PC-Compounds ::= { { id { id cid 70679481 }, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { p, na, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 3, 4, 5, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 3, 4, 6, 16, 17, 56, 15, 24, 33, 23, 63, 23, 24, 15, 16, 48, 13, 24, 49, 14, 15, 40, 18, 41, 42, 43, 44, 19, 23, 45, 21, 22, 20, 46, 47, 25, 26, 27, 50, 28, 51, 30, 52, 31, 53, 29, 54, 29, 55, 57, 32, 58, 32, 59, 60, 34, 61, 62, 35, 36, 37, 64, 38, 65, 39, 66, 39, 67, 68 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 12, top 14, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 23, below 45, parity any, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 5635, 10, -3 }, { 0, 10, 0 }, { 4769, 10, -3 }, { 6135, 10, -3 }, { 82331, 10, -4 }, { 5135, 10, -3 }, { 99651, 10, -4 }, { 5635, 10, -3 }, { 6501, 10, -3 }, { 90991, 10, -4 }, { 6501, 10, -3 }, { 82331, 10, -4 }, { 73671, 10, -4 }, { 6501, 10, -3 }, { 73671, 10, -4 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 6501, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 73671, 10, -4 }, { 5635, 10, -3 }, { 5635, 10, -3 }, { 90991, 10, -4 }, { 30369, 10, -4 }, { 4769, 10, -3 }, { 73671, 10, -4 }, { 5635, 10, -3 }, { 6501, 10, -3 }, { 30369, 10, -4 }, { 4769, 10, -3 }, { 3903, 10, -3 }, { 108312, 10, -4 }, { 116972, 10, -4 }, { 125632, 10, -4 }, { 116972, 10, -4 }, { 134292, 10, -4 }, { 125632, 10, -4 }, { 134292, 10, -4 }, { 7904, 10, -3 }, { 6289, 10, -3 }, { 58905, 10, -4 }, { 71116, 10, -4 }, { 67131, 10, -4 }, { 53059, 10, -4 }, { 32924, 10, -4 }, { 36909, 10, -4 }, { 59641, 10, -4 }, { 82331, 10, -4 }, { 7904, 10, -3 }, { 50981, 10, -4 }, { 25, 10, -1 }, { 53059, 10, -4 }, { 7904, 10, -3 }, { 50981, 10, -4 }, { 6755, 10, -3 }, { 6501, 10, -3 }, { 25, 10, -1 }, { 53059, 10, -4 }, { 3903, 10, -3 }, { 112297, 10, -4 }, { 104326, 10, -4 }, { 6172, 10, -3 }, { 125632, 10, -4 }, { 111603, 10, -4 }, { 139662, 10, -4 }, { 125632, 10, -4 }, { 139662, 10, -4 } }, y { { 712, 10, -2 }, { 612, 10, -2 }, { 762, 10, -2 }, { 7986, 10, -3 }, { 562, 10, -2 }, { 6254, 10, -3 }, { 362, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 512, 10, -2 }, { 562, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 862, 10, -2 }, { 262, 10, -2 }, { 912, 10, -2 }, { 1012, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 912, 10, -2 }, { 412, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 1162, 10, -2 }, { 1162, 10, -2 }, { 1212, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 443, 10, -2 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 65123, 10, -4 }, { 72026, 10, -4 }, { 831, 10, -2 }, { 92277, 10, -4 }, { 85374, 10, -4 }, { 531, 10, -2 }, { 3, 10, 0 }, { 243, 10, -2 }, { 243, 10, -2 }, { 1031, 10, -2 }, { 1031, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 7986, 10, -3 }, { 0, 10, 0 }, { 1193, 10, -2 }, { 1193, 10, -2 }, { 1274, 10, -2 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 1043, 10, -2 }, { 474, 10, -2 }, { 231, 10, -2 }, { 393, 10, -2 }, { 15, 10, -1 }, { 231, 10, -2 } }, style { annotation { wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 17, 18, 18, 20, 20, 21, 22, 25, 26, 27, 28, 30, 31, 34, 34, 35, 36, 37, 38 }, aid2 { 12, 19, 21, 22, 25, 26, 27, 28, 30, 31, 29, 29, 32, 32, 35, 36, 37, 38, 39, 39 } } } } } }, charge 1, 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 { 807, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 14 }, { 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 '00000371E07B3C220000000000000000000000000000000000003060 C0000000000000015000001E08100820000C3CE19806300882C00710884221D218820200002000 00088881C8088909663280B1399C700024D60109A80798C8A08E00000000000000000000000000 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 "sodium;2-[[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propa noyl]amino]methyl-hydroxy-phosphoryl]oxy-3-phenyl-propanoic 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 "sodium;2-[hydroxy-[[[(2S)-1-oxo-3-phenyl-2-(phenylmethoxyc arbonylamino)propyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic 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 "sodium;2-[hydroxy-[[[(2S)-3-phenyl-2-(phenylmethoxy carbonylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic 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 "sodium;2-[hydroxy-[[[(2S)-3-phenyl-2-(phenylmethoxycarbony lamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenylpropanoic 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 "sodium;2-[oxidanyl-[[[(2S)-3-phenyl-2-(phenylmethoxycarbon ylamino)propanoyl]amino]methyl]phosphoryl]oxy-3-phenyl-propanoic 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 "sodium;2-[[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propa noyl]amino]methyl-hydroxy-phosphoryl]oxy-3-phenyl-propionic 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/C27H29N2O8P.Na/c30-25(28-19-38(34,35)37-24(26(31) 32)17-21-12-6-2-7-13-21)23(16-20-10-4-1-5-11-20)29-27(33)36-18-22-14-8-3-9-15- 22;/h1-15,23-24H,16-19H2,(H,28,30)(H,29,33)(H,31,32)(H,34,35);/q;+1/t23-,24?;/ m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LITSBSDLNTYFMF-APOTVMFESA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "563.15592217" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N2NaO8P+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "563.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(C(=O)NCP(=O)(O)OC(CC2=CC=CC=C2)C(=O)O)NC(= O)OCC3=CC=CC=C3.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C[C@@H](C(=O)NCP(=O)(O)OC(CC2=CC=CC=C2)C(=O)O )NC(=O)OCC3=CC=CC=C3.[Na+]" }, { 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 { 151, 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 "563.15592217" } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }