PC-Compounds ::= { { id { id cid 59875005 }, 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 { ac, 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 }, charge { { aid 20, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 14, 15, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 40, 42, 43, 44, 44, 44 }, aid2 { 20, 12, 13, 16, 41, 14, 15, 17, 45, 41, 41, 45, 45, 25, 31, 70, 30, 34, 71, 72, 73, 74, 22, 30, 52, 24, 25, 53, 28, 67, 34, 68, 69, 23, 25, 46, 27, 47, 48, 26, 34, 49, 29, 50, 51, 32, 33, 30, 31, 54, 36, 37, 44, 55, 38, 56, 39, 57, 38, 39, 41, 42, 58, 43, 59, 60, 61, 42, 43, 45, 62, 63, 64, 65, 66 }, order { complex, 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, 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 22, above 18, top 23, bottom 25, below 46, parity any, type tetrahedral }, tetrahedral { center 24, above 19, top 26, bottom 34, below 49, parity any, type tetrahedral }, tetrahedral { center 28, above 20, top 30, bottom 31, below 54, parity any, type tetrahedral }, tetrahedral { center 31, above 9, top 28, bottom 44, below 55, 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 { { 103312, 10, -4 }, { 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 }, { 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 { { -525, 10, -2 }, { 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 }, { -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 { 22, 24, 27, 27, 28, 29, 29, 31, 32, 33, 35, 35, 36, 37, 40, 40 }, aid2 { 23, 26, 32, 33, 20, 36, 37, 9, 38, 39, 38, 39, 42, 43, 42, 43 } } } } } }, charge -1, 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 { 113, 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 "actinium;[1-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl ]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]met hyl]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]azanide" }, { 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 "actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl] phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxop ropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]azanide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl] phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxop ropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]azanide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl] phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxop ropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]azanide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono- methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phospho no-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanyliden e-butan-2-yl]azanide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl] benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-eth yl]carbamoyl]-2-hydroxy-propyl]azanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H29F4N4O10P2.Ac/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;/h2-9,12,17-19,29,33H,10-11H2,1H3,(H2,30,34)(H,31,35)(H, 32,36)(H2,37,38,39)(H2,40,41,42);/q-1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IJKGVCIILDIROM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "898.15726" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H29AcF4N4O10P2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "898.5" }, { 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)[NH-])O.[Ac]" }, { 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)[NH-])O.[Ac]" }, { 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 { 238, 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 "898.15726" } }, 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 2, tautomers -1 } } }