PC-Compounds ::= { { id { id cid 59875006 }, 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 }, element { p, p, f, f, f, f, o, 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, 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, 8, 9, 10, 11, 12, 13, 14, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 36, 36, 37, 38, 39, 39, 39, 41, 42, 43, 43, 43 }, aid2 { 11, 12, 15, 40, 13, 14, 16, 44, 40, 40, 44, 44, 24, 30, 70, 29, 33, 71, 72, 73, 74, 21, 29, 51, 23, 24, 52, 27, 66, 67, 33, 68, 69, 22, 24, 45, 26, 46, 47, 25, 33, 48, 28, 49, 50, 31, 32, 29, 30, 53, 35, 36, 43, 54, 37, 55, 38, 56, 37, 38, 40, 41, 57, 42, 58, 59, 60, 41, 42, 44, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 17, top 22, bottom 24, below 45, parity any, type tetrahedral }, tetrahedral { center 23, above 18, top 25, bottom 33, below 48, parity any, type tetrahedral }, tetrahedral { center 27, above 19, top 29, bottom 30, below 53, parity any, type tetrahedral }, tetrahedral { center 30, above 8, top 27, bottom 43, 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 }, conformers { { x { { 111972, 10, -4 }, { 3403, 10, -3 }, { 121972, 10, -4 }, { 101972, 10, -4 }, { 4769, 10, -3 }, { 3769, 10, -3 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 121972, 10, -4 }, { 25369, 10, -4 }, { 3903, 10, -3 }, { 101972, 10, -4 }, { 2903, 10, -3 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 108681, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 77331, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 97942, 10, -4 }, { 85991, 10, -4 }, { 106603, 10, -4 }, { 126002, 10, -4 }, { 97942, 10, -4 }, { 126002, 10, -4 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 97942, 10, -4 }, { 126002, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 132392, 10, -4 }, { 134662, 10, -4 }, { 126192, 10, -4 }, { 103312, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 7404, 10, -3 }, { 126002, 10, -4 }, { 117341, 10, -4 }, { 125072, 10, -4 }, { 2, 10, 0 }, { 3593, 10, -3 } }, y { { 425, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 3116, 10, -3 }, { 1384, 10, -3 }, { 25, 10, -2 }, { -525, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 525, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 3616, 10, -3 }, { 425, 10, -2 }, { 1884, 10, -3 }, { -225, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { -156, 10, -2 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -137, 10, -2 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -256, 10, -2 }, { -187, 10, -2 }, { -344, 10, -2 }, { -456, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -37, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 44, 10, -2 }, { 287, 10, -2 }, { -42869, 10, -4 }, { -344, 10, -2 }, { -32131, 10, -4 }, { -487, 10, -2 }, { -394, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { -556, 10, -2 }, { 556, 10, -2 }, { 47869, 10, -4 }, { 294, 10, -2 }, { 4153, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 23, 26, 26, 27, 28, 28, 30, 31, 32, 34, 34, 35, 36, 39, 39 }, aid2 { 22, 25, 31, 32, 19, 35, 36, 8, 37, 38, 37, 38, 41, 42, 41, 42 } } } } } }, 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 { 112, 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 15 }, { 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 9 }, { 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 14 }, { 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 '00000371E07BBDC30000000000000000000000000000000000003060 00000000000000014000001F08100820000C3CE19816320082C002108842215210800200002000 000888818800880A703680913194600022B6008888071888C08E40000000000000008000000000 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-hydroxy-butanoyl)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-hydroxy-1-oxobutyl)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-hydroxybutanoyl)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-hydroxybutanoyl)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-oxidanyl-butanoyl)amino]- 3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]propanoyl]amino]-3-oxidanylidene- propyl]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-hydroxy-butanoyl)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/C24H30F4N4O10P2/c1-12(33)19(29)22(36)32-18(11-14- 4-8-16(9-5-14)24(27,28)44(40,41)42)21(35)31-17(20(30)34)10-13-2-6-15(7-3-13)23 (25,26)43(37,38)39/h2-9,12,17-19,33H,10-11,29H2,1H3,(H2,30,34)(H,31,35)(H,32,3 6)(H2,37,38,39)(H2,40,41,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RTXPZNXEVNGYJK-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 { -42, 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 "672.13732981" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H30F4N4O10P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "672.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(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)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(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)O" }, { 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 { 263, 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 "672.13732981" } }, count { heavy-atom 44, 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 } } }