PC-Compounds ::= { { id { id cid 70171726 }, 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, 82, 83, 84 }, element { o, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 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, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 11, 12, 12, 14, 9, 44, 10, 47, 13, 70, 24, 8, 24, 41, 9, 12, 34, 10, 35, 11, 36, 13, 37, 38, 39, 40, 15, 42, 43, 16, 45, 46, 17, 48, 49, 18, 50, 51, 19, 52, 53, 20, 54, 55, 21, 56, 57, 22, 58, 59, 23, 60, 61, 25, 62, 63, 30, 26, 64, 65, 27, 66, 67, 28, 68, 69, 29, 71, 72, 31, 73, 74, 75, 76, 77, 32, 78, 79, 33, 80, 81, 82, 83, 84 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 9, bottom 11, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 2, below 38, parity counterclockwise, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 137953, 10, -4 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 6001, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 3732, 10, -3 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 2, 10, 0 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 92531, 10, -4 }, { 88546, 10, -4 }, { 105432, 10, -4 }, { 109417, 10, -4 }, { 101191, 10, -4 }, { 97206, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 2, 10, 0 }, { 122753, 10, -4 }, { 126738, 10, -4 }, { 118512, 10, -4 }, { 114526, 10, -4 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 131413, 10, -4 }, { 135398, 10, -4 }, { 127172, 10, -4 }, { 123187, 10, -4 }, { 141053, 10, -4 }, { 143322, 10, -4 }, { 134853, 10, -4 } }, y { { -5095, 10, -3 }, { -5095, 10, -3 }, { -8095, 10, -3 }, { -7095, 10, -3 }, { -4095, 10, -3 }, { -5595, 10, -3 }, { -7095, 10, -3 }, { -6595, 10, -3 }, { -7095, 10, -3 }, { -6595, 10, -3 }, { -5595, 10, -3 }, { -5595, 10, -3 }, { -5095, 10, -3 }, { -4095, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { -6595, 10, -3 }, { 3405, 10, -3 }, { 3905, 10, -3 }, { 4905, 10, -3 }, { 5405, 10, -3 }, { 6405, 10, -3 }, { -7095, 10, -3 }, { 6905, 10, -3 }, { 7905, 10, -3 }, { 8405, 10, -3 }, { -6285, 10, -3 }, { -7405, 10, -3 }, { -7215, 10, -3 }, { -4975, 10, -3 }, { -4975, 10, -3 }, { -49873, 10, -4 }, { -56776, 10, -4 }, { -7715, 10, -3 }, { -35124, 10, -4 }, { -42027, 10, -4 }, { -8405, 10, -3 }, { -41776, 10, -4 }, { -34873, 10, -4 }, { -6785, 10, -3 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { -26776, 10, -4 }, { -19873, 10, -4 }, { -5124, 10, -4 }, { -12027, 10, -4 }, { -11776, 10, -4 }, { -4873, 10, -4 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { 39876, 10, -4 }, { 32973, 10, -4 }, { 33224, 10, -4 }, { 40127, 10, -4 }, { 54876, 10, -4 }, { 47973, 10, -4 }, { -3785, 10, -3 }, { 48224, 10, -4 }, { 55127, 10, -4 }, { 69876, 10, -4 }, { 62973, 10, -4 }, { -76319, 10, -4 }, { -7405, 10, -3 }, { -65581, 10, -4 }, { 63224, 10, -4 }, { 70127, 10, -4 }, { 84876, 10, -4 }, { 77973, 10, -4 }, { 78681, 10, -4 }, { 8715, 10, -3 }, { 89419, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 8, 9, 10, 11, 12 }, aid2 { 7, 3, 4, 13, 2 } } } } } }, 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 { 478, 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 6 }, { 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 4 }, { 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 '00000371F07A38000000000000000000000000000000000000002400 00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000 00000080080000131002008000274000071600970001F0F0AF0000000000000000000000000000 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 "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octa decoxy-tetrahydropyran-3-yl]acetamide" }, { 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 "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octa decoxy-3-oxanyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octa decoxyoxan-3-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3S,4R,5S,6R)-6-(hydroxymethyl)-2-octadecoxy-4,5-bis (oxidanyl)oxan-3-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methylol-2-stearyloxy- tetrahydropyran-3-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-1 7-18-19-32-26-23(27-21(2)29)25(31)24(30)22(20-28)33-26/h22-26,28,30-31H,3-20H2 ,1-2H3,(H,27,29)/t22-,23+,24-,25-,26+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MEUSNGMLZAMARN-OAQXCZEZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 68, 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 "473.37163835" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H51NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O )O)NC(=O)C" }, { 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 { 108, 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 "473.37163835" } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }