PC-Compounds ::= { { id { id cid 164793 }, 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 }, element { p, o, o, o, o, o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 2, 3, 4, 5, 11, 12, 24, 14, 27, 14, 10, 22, 23, 13, 25, 26, 11, 14, 15, 16, 17, 13, 18, 19, 20, 21 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 14, below 15, 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 }, conformers { { x { { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 9136, 10, -3 }, { 80622, 10, -4 }, { 5811, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 108681, 10, -4 } }, y { { -405, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { 461, 10, -3 }, { -1271, 10, -3 }, { 95, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 405, 10, -3 }, { -8799, 10, -4 }, { -8799, 10, -4 }, { 699, 10, -4 }, { 699, 10, -4 }, { -138, 10, -2 }, { -138, 10, -2 }, { 1405, 10, -3 }, { 1405, 10, -3 }, { 998, 10, -3 }, { -715, 10, -3 }, { 215, 10, -3 }, { -215, 10, -3 } }, style { annotation { wedge-down }, aid1 { 10 }, aid2 { 8 } } } } } }, 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 { 234, 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 8 }, { 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 4 }, { 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 7 }, { 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 '00000371C06338020000000000000000000000000000000000000000 00000000000000000000001E00100820000828E180060008004003100840009008800000000000 000000818000000200040000000040000130000000000000000000000000000000000000000000 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 "(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propa noic acid" }, { 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 "(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan oic acid" }, { 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 "(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]ox ypropanoic acid" }, { 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 "(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan oic acid" }, { 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 "(2S)-2-azanyl-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-pr opanoic acid" }, { 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 "(2S)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-propi onic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H, 1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UQDJGEHQDNVPGU-BYPYZUCNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -78, 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 "228.05112314" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C5H13N2O6P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "228.14" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(COP(=O)(O)OCC(C(=O)O)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(COP(=O)(O)OC[C@@H](C(=O)O)N)N" }, { 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 { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "228.05112314" } }, count { heavy-atom 14, 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 } } }