PC-Compounds ::= { { id { id cid 59875015 }, 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, 81, 82, 83 }, element { ac, p, p, f, f, f, f, o, o, o, o, o, o, o, o, o, n, n, 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, 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, h, h }, charge { { aid 19, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 31, 31, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 46, 47 }, aid2 { 19, 11, 12, 13, 45, 14, 15, 16, 48, 45, 45, 48, 48, 28, 32, 37, 76, 77, 78, 79, 24, 32, 55, 26, 28, 60, 27, 67, 37, 74, 75, 41, 49, 49, 80, 81, 49, 82, 83, 25, 28, 50, 30, 51, 52, 29, 37, 53, 31, 32, 54, 34, 56, 57, 35, 36, 33, 58, 59, 41, 61, 62, 42, 43, 39, 63, 40, 64, 39, 40, 45, 65, 66, 68, 69, 46, 70, 47, 71, 46, 47, 48, 72, 73 }, order { complex, 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, double, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 24, above 17, top 25, bottom 28, below 50, parity any, type tetrahedral }, tetrahedral { center 26, above 18, top 29, bottom 37, below 53, parity any, type tetrahedral }, tetrahedral { center 27, above 19, top 31, bottom 32, 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, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 3403, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 95991, 10, -4 }, { 75991, 10, -4 }, { 67331, 10, -4 }, { 87331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 95991, 10, -4 }, { 75991, 10, -4 }, { 77331, 10, -4 }, { 67331, 10, -4 }, { 87331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 80622, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 9136, 10, -3 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 71962, 10, -4 }, { 4269, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 108681, 10, -4 }, { 103312, 10, -4 }, { 9136, 10, -3 }, { 99091, 10, -4 }, { 71962, 10, -4 }, { 64231, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 48059, 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 }, { 675, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { -675, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 425, 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 }, { 575, 10, -2 }, { 187, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -94, 10, -2 }, { 113, 10, -2 }, { 237, 10, -2 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 6, 10, -2 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 63, 10, -2 }, { 41423, 10, -4 }, { 48326, 10, -4 }, { -294, 10, -2 }, { -294, 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 }, { 687, 10, -2 }, { 594, 10, -2 }, { 687, 10, -2 }, { 594, 10, -2 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 26, 27, 30, 30, 34, 34, 35, 36, 38, 38, 42, 43, 44, 44 }, aid2 { 25, 29, 19, 35, 36, 42, 43, 39, 40, 39, 40, 46, 47, 46, 47 } } } } } }, 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 { 126, 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 10 }, { 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 17 }, { 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 00000000000000014000001F08100820000C28C19814310082C00010A842215234800200012000 000888818800880860328091319420002096008888071889C08E40000000000000008000000000 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;[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]-4-guanidino-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;[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]-5-(diaminomethylideneamino)-1-oxopentan-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;[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]-5-(diaminomethylideneamino)-1-oxopentan-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;[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]-5-(diaminomethylideneamino)-1-oxopentan-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;[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]-5-[bis(azanyl)methylidene amino]-1-oxidanylidene-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;[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]-4-guanidino-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/C26H34F4N7O9P2.Ac/c27-25(28,47(41,42)43)16-7-3-14 (4-8-16)12-19(21(32)38)36-23(40)20(37-22(39)18(31)2-1-11-35-24(33)34)13-15-5-9 -17(10-6-15)26(29,30)48(44,45)46;/h3-10,18-20,31H,1-2,11-13H2,(H2,32,38)(H,36, 40)(H,37,39)(H4,33,34,35)(H2,41,42,43)(H2,44,45,46);/q-1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BIHMJGRNCVXPHZ-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 "953.21069" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H34AcF4N7O9P2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "953.6" }, { 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(CCCN=C(N)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(CCCN=C(N)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 { 282, 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 "953.21069" } }, count { heavy-atom 49, 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 } } }