PC-Compounds ::= { { id { id cid 59875055 }, 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 }, element { ac, p, p, f, f, f, f, o, o, o, o, o, o, o, o, o, o, n, 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, 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 }, charge { { aid 20, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 29, 29, 29, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 37, 38, 39, 40, 40, 41, 41, 42, 42, 42, 44, 45 }, aid2 { 20, 11, 12, 15, 43, 13, 14, 17, 46, 43, 43, 46, 46, 26, 30, 35, 74, 75, 76, 77, 47, 23, 30, 54, 25, 26, 55, 29, 69, 35, 70, 71, 47, 72, 73, 24, 26, 48, 28, 49, 50, 27, 35, 51, 31, 52, 53, 33, 34, 30, 32, 56, 40, 41, 37, 57, 58, 38, 59, 39, 60, 38, 39, 43, 47, 61, 62, 63, 64, 44, 65, 45, 66, 44, 45, 46, 67, 68 }, order { complex, single, single, double, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 23, above 18, top 24, bottom 26, below 48, parity any, type tetrahedral }, tetrahedral { center 25, above 19, top 27, bottom 35, below 51, parity any, type tetrahedral }, tetrahedral { center 29, above 20, top 30, bottom 32, below 56, 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 }, conformers { { x { { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 87331, 10, -4 }, { 67331, 10, -4 }, { 58671, 10, -4 }, { 78671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 87331, 10, -4 }, { 68671, 10, -4 }, { 58671, 10, -4 }, { 67331, 10, -4 }, { 4269, 10, -3 }, { 78671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 827, 10, -2 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 6001, 10, -3 }, { 827, 10, -2 }, { 4269, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 3403, 10, -3 }, { 100021, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 827, 10, -2 }, { 90431, 10, -4 }, { 63301, 10, -4 }, { 55571, 10, -4 } }, y { { 175, 10, -2 }, { 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 }, { 475, 10, -2 }, { -675, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 475, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 575, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 94, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -94, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 237, 10, -2 }, { 6, 10, -2 }, { 113, 10, -2 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { 456, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 63, 10, -2 }, { -156, 10, -2 }, { -63, 10, -2 }, { 537, 10, -2 }, { 444, 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 }, aid1 { 23, 25, 28, 28, 29, 31, 31, 33, 34, 36, 36, 40, 41, 42, 42 }, aid2 { 24, 27, 33, 34, 20, 40, 41, 38, 39, 38, 39, 44, 45, 44, 45 } } } } } }, charge -1, 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 { 121, 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 15 }, { 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 9 }, { 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 16 }, { 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 '00000371E07BBDC30000000000000000000000000000000000003060 00000000000000014000001F08100820000C28C19814300082C000108842215210800200002000 000888818800880860328091319420002096008888071C8BC08E40000000000000008000000000 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 "actinium;[4-amino-1-[[2-[[2-amino-1-[[4-[difluoro(phosphon o)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]ph enyl]methyl]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]azanide" }, { 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 "actinium;[5-amino-1-[[1-[[1-amino-3-[4-[difluoro(phosphono )methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl ]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]azanide" }, { 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 "actinium;[5-amino-1-[[1-[[1-amino-3-[4-[difluoro(phosphono )methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl ]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]azanide" }, { 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 "actinium;[5-amino-1-[[1-[[1-amino-3-[4-[difluoro(phosphono )methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl ]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]azanide" }, { 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 "actinium;[5-azanyl-1-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-p hosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl )-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanyl idene)pentan-2-yl]azanide" }, { 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 "actinium;[4-amino-1-[[2-[[2-amino-1-[4-[difluoro(phosphono )methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2- keto-ethyl]carbamoyl]-4-keto-butyl]azanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30F4N5O10P2.Ac/c26-24(27,45(39,40)41)15-5-1-1 3(2-6-15)11-18(21(32)36)33-23(38)19(34-22(37)17(30)9-10-20(31)35)12-14-3-7-16( 8-4-14)25(28,29)46(42,43)44;/h1-8,17-19,30H,9-12H2,(H2,31,35)(H2,32,36)(H,33,3 8)(H,34,37)(H2,39,40,41)(H2,42,43,44);/q-1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QUOJDMHWEOFENU-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 "925.16815" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30AcF4N5O10P2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "925.5" }, { 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(=CC=C1CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O )O)NC(=O)C(CCC(=O)N)[NH-])C(F)(F)P(=O)(O)O.[Ac]" }, { 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(=CC=C1CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O )O)NC(=O)C(CCC(=O)N)[NH-])C(F)(F)P(=O)(O)O.[Ac]" }, { 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 { 26, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "925.16815" } }, count { heavy-atom 47, 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 2, tautomers -1 } } }