PC-Compounds ::= { { id { id cid 59875031 }, 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 }, element { p, p, f, f, f, f, 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, 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, 12, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 35, 36 }, aid2 { 9, 10, 13, 34, 11, 12, 14, 37, 34, 34, 37, 37, 21, 25, 58, 59, 60, 61, 19, 21, 44, 25, 56, 57, 18, 21, 24, 38, 22, 39, 40, 20, 25, 41, 23, 42, 43, 26, 27, 29, 30, 45, 46, 47, 32, 48, 33, 49, 32, 33, 34, 35, 50, 36, 51, 35, 36, 37, 52, 53, 54, 55 }, order { single, single, double, single, single, single, double, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 18, top 21, bottom 24, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 20, bottom 25, below 41, 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 }, conformers { { x { { 6001, 10, -3 }, { 5135, 10, -3 }, { 7001, 10, -3 }, { 5001, 10, -3 }, { 6135, 10, -3 }, { 4135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 7001, 10, -3 }, { 5135, 10, -3 }, { 6135, 10, -3 }, { 5001, 10, -3 }, { 4135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 48059, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 3732, 10, -3 }, { 4579, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 6538, 10, -3 }, { 7311, 10, -3 }, { 5672, 10, -3 }, { 6445, 10, -3 } }, y { { -675, 10, -2 }, { 675, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { 775, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { 675, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { -187, 10, -2 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { 94, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -6, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { -294, 10, -2 }, { -294, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { -456, 10, -2 }, { -456, 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 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 19, 22, 22, 23, 23, 26, 27, 28, 28, 29, 30, 31, 31 }, aid2 { 24, 20, 26, 27, 29, 30, 32, 33, 32, 33, 35, 36, 35, 36 } } } } } }, 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 { 912, 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 12 }, { 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 6 }, { 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 11 }, { 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 '00000371E07B3DC30000000000000000000000000000000000003060 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-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]m ethyl]-2-oxo-ethyl]amino]-2-methyl-3-oxo-propyl]phenyl]-difluoro-methyl]phosph onic 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-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -methyl-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-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -methylpropanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]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-[[3-[4-[difluoro(phosphono)methyl]phenyl]-2 -methylpropanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]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-[[3-[4-[bis(fluoranyl)-phosphono-methyl]ph enyl]-2-methyl-propanoyl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)m ethyl]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-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2 -keto-ethyl]amino]-3-keto-2-methyl-propyl]phenyl]-difluoro-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/C21H24F4N2O8P2/c1-12(10-13-2-6-15(7-3-13)20(22,23 )36(30,31)32)19(29)27-17(18(26)28)11-14-4-8-16(9-5-14)21(24,25)37(33,34)35/h2- 9,12,17H,10-11H2,1H3,(H2,26,28)(H,27,29)(H2,30,31,32)(H2,33,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PEZLBSFXPVPKST-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 { 4, 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 "570.09440237" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H24F4N2O8P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "570.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(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 "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 187, 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 "570.09440237" } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }