PC-Compounds ::= { { id { id cid 108156 }, 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, 85, 86, 87, 88, 89 }, element { p, o, 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, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 9, 10, 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, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 2, 4, 6, 7, 27, 28, 30, 33, 31, 34, 34, 19, 23, 24, 25, 11, 12, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 20, 50, 51, 21, 52, 53, 27, 54, 55, 22, 56, 57, 26, 58, 59, 28, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 29, 71, 72, 73, 74, 75, 76, 32, 77, 78, 31, 79, 80, 33, 81, 82, 83, 84, 85, 86, 35, 87, 88, 89 }, order { single, single, single, double, 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, single, single, single, single } }, stereo { tetrahedral { center 31, above 5, top 33, bottom 30, below 81, 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, 85, 86, 87, 88, 89 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 115263, 10, -4 }, { 149904, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 149904, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 158564, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 158564, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 167224, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 130463, 10, -4 }, { 126477, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 143364, 10, -4 }, { 147349, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 139123, 10, -4 }, { 135138, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 152024, 10, -4 }, { 15601, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 147783, 10, -4 }, { 143798, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 160685, 10, -4 }, { 16467, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 156444, 10, -4 }, { 152458, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 94651, 10, -4 }, { 170324, 10, -4 }, { 172594, 10, -4 }, { 164124, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 } }, y { { -6567, 10, -3 }, { -7067, 10, -3 }, { -4567, 10, -3 }, { -6067, 10, -3 }, { -6567, 10, -3 }, { -5701, 10, -3 }, { -7433, 10, -3 }, { -5067, 10, -3 }, { -6567, 10, -3 }, { 1433, 10, -3 }, { 933, 10, -3 }, { 2433, 10, -3 }, { -67, 10, -3 }, { 2933, 10, -3 }, { -567, 10, -3 }, { 3933, 10, -3 }, { -1567, 10, -3 }, { 4433, 10, -3 }, { -7067, 10, -3 }, { -2067, 10, -3 }, { 5433, 10, -3 }, { -3067, 10, -3 }, { -6067, 10, -3 }, { -7433, 10, -3 }, { -5701, 10, -3 }, { 5933, 10, -3 }, { -6567, 10, -3 }, { -3567, 10, -3 }, { 6933, 10, -3 }, { -5067, 10, -3 }, { -6067, 10, -3 }, { 7433, 10, -3 }, { -6567, 10, -3 }, { -6067, 10, -3 }, { -6567, 10, -3 }, { 8504, 10, -4 }, { 15407, 10, -4 }, { 15156, 10, -4 }, { 8254, 10, -4 }, { 30156, 10, -4 }, { 23253, 10, -4 }, { -6496, 10, -4 }, { 407, 10, -4 }, { 23504, 10, -4 }, { 30407, 10, -4 }, { 156, 10, -4 }, { -6746, 10, -4 }, { 45156, 10, -4 }, { 38254, 10, -4 }, { -21496, 10, -4 }, { -14593, 10, -4 }, { 38504, 10, -4 }, { 45407, 10, -4 }, { -75419, 10, -4 }, { -75419, 10, -4 }, { -14844, 10, -4 }, { -21747, 10, -4 }, { 60156, 10, -4 }, { 53254, 10, -4 }, { -36496, 10, -4 }, { -29593, 10, -4 }, { -553, 10, -2 }, { -5757, 10, -3 }, { -66039, 10, -4 }, { -7123, 10, -3 }, { -797, 10, -2 }, { -7743, 10, -3 }, { -6011, 10, -3 }, { -5164, 10, -3 }, { -5391, 10, -3 }, { 53504, 10, -4 }, { 60407, 10, -4 }, { -6092, 10, -3 }, { -6092, 10, -3 }, { -29844, 10, -4 }, { -36746, 10, -4 }, { 75156, 10, -4 }, { 68254, 10, -4 }, { -44844, 10, -4 }, { -51746, 10, -4 }, { -5757, 10, -3 }, { 68961, 10, -4 }, { 7743, 10, -3 }, { 797, 10, -2 }, { -70419, 10, -4 }, { -70419, 10, -4 }, { -71039, 10, -4 }, { -6877, 10, -3 }, { -603, 10, -2 } }, style { annotation { wedge-up }, aid1 { 31 }, aid2 { 5 } } } } } }, 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 { 546, 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 7 }, { 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 0 }, { 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 26 }, { 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 '00000371F07A38020000000000000000000000000000000000000000 00000000000000000000001E00000020000814E180060208030005100840009008800000000000 0000000008000003000200000002000005000012000180C0A00000000000000000000000000000 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 "[(2R)-2-acetoxy-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate" }, { 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 "[(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylammonio)ethyl phosphate" }, { 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 "[(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate" }, { 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 "[(2R)-2-acetyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate" }, { 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 "[(2R)-2-acetyloxy-3-hexadecoxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate" }, { 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 "[(2R)-2-acetoxy-3-cetyloxy-propyl] 2-(trimethylammonio)ethyl phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18- 19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t 26-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HVAUUPRFYPCOCA-AREMUKBSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 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 "523.36379006" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H54NO7P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C" }, { 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 { 941, 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 "523.36379006" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }