { { x { { 3732, 10, -3 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 184545, 10, -4 }, { 175885, 10, -4 }, { 193205, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 167224, 10, -4 }, { 201865, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 158564, 10, -4 }, { 210526, 10, -4 }, { 2, 10, 0 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 219186, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 45981, 10, -4 }, { 43426, 10, -4 }, { 39441, 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 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 18056, 10, -3 }, { 18853, 10, -3 }, { 17987, 10, -3 }, { 171899, 10, -4 }, { 19719, 10, -3 }, { 18922, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 163239, 10, -4 }, { 17121, 10, -3 }, { 19788, 10, -3 }, { 205851, 10, -4 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 162549, 10, -4 }, { 154579, 10, -4 }, { 214511, 10, -4 }, { 20654, 10, -3 }, { 31951, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 216086, 10, -4 }, { 224555, 10, -4 }, { 222286, 10, -4 } }, y { { -125, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { -137, 10, -2 }, { 16423, 10, -4 }, { 23326, 10, -4 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { 23577, 10, -4 }, { 16674, 10, -4 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { -256, 10, -2 }, { -337, 10, -2 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -1775, 10, -3 }, { -94, 10, -2 }, { 42869, 10, -4 }, { 406, 10, -2 }, { 32131, 10, -4 }, { -32869, 10, -4 }, { -306, 10, -2 }, { -22131, 10, -4 } }, style { annotation { wedge-down }, aid1 { 7 }, aid2 { 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 445, 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 4 }, { 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 24 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 0008080100000800101200010002400004C00008000388C8A08000000000000000000000000000 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 "nonanoyl (Z,12R)-12-hydroxyoctadec-9-enoate" }, { 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 "(Z,12R)-12-hydroxy-9-octadecenoic acid 1-oxononyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nonanoyl (Z,12R)-12-hydroxyoctadec-9-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nonanoyl (Z,12R)-12-hydroxyoctadec-9-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nonanoyl (Z,12R)-12-oxidanyloctadec-9-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z,12R)-12-hydroxyoctadec-9-enoic acid pelargonyl 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/C27H50O4/c1-3-5-7-9-15-19-23-26(29)31-27(30)24-20 -16-13-11-10-12-14-18-22-25(28)21-17-8-6-4-2/h14,18,25,28H,3-13,15-17,19-24H2, 1-2H3/b18-14-/t25-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YRUZTNNZGSATSN-MBWFWJJQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 94, 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 "438.37091007" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H50O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCC(CCCCCC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)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 { 636, 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 "438.37091007" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }