PC-Compounds ::= { { id { id cid 70181040 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 8, 14, 9, 38, 10, 39, 11, 40, 12, 41, 13, 42, 14, 9, 10, 32, 11, 33, 12, 34, 13, 35, 13, 36, 37, 15, 16, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 23, 53, 54, 22, 24, 57, 58, 25, 55, 56, 28, 59, 60, 26, 61, 62, 27, 63, 64, 29, 65, 66, 30, 67, 68, 29, 69, 70, 31, 71, 72, 73, 74, 75 }, order { 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, 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 } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 8, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 12, bottom 8, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 9, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 13, bottom 10, below 36, parity counterclockwise, type tetrahedral }, planar { left 28, ltop 23, lbottom 69, right 29, rtop 26, rbottom 70, 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 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 3732, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 } }, y { { -4595, 10, -3 }, { -5595, 10, -3 }, { -5595, 10, -3 }, { -7595, 10, -3 }, { -7595, 10, -3 }, { -8595, 10, -3 }, { -4595, 10, -3 }, { -5595, 10, -3 }, { -6095, 10, -3 }, { -6095, 10, -3 }, { -7095, 10, -3 }, { -7095, 10, -3 }, { -7595, 10, -3 }, { -4095, 10, -3 }, { -3095, 10, -3 }, { -2595, 10, -3 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { 4905, 10, -3 }, { 5905, 10, -3 }, { 1405, 10, -3 }, { 4405, 10, -3 }, { 6405, 10, -3 }, { 3405, 10, -3 }, { 7405, 10, -3 }, { 1905, 10, -3 }, { 2905, 10, -3 }, { 7905, 10, -3 }, { 8905, 10, -3 }, { -5285, 10, -3 }, { -6405, 10, -3 }, { -5475, 10, -3 }, { -7715, 10, -3 }, { -7715, 10, -3 }, { -7905, 10, -3 }, { -5905, 10, -3 }, { -5905, 10, -3 }, { -8215, 10, -3 }, { -8215, 10, -3 }, { -8905, 10, -3 }, { -25124, 10, -4 }, { -32027, 10, -4 }, { -31776, 10, -4 }, { -24873, 10, -4 }, { -10124, 10, -4 }, { -17027, 10, -4 }, { -16776, 10, -4 }, { -9873, 10, -4 }, { 4876, 10, -4 }, { -2027, 10, -4 }, { -1776, 10, -4 }, { 5127, 10, -4 }, { 57973, 10, -4 }, { 64876, 10, -4 }, { 50127, 10, -4 }, { 43224, 10, -4 }, { 19876, 10, -4 }, { 12973, 10, -4 }, { 42973, 10, -4 }, { 49876, 10, -4 }, { 65127, 10, -4 }, { 58224, 10, -4 }, { 35127, 10, -4 }, { 28224, 10, -4 }, { 72973, 10, -4 }, { 79876, 10, -4 }, { 1595, 10, -3 }, { 3215, 10, -3 }, { 80127, 10, -4 }, { 73224, 10, -4 }, { 8905, 10, -3 }, { 9525, 10, -3 }, { 8905, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-down }, aid1 { 9, 10, 11, 12 }, aid2 { 2, 3, 4, 5 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 48, 10, 1 } }, { 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 7 }, { 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 5 }, { 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 17 }, { 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 00000000000000000000001A00000800000814A08002020800000600880020D208000000002000 000808010000080110120001000240000580000B0003C8E8AC8000000000000000000200001000 008000000000000000'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,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] (Z)-octadec-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)-9-octadecenoic acid [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 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,3R,5S,6S)-2,3,4,5,6-penta hydroxycyclohexyl] (Z)-octadec-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 "[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] (Z)-octadec-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 "[(2S,3R,5S,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] (Z)-octadec-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)-octadec-9-enoic acid [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 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/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-18(25)31-24-22(29)20(27)19(26)21(28)23(24)30/h9-10,19-24,26-30H,2-8,11-17H2 ,1H3/b10-9-/t19?,20-,21+,22-,23-,24?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UUBDFBWHNNECKH-MONBFEIGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 43, 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 "444.30870374" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H44O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCCC(=O)OC1C(C(C(C(C1O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O )O)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 { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.30870374" } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }