PC-Compounds ::= { { id { id cid 68511848 }, 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, 35 }, element { p, 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, 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, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 3, 4, 5, 11, 13, 34, 35, 8, 11, 24, 13, 29, 30, 9, 13, 19, 10, 20, 21, 12, 22, 23, 25, 26, 14, 15, 16, 27, 17, 28, 18, 31, 18, 32, 33 }, order { single, single, double, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 13, below 19, 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, 35 }, conformers { { x { { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5135, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 52741, 10, -4 } }, y { { 25485, 10, -4 }, { 5485, 10, -4 }, { 30485, 10, -4 }, { 34145, 10, -4 }, { 16825, 10, -4 }, { 10485, 10, -4 }, { 20485, 10, -4 }, { 5485, 10, -4 }, { -4515, 10, -4 }, { -9515, 10, -4 }, { 20485, 10, -4 }, { -19515, 10, -4 }, { 10485, 10, -4 }, { -24515, 10, -4 }, { -24515, 10, -4 }, { -34515, 10, -4 }, { -34515, 10, -4 }, { -39515, 10, -4 }, { 11685, 10, -4 }, { -10341, 10, -4 }, { -3438, 10, -4 }, { -3689, 10, -4 }, { -10591, 10, -4 }, { 7385, 10, -4 }, { 26311, 10, -4 }, { 19409, 10, -4 }, { -21415, 10, -4 }, { -21415, 10, -4 }, { 23585, 10, -4 }, { 23585, 10, -4 }, { -37615, 10, -4 }, { -37615, 10, -4 }, { -45715, 10, -4 }, { 36685, 10, -4 }, { 39515, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 12, 12, 14, 15, 16, 17 }, aid2 { 6, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 312, 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 7 }, { 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 '00000371E07338020000000000000000000000000000000000003000 00000000000000010000001E08100820000C28C19804300082C000108842215210800200002000 000888818800880860328091309420002090000888071888808E00000000000000000000000000 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)-1-carbamoyl-3-phenyl-propyl]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-4-phenylbutan-2-yl]amino]methylphosph onic 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-4-phenylbutan-2-yl]amino]methy lphosphonic 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-4-phenylbutan-2-yl]amino]methylphosph onic 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-4-phenyl-butan-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)-1-carbamoyl-3-phenyl-propyl]amino]methylphosphonic 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/C11H17N2O4P/c12-11(14)10(13-8-18(15,16)17)7-6-9-4 -2-1-3-5-9/h1-5,10,13H,6-8H2,(H2,12,14)(H2,15,16,17)/t10-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MOLMAGNOEVMUIO-JTQLQIEISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -29, 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 "272.09259403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H17N2O4P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.24" }, { 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)CCC(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)CC[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 "272.09259403" } }, count { heavy-atom 18, 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 } } }