PC-Compounds ::= { { id { id cid 69771531 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { p, 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, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 4, 5, 6, 18, 17, 20, 68, 69, 16, 20, 53, 17, 24, 61, 10, 11, 12, 39, 13, 40, 41, 14, 42, 43, 16, 44, 45, 15, 46, 47, 15, 48, 49, 50, 51, 17, 52, 19, 22, 54, 21, 55, 56, 21, 57, 58, 23, 59, 60, 25, 62, 63, 26, 64, 65, 27, 28, 29, 66, 67, 30, 70, 31, 71, 33, 34, 32, 72, 32, 73, 35, 36, 74, 37, 75, 76, 77, 78, 38, 79, 38, 80, 81 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 12, bottom 17, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 19, bottom 22, below 54, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 115263, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 }, { 111972, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 6001, 10, -3 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 123923, 10, -4 }, { 113363, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 1, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -45, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 238, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 2025, 10, -3 }, { 2025, 10, -3 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 4975, 10, -3 }, { 4975, 10, -3 }, { 31077, 10, -4 }, { 24174, 10, -4 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 181, 10, -2 }, { 38, 10, -2 }, { 69, 10, -2 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { -31, 10, -2 }, { 826, 10, -4 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 262, 10, -2 }, { 2903, 10, -3 }, { -169, 10, -2 }, { -169, 10, -2 }, { -331, 10, -2 }, { -331, 10, -2 }, { -88, 10, -2 }, { -331, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { -169, 10, -2 }, { -412, 10, -2 }, { -331, 10, -2 } }, style { annotation { wedge-down, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 18, 25, 25, 27, 28, 29, 29, 30, 31, 33, 34, 36, 37 }, aid2 { 7, 22, 27, 28, 30, 31, 33, 34, 32, 32, 36, 37, 38, 38 } } } } } }, 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 { 752, 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 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 '00000371F07B38020000000000000000000000000000000000003060 C0000000000000014000001E08100820000D28C99804320082C000108842215210800200002000 000888818800880860328091319420002096008888071888C08E40000000000000008000000000 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 "[4-[[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(2-phenylethylamino )ethyl]amino]-4-oxo-1-[2-(p-tolyl)ethyl]butyl]phosphonic 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 "[6-[[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan- 2-yl]amino]-1-(4-methylphenyl)-6-oxohexan-3-yl]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 "[6-[[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino) propan-2-yl]amino]-1-(4-methylphenyl)-6-oxohexan-3-yl]phosphonic 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 "[6-[[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan- 2-yl]amino]-1-(4-methylphenyl)-6-oxohexan-3-yl]phosphonic 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 "[6-[[(2S)-3-cyclohexyl-1-oxidanylidene-1-(2-phenylethylami no)propan-2-yl]amino]-1-(4-methylphenyl)-6-oxidanylidene-hexan-3-yl]phosphonic 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 "[4-[[(1S)-1-(cyclohexylmethyl)-2-keto-2-(phenethylamino)et hyl]amino]-4-keto-1-[2-(p-tolyl)ethyl]butyl]phosphonic 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/C30H43N2O5P/c1-23-12-14-25(15-13-23)16-17-27(38(3 5,36)37)18-19-29(33)32-28(22-26-10-6-3-7-11-26)30(34)31-21-20-24-8-4-2-5-9-24/ h2,4-5,8-9,12-15,26-28H,3,6-7,10-11,16-22H2,1H3,(H,31,34)(H,32,33)(H2,35,36,37 )/t27?,28-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VIUYMKRBEZXOKQ-CPRJBALCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "542.29095947" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H43N2O5P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "542.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CCC(CCC(=O)NC(CC2CCCCC2)C(=O)NCCC3=CC=CC=C3) 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 "CC1=CC=C(C=C1)CCC(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC3=CC=C C=C3)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 "542.29095947" } }, count { heavy-atom 38, 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 1, tautomers -1 } } }