PC-Compounds ::= { { id { id cid 54484354 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 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, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 56, 21, 24, 21, 5, 6, 27, 28, 7, 29, 30, 12, 31, 13, 32, 33, 9, 11, 34, 35, 10, 36, 37, 14, 40, 41, 15, 38, 39, 17, 42, 43, 16, 44, 45, 18, 46, 47, 19, 48, 49, 20, 50, 51, 18, 52, 53, 21, 54, 55, 57, 58, 59, 23, 24, 60, 61, 25, 62, 63, 64, 65, 26, 66, 67, 68, 69, 70 }, order { 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, 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, single } }, stereo { tetrahedral { center 6, above 1, top 12, bottom 4, below 31, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 12, lbottom 52, right 18, rtop 14, rbottom 53, parity any, 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 }, conformers { { x { { 71962, 10, -4 }, { 175885, 10, -4 }, { 167224, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 158564, 10, -4 }, { 2, 10, 0 }, { 167224, 10, -4 }, { 193205, 10, -4 }, { 201865, 10, -4 }, { 184545, 10, -4 }, { 210526, 10, -4 }, { 219186, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 66592, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 153889, 10, -4 }, { 145919, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 154579, 10, -4 }, { 162549, 10, -4 }, { 66592, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 18922, 10, -3 }, { 19719, 10, -3 }, { 205851, 10, -4 }, { 19788, 10, -3 }, { 18853, 10, -3 }, { 18056, 10, -3 }, { 20654, 10, -3 }, { 214511, 10, -4 }, { 222286, 10, -4 }, { 224555, 10, -4 }, { 216086, 10, -4 } }, y { { -1095, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -405, 10, -3 }, { 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 }, { -715, 10, -3 }, { 1025, 10, -3 }, { -5699, 10, -4 }, { -5699, 10, -4 }, { -1405, 10, -3 }, { 4419, 10, -4 }, { -405, 10, -3 }, { -6319, 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 }, { -1319, 10, -4 }, { 715, 10, -3 }, { 9419, 10, -4 } }, style { annotation { wedge-down, crossed }, aid1 { 6, 17 }, aid2 { 1, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 325, 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 3 }, { 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 '00000371F07830000000000000000000000000000000000000000000 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 "pentyl (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 "(12R)-12-hydroxy-9-octadecenoic acid pentyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "pentyl (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 "pentyl (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 "pentyl (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 "(12R)-12-hydroxyoctadec-9-enoic acid amyl 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/C23H44O3/c1-3-5-7-14-18-22(24)19-15-12-10-8-9-11- 13-16-20-23(25)26-21-17-6-4-2/h12,15,22,24H,3-11,13-14,16-21H2,1-2H3/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XRGFSNOHBPFYAM-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 79, 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 "368.32904526" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H44O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC(CC=CCCCCCCCC(=O)OCCCCC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC[C@H](CC=CCCCCCCCC(=O)OCCCCC)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 { 465, 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 "368.32904526" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }