PC-Compounds ::= { { id { id cid 24771772 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 5, 6, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17 }, aid2 { 2, 4, 6, 7, 12, 11, 16, 14, 13, 17, 27, 16, 17, 15, 29, 30, 12, 13, 18, 19, 20, 21, 22, 15, 23, 24, 25, 26, 28, 31 }, 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 } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 18, parity any, 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 }, conformers { { x { { 6001, 10, -3 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 5811, 10, -3 }, { 103312, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 89282, 10, -4 } }, y { { -1317, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { 683, 10, -3 }, { -451, 10, -3 }, { -2183, 10, -3 }, { -1317, 10, -3 }, { 2183, 10, -3 }, { -1317, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -817, 10, -3 }, { 1683, 10, -3 }, { -1437, 10, -3 }, { -17919, 10, -4 }, { -17919, 10, -4 }, { 7656, 10, -4 }, { 754, 10, -4 }, { -842, 10, -3 }, { -842, 10, -3 }, { -22919, 10, -4 }, { -22919, 10, -4 }, { 86, 10, -3 }, { -197, 10, -3 }, { -1627, 10, -3 }, { -697, 10, -3 }, { 1993, 10, -3 } }, style { annotation { wavy }, aid1 { 11 }, aid2 { 13 } } } } } }, 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 { 273, 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 9 }, { 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 2 }, { 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 11 }, { 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 '00000371C0623C020000000000000000000000000000000000000000 00000000000000000000001E00100820000814E180070008004005100840000088800000000000 000000800000000300000000000000000110000200000000000000000000000000000000000000 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 "[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-formyloxy-propy l] formate" }, { 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 "formic acid [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-formyloxypropyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-formyloxypropyl ] formate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-formyloxypropyl ] formate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-methanoyloxy- propyl] methanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "formic acid [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-formyloxy-propyl] 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/C7H14NO8P/c8-1-2-15-17(11,12)16-4-7(14-6-10)3-13- 5-9/h5-7H,1-4,8H2,(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FNMRNKWEDURENQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -44, 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 "271.04570340" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H14NO8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(COP(=O)(O)OCC(COC=O)OC=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(COP(=O)(O)OCC(COC=O)OC=O)N" }, { 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 { 134, 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 "271.04570340" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }