PC-Compounds ::= { { id { id cid 24798685 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, 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 }, charge { { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 5, 7, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 2, 3, 5, 6, 15, 17, 16, 19, 39, 18, 20, 19, 20, 11, 12, 13, 14, 15, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 17, 18, 34, 35, 36, 37, 38, 40, 41 }, order { single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 16, above 4, top 17, bottom 18, below 34, parity clockwise, 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 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 33335, 10, -4 }, { 41306, 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 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 94651, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 61401, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 } }, y { { -1317, 10, -3 }, { -1817, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { -451, 10, -3 }, { -2183, 10, -3 }, { 683, 10, -3 }, { -1317, 10, -3 }, { 2183, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -817, 10, -3 }, { -2183, 10, -3 }, { -451, 10, -3 }, { -1317, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { 1683, 10, -3 }, { -22919, 10, -4 }, { -22919, 10, -4 }, { -2801, 10, -4 }, { -507, 10, -3 }, { -13539, 10, -4 }, { -1873, 10, -3 }, { -272, 10, -2 }, { -2493, 10, -3 }, { -761, 10, -3 }, { 86, 10, -3 }, { -141, 10, -3 }, { -842, 10, -3 }, { -842, 10, -3 }, { -507, 10, -3 }, { -17919, 10, -4 }, { -17919, 10, -4 }, { 7656, 10, -4 }, { 754, 10, -4 }, { 86, 10, -3 }, { -197, 10, -3 }, { 1993, 10, -3 } }, style { annotation { wedge-up }, aid1 { 16 }, aid2 { 4 } } } } } }, charge 1, 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 { 343, 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 8 }, { 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 12 }, { 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 '00000371E0723C020000000000000000000000000000000000000000 00000000000000000000001E00000820000814E180070208030005100840000088800000000000 000000000800000300000000000000000100001200000000000000000000000000000000000000 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 "2-[[(2R)-2,3-diformyloxypropoxy]-hydroxy-phosphoryl]oxyeth yl-trimethyl-ammonium" }, { 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 "2-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxyethy l-trimethylammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl] oxyethyl-trimethylazanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxyethy l-trimethylazanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2,3-dimethanoyloxypropoxy]-oxidanyl-phosphoryl]ox yethyl-trimethyl-azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2,3-diformyloxypropoxy]-hydroxy-phosphoryl]oxyeth yl-trimethyl-ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H20NO8P/c1-11(2,3)4-5-18-20(14,15)19-7-10(17-9 -13)6-16-8-12/h8-10H,4-7H2,1-3H3/p+1/t10-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RBAWEGYJSDPEHX-SNVBAGLBSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -11, 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 "314.10047863" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H21NO8P+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[N+](C)(C)CCOP(=O)(O)OCC(COC=O)OC=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC=O)OC=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 { 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 "314.10047863" } }, count { heavy-atom 20, 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 } } }