PC-Compounds ::= { { id { id cid 59875044 }, 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 }, element { p, p, f, f, f, f, o, o, o, o, o, o, o, o, o, n, 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, 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, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 38, 39, 39, 40, 40, 42, 42, 42, 43, 44 }, aid2 { 10, 11, 12, 41, 13, 14, 15, 45, 41, 41, 45, 45, 25, 27, 35, 76, 77, 78, 79, 22, 25, 53, 27, 28, 58, 21, 61, 62, 35, 74, 75, 21, 23, 26, 46, 25, 47, 24, 27, 48, 31, 49, 50, 29, 51, 52, 54, 55, 56, 30, 35, 57, 33, 34, 32, 59, 60, 63, 64, 65, 39, 40, 37, 66, 38, 67, 37, 38, 41, 68, 69, 43, 70, 44, 71, 43, 44, 45, 72, 73 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 21, top 23, bottom 26, below 46, parity any, type tetrahedral }, tetrahedral { center 21, above 18, top 20, bottom 25, below 47, parity any, type tetrahedral }, tetrahedral { center 22, above 16, top 24, bottom 27, below 48, parity any, type tetrahedral }, tetrahedral { center 28, above 17, top 30, bottom 35, below 57, 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 }, conformers { { x { { 111972, 10, -4 }, { 3403, 10, -3 }, { 121972, 10, -4 }, { 101972, 10, -4 }, { 4769, 10, -3 }, { 3769, 10, -3 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 121972, 10, -4 }, { 101972, 10, -4 }, { 25369, 10, -4 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 129292, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 126002, 10, -4 }, { 106603, 10, -4 }, { 108681, 10, -4 }, { 114526, 10, -4 }, { 118512, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 97942, 10, -4 }, { 132392, 10, -4 }, { 134662, 10, -4 }, { 126192, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 103312, 10, -4 }, { 97942, 10, -4 }, { 126192, 10, -4 }, { 134662, 10, -4 }, { 132392, 10, -4 }, { 97942, 10, -4 }, { 126002, 10, -4 }, { 97942, 10, -4 }, { 126002, 10, -4 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 7404, 10, -3 }, { 117341, 10, -4 }, { 125072, 10, -4 }, { 2, 10, 0 }, { 3593, 10, -3 } }, y { { 4345, 10, -3 }, { 2845, 10, -3 }, { 3345, 10, -3 }, { 3345, 10, -3 }, { 3211, 10, -3 }, { 1479, 10, -3 }, { -2155, 10, -3 }, { 345, 10, -3 }, { -655, 10, -3 }, { 5345, 10, -3 }, { 4345, 10, -3 }, { 4345, 10, -3 }, { 3345, 10, -3 }, { 3711, 10, -3 }, { 1979, 10, -3 }, { -2155, 10, -3 }, { -1155, 10, -3 }, { -4155, 10, -3 }, { -2155, 10, -3 }, { -4155, 10, -3 }, { -3655, 10, -3 }, { -1155, 10, -3 }, { -5155, 10, -3 }, { -655, 10, -3 }, { -2655, 10, -3 }, { -3655, 10, -3 }, { -655, 10, -3 }, { -655, 10, -3 }, { 345, 10, -3 }, { 345, 10, -3 }, { -5655, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { -1155, 10, -3 }, { 2345, 10, -3 }, { 1845, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { 3345, 10, -3 }, { 1845, 10, -3 }, { 845, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { -4465, 10, -3 }, { -3345, 10, -3 }, { -1465, 10, -3 }, { -50473, 10, -4 }, { -57376, 10, -4 }, { -12376, 10, -4 }, { -5473, 10, -4 }, { -2465, 10, -3 }, { -41919, 10, -4 }, { -3345, 10, -3 }, { -31181, 10, -4 }, { -1275, 10, -3 }, { -1775, 10, -3 }, { 2373, 10, -4 }, { 9276, 10, -4 }, { -4775, 10, -3 }, { -3845, 10, -3 }, { -61919, 10, -4 }, { -5965, 10, -3 }, { -51181, 10, -4 }, { 535, 10, -3 }, { 535, 10, -3 }, { 2155, 10, -3 }, { 2155, 10, -3 }, { -275, 10, -3 }, { 2155, 10, -3 }, { 535, 10, -3 }, { 2965, 10, -3 }, { -2465, 10, -3 }, { -2465, 10, -3 }, { 5655, 10, -3 }, { 48819, 10, -4 }, { 3035, 10, -3 }, { 4248, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 21, 22, 28, 29, 29, 32, 32, 33, 34, 36, 36, 39, 40, 42, 42 }, aid2 { 26, 18, 24, 30, 33, 34, 39, 40, 37, 38, 37, 38, 43, 44, 43, 44 } } } } } }, 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 { 114, 10, 1 } }, { 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 14 }, { 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 8 }, { 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 15 }, { 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 '00000371F07BBDC30000000000000000000000000000000000003060 00000000000000014000001F08100820000D28C19814320082C000108842215210800200002000 000888818800880860328091319420002096008888071888C08E40000000000000008000000000 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 "[[4-[3-amino-2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-[ 4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxo-propyl]phenyl]-difl uoro-methyl]phosphonic 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 "[[4-[3-amino-2-[[2-[(2-amino-3-methyl-1-oxopentyl)amino]-3 -[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropyl]amino]-3-oxopropyl]phenyl]- difluoromethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[3-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-[4 -[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluo romethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[3-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-[4 -[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluo romethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[3-azanyl-2-[[2-[(2-azanyl-3-methyl-pentanoyl)amino]-3 -[4-[bis(fluoranyl)-phosphono-methyl]phenyl]propanoyl]amino]-3-oxidanylidene-p ropyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-[3-amino-2-[[2-[(2-amino-3-methyl-pentanoyl)amino]-3-[ 4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-keto-propyl]phenyl]-dif luoro-methyl]phosphonic 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/C26H34F4N4O9P2/c1-3-14(2)21(31)24(37)34-20(13-16- 6-10-18(11-7-16)26(29,30)45(41,42)43)23(36)33-19(22(32)35)12-15-4-8-17(9-5-15) 25(27,28)44(38,39)40/h4-11,14,19-21H,3,12-13,31H2,1-2H3,(H2,32,35)(H,33,36)(H, 34,37)(H2,38,39,40)(H2,41,42,43)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VTLFSMNRZFSROL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -22, 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 "684.17371532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H34F4N4O9P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "684.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(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)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(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)N" }, { 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 { 242, 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 "684.17371532" } }, count { heavy-atom 45, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }