PC-Compounds ::= { { id { id cid 68511138 }, 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 }, element { p, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 2, 3, 5, 11, 31, 32, 12, 8, 11, 21, 12, 28, 29, 9, 12, 18, 10, 19, 20, 13, 14, 22, 23, 15, 24, 16, 25, 17, 26, 17, 27, 30 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 12, below 18, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31951, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 59081, 10, -4 } }, y { { 2345, 10, -3 }, { 3345, 10, -3 }, { 2345, 10, -3 }, { -1655, 10, -3 }, { 2345, 10, -3 }, { 845, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { -655, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { -655, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { -3655, 10, -3 }, { 155, 10, -3 }, { -724, 10, -4 }, { -7627, 10, -4 }, { 1155, 10, -3 }, { 7624, 10, -4 }, { 14527, 10, -4 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -3465, 10, -3 }, { -3465, 10, -3 }, { -465, 10, -3 }, { 465, 10, -3 }, { -4275, 10, -3 }, { 3655, 10, -3 }, { 28819, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 13, 14, 15, 16 }, aid2 { 6, 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 299, 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 5 }, { 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 4 }, { 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 6 }, { 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 '00000371C07338020000000000000000000000000000000000003000 00000000000000010000001E08100820000C28C19804300082C000108842215210800200002000 000888818800880860328091319420002090000888071888808E00000000000000000000000000 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 "[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]methylphosphonic acid" }, { 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 "[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methylphosp honic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]meth ylphosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methylphosp honic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino ]methylphosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]methylphosphoni c acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H15N2O4P/c11-10(13)9(12-7-17(14,15)16)6-8-4-2- 1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)(H2,14,15,16)/t9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HAFIHXKNERTOLR-VIFPVBQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -33, 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 "258.07694396" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H15N2O4P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "258.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CC(C(=O)N)NCP(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C[C@@H](C(=O)N)NCP(=O)(O)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 { 113, 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 "258.07694396" } }, count { heavy-atom 17, 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 } } }