PC-Compounds ::= { { id { id cid 69596881 }, 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 }, element { p, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 4, 5, 6, 15, 12, 15, 33, 34, 9, 15, 23, 12, 19, 26, 10, 12, 20, 11, 21, 22, 13, 14, 16, 24, 17, 25, 18, 27, 18, 28, 29, 30, 31, 32 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 12, below 20, 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 }, conformers { { x { { 331, 10, -2 }, { 5042, 10, -3 }, { 2444, 10, -3 }, { 331, 10, -2 }, { 231, 10, -2 }, { 431, 10, -2 }, { 4176, 10, -3 }, { 59081, 10, -4 }, { 4176, 10, -3 }, { 331, 10, -2 }, { 331, 10, -2 }, { 5042, 10, -3 }, { 4176, 10, -3 }, { 2444, 10, -3 }, { 331, 10, -2 }, { 4176, 10, -3 }, { 2444, 10, -3 }, { 331, 10, -2 }, { 67741, 10, -4 }, { 4713, 10, -3 }, { 3098, 10, -3 }, { 26994, 10, -4 }, { 4713, 10, -3 }, { 4713, 10, -3 }, { 1907, 10, -3 }, { 59081, 10, -4 }, { 4713, 10, -3 }, { 1907, 10, -3 }, { 331, 10, -2 }, { 64641, 10, -4 }, { 7311, 10, -3 }, { 70841, 10, -4 }, { 27731, 10, -4 }, { 2, 10, 0 } }, y { { 2345, 10, -3 }, { -1655, 10, -3 }, { 845, 10, -3 }, { 3345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 845, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -655, 10, -3 }, { -1655, 10, -3 }, { -655, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { 1345, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { -3655, 10, -3 }, { -655, 10, -3 }, { 155, 10, -3 }, { -724, 10, -4 }, { -7627, 10, -4 }, { 1155, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { 465, 10, -3 }, { -3465, 10, -3 }, { -3465, 10, -3 }, { -4275, 10, -3 }, { -11919, 10, -4 }, { -965, 10, -3 }, { -1181, 10, -4 }, { 3655, 10, -3 }, { 28819, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 13, 14, 16, 17 }, aid2 { 7, 13, 14, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 375, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371C07338020000000000000000000000000000000000003000 00000000000000010000001E08100820000C28C19804320082C000108842215210800200002000 000888818800880860328091319420002096000888071888808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoylphosph onic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-o xomethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]car bamoylphosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylp hosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2S)-1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl ]carbamoylphosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(1S)-1-benzyl-2-keto-2-(methylamino)ethyl]carbamoylphosph onic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H15N2O5P/c1-12-10(14)9(13-11(15)19(16,17)18)7- 8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,14)(H,13,15)(H2,16,17,18)/t9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JRQPAWDQTUYZGH-VIFPVBQESA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "286.07185858" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H15N2O5P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)C(CC1=CC=CC=C1)NC(=O)P(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)P(=O)(O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 116, 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 "286.07185858" } }, count { heavy-atom 19, 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 } } }