PC-Compounds ::= { { id { id cid 59875058 }, 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 }, element { p, p, f, f, f, f, o, o, o, o, o, o, o, o, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 12, 13, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 26, 26, 26, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 38, 39, 39, 40, 40, 42, 42, 42, 43, 44, 47, 47, 47 }, aid2 { 12, 13, 14, 41, 15, 16, 17, 45, 41, 41, 45, 45, 25, 27, 35, 46, 47, 46, 74, 75, 76, 77, 21, 27, 53, 24, 25, 58, 35, 72, 73, 22, 25, 48, 28, 49, 50, 26, 27, 30, 51, 29, 35, 52, 32, 54, 55, 33, 34, 31, 56, 57, 59, 60, 61, 39, 40, 46, 62, 63, 37, 64, 38, 65, 37, 38, 41, 66, 67, 43, 68, 44, 69, 43, 44, 45, 70, 71, 78, 79, 80 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, double, double, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 18, top 22, bottom 25, below 48, parity any, type tetrahedral }, tetrahedral { center 23, above 26, top 27, bottom 30, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 19, top 29, bottom 35, below 52, 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 }, conformers { { x { { 97942, 10, -4 }, { 89282, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 79282, 10, -4 }, { 99282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 107942, 10, -4 }, { 87942, 10, -4 }, { 89282, 10, -4 }, { 79282, 10, -4 }, { 99282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 68671, 10, -4 }, { 92573, 10, -4 }, { 80622, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 103312, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 115263, 10, -4 }, { 103312, 10, -4 }, { 111042, 10, -4 }, { 83913, 10, -4 }, { 76182, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 675, 10, -2 }, { -675, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 775, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { -675, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 187, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 206, 10, -2 }, { -94, 10, -2 }, { 237, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 6, 10, -2 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -156, 10, -2 }, { -63, 10, -2 }, { 806, 10, -2 }, { 72869, 10, -4 }, { -806, 10, -2 }, { -72869, 10, -4 }, { 17869, 10, -4 }, { 94, 10, -2 }, { 7131, 10, -4 } }, style { annotation { wavy, wedge-down, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 23, 24, 28, 28, 31, 31, 33, 34, 36, 36, 39, 40, 42, 42 }, aid2 { 22, 30, 29, 33, 34, 39, 40, 37, 38, 37, 38, 43, 44, 43, 44 } } } } } }, 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 { 122, 10, 1 } }, { 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 15 }, { 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 7 }, { 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 17 }, { 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 '00000371F07B3DC30000000000000000000000000000000000003060 00000000000000014000001F08100820000D28C19816320882C00410884221D218800200002000 00088881880088086032809131942000249600888807989FC28E40000000000000008000000000 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-[3-amino-2-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -[[(2S)-5-methoxy-2-methyl-5-oxo-pentanoyl]amino]propanoyl]amino]-3-oxo-propyl ]phenyl]-difluoro-methyl]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 "[[4-[3-amino-2-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -[[(2S)-5-methoxy-2-methyl-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-3-oxoprop yl]phenyl]-difluoromethyl]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 "[[4-[3-amino-2-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]propanoyl]amino]-3-oxop ropyl]phenyl]-difluoromethyl]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 "[[4-[3-amino-2-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -[[(2S)-5-methoxy-2-methyl-5-oxopentanoyl]amino]propanoyl]amino]-3-oxopropyl]p henyl]-difluoromethyl]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 "[[4-[3-azanyl-2-[[3-[4-[bis(fluoranyl)-phosphono-methyl]ph enyl]-2-[[(2S)-5-methoxy-2-methyl-5-oxidanylidene-pentanoyl]amino]propanoyl]am ino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]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-[3-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2 -keto-ethyl]amino]-3-keto-2-[[(2S)-5-keto-5-methoxy-2-methyl-pentanoyl]amino]p ropyl]phenyl]-difluoro-methyl]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/C27H33F4N3O11P2/c1-15(3-12-22(35)45-2)24(37)34-21 (14-17-6-10-19(11-7-17)27(30,31)47(42,43)44)25(38)33-20(23(32)36)13-16-4-8-18( 9-5-16)26(28,29)46(39,40)41/h4-11,15,20-21H,3,12-14H2,1-2H3,(H2,32,36)(H,33,38 )(H,34,37)(H2,39,40,41)(H2,42,43,44)/t15-,20?,21?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SUEKWCVONJHKMR-VUZGARFFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -1, 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 "713.15264552" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H33F4N3O11P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "713.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CCC(=O)OC)C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](CCC(=O)OC)C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C (=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N" }, { 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 { 243, 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 "713.15264552" } }, count { heavy-atom 47, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }