PC-Compounds ::= { { id { id cid 57339183 }, 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 }, element { p, o, o, o, o, o, o, o, n, c, c, c, c, c, c, 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, 4, 4, 5, 5, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15 }, aid2 { 2, 3, 6, 7, 11, 13, 10, 15, 12, 28, 15, 14, 25, 26, 27, 11, 12, 16, 17, 18, 19, 20, 14, 21, 22, 23, 24, 29 }, 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 } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 16, 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 }, conformers { { x { { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 111972, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 103312, 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 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 28469, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 } }, y { { -877, 10, -3 }, { -377, 10, -3 }, { -1377, 10, -3 }, { -877, 10, -3 }, { 1123, 10, -3 }, { -11, 10, -3 }, { -1743, 10, -3 }, { -877, 10, -3 }, { -877, 10, -3 }, { -377, 10, -3 }, { -877, 10, -3 }, { 623, 10, -3 }, { -877, 10, -3 }, { -1377, 10, -3 }, { -377, 10, -3 }, { -997, 10, -3 }, { -13519, 10, -4 }, { -13519, 10, -4 }, { 12056, 10, -4 }, { 5154, 10, -4 }, { -402, 10, -3 }, { -402, 10, -3 }, { -18519, 10, -4 }, { -18519, 10, -4 }, { -567, 10, -3 }, { -14139, 10, -4 }, { -3401, 10, -4 }, { 1743, 10, -3 }, { 243, 10, -3 } }, style { annotation { wedge-up }, aid1 { 10 }, aid2 { 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 215, 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 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 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 9 }, { 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 '00000371C06238020000000000000000000000000000000000000000 00000000000000000000001E00100820000814E180070008004007100840000088800000000000 000000800000000310000000000040000110000300000000000000000000000000000000000000 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-azaniumylethyl [(2R)-2-formyloxy-3-hydroxy-propyl] phosphate" }, { 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-ammonioethyl [(2R)-2-formyloxy-3-hydroxypropyl] phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azaniumylethyl [(2R)-2-formyloxy-3-hydroxypropyl] phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azaniumylethyl [(2R)-2-formyloxy-3-hydroxypropyl] phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azaniumylethyl [(2R)-2-methanoyloxy-3-oxidanyl-propyl] phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ammonioethyl [(2R)-2-formyloxy-3-hydroxy-propyl] phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H14NO7P/c7-1-2-13-15(10,11)14-4-6(3-8)12-5-9/h5 -6,8H,1-4,7H2,(H,10,11)/t6-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MIVJYYBLTQGACL-ZCFIWIBFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -28, 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 "243.05078878" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H14NO7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "243.15" }, { 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(CO)OC=O)[NH3+]" }, { 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-])OC[C@@H](CO)OC=O)[NH3+]" }, { 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 { 133, 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 "243.05078878" } }, count { heavy-atom 15, 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 } } }