PC-Compounds ::= { { id { id cid 59875060 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 41, 42, 44, 44, 45, 45, 46, 46, 47, 47, 48 }, aid2 { 10, 11, 14, 40, 12, 13, 15, 43, 40, 40, 43, 43, 23, 28, 32, 77, 78, 79, 80, 20, 28, 55, 22, 23, 56, 26, 68, 69, 32, 70, 71, 21, 23, 49, 25, 50, 51, 24, 32, 52, 27, 53, 54, 30, 31, 28, 29, 57, 34, 35, 39, 58, 59, 36, 60, 37, 61, 36, 37, 40, 41, 62, 42, 63, 64, 65, 41, 42, 43, 44, 45, 66, 67, 46, 72, 47, 73, 48, 74, 48, 75, 76 }, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 16, top 21, bottom 23, below 49, parity any, type tetrahedral }, tetrahedral { center 22, above 17, top 24, bottom 32, below 52, parity any, type tetrahedral }, tetrahedral { center 26, above 18, top 28, bottom 29, 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, 80 }, conformers { { x { { 89282, 10, -4 }, { 80622, 10, -4 }, { 99282, 10, -4 }, { 79282, 10, -4 }, { 70622, 10, -4 }, { 90622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 99282, 10, -4 }, { 80622, 10, -4 }, { 70622, 10, -4 }, { 79282, 10, -4 }, { 90622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 94651, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 71962, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 94651, 10, -4 }, { 102382, 10, -4 }, { 75252, 10, -4 }, { 67522, 10, -4 } }, 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 }, { 775, 10, -2 }, { 675, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { 175, 10, -2 }, { 575, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 187, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -94, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 237, 10, -2 }, { 6, 10, -2 }, { 206, 10, -2 }, { 7751, 10, -4 }, { 7751, 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 }, { 306, 10, -2 }, { 306, 10, -2 }, { -156, 10, -2 }, { -63, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { 306, 10, -2 }, { 806, 10, -2 }, { 72869, 10, -4 }, { -806, 10, -2 }, { -72869, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 22, 25, 25, 26, 27, 27, 30, 31, 33, 33, 34, 35, 38, 38, 39, 39, 44, 45, 46, 47 }, aid2 { 21, 24, 30, 31, 18, 34, 35, 36, 37, 36, 37, 41, 42, 41, 42, 44, 45, 46, 47, 48, 48 } } } } } }, 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 14 }, { 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 8 }, { 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 15 }, { 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 '00000371F07BBDC30000000000000000000000000000000000003060 C0000000000000015000001F08100820000C28C19814300082C000108842215210800200002000 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-[3-amino-2-[[2-[(2-amino-3-phenyl-propanoyl)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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[4-[3-amino-2-[[2-[(2-amino-1-oxo-3-phenylpropyl)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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[4-[3-amino-2-[[2-[(2-amino-3-phenylpropanoyl)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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[4-[3-amino-2-[[2-[(2-amino-3-phenylpropanoyl)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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[[4-[3-azanyl-2-[[2-[(2-azanyl-3-phenyl-propanoyl)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 "2.7.0", 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-(phenylalanylamino)propyl]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/C29H32F4N4O9P2/c30-28(31,47(41,42)43)20-10-6-18(7 -11-20)15-23(25(35)38)36-27(40)24(37-26(39)22(34)14-17-4-2-1-3-5-17)16-19-8-12 -21(13-9-19)29(32,33)48(44,45)46/h1-13,22-24H,14-16,34H2,(H2,35,38)(H,36,40)(H ,37,39)(H2,41,42,43)(H2,44,45,46)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NIRUIIJSTTYPNZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -32, 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 "718.15806525" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H32F4N4O9P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "718.5" }, { 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)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(= O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)N" }, { 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)CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(= O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "718.15806525" } }, count { heavy-atom 48, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }