PC-Compounds ::= { { id { id cid 59035276 }, 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 }, element { ac, ac, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 9, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25 }, aid2 { 9, 4, 10, 14, 14, 31, 19, 24, 20, 36, 24, 25, 12, 13, 15, 18, 24, 38, 39, 13, 14, 26, 15, 27, 16, 28, 29, 17, 19, 30, 18, 20, 21, 32, 33, 22, 23, 34, 23, 35, 25, 37 }, order { complex, complex, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 3, top 4, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 19, below 30, 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 }, conformers { { x { { 2, 10, 0 }, { 51276, 10, -4 }, { 42015, 10, -4 }, { 44205, 10, -4 }, { 68943, 10, -4 }, { 81018, 10, -4 }, { 6108, 10, -3 }, { 96574, 10, -4 }, { 25592, 10, -4 }, { 49381, 10, -4 }, { 78377, 10, -4 }, { 34583, 10, -4 }, { 26292, 10, -4 }, { 46793, 10, -4 }, { 29049, 10, -4 }, { 5951, 10, -3 }, { 67281, 10, -4 }, { 63698, 10, -4 }, { 60033, 10, -4 }, { 77543, 10, -4 }, { 70127, 10, -4 }, { 8416, 10, -3 }, { 80428, 10, -4 }, { 69467, 10, -4 }, { 86691, 10, -4 }, { 37746, 10, -4 }, { 20187, 10, -4 }, { 28998, 10, -4 }, { 22906, 10, -4 }, { 65174, 10, -4 }, { 3982, 10, -3 }, { 53879, 10, -4 }, { 5822, 10, -3 }, { 67838, 10, -4 }, { 9028, 10, -3 }, { 87131, 10, -4 }, { 84446, 10, -4 }, { 78701, 10, -4 }, { 83576, 10, -4 } }, y { { -13691, 10, -4 }, { -9087, 10, -4 }, { 27129, 10, -4 }, { -2016, 10, -4 }, { -14829, 10, -4 }, { -5174, 10, -4 }, { -30262, 10, -4 }, { 28241, 10, -4 }, { -5401, 10, -4 }, { 17303, 10, -4 }, { -29355, 10, -4 }, { -1013, 10, -4 }, { 4579, 10, -4 }, { 7644, 10, -4 }, { 14192, 10, -4 }, { -303, 10, -4 }, { 5991, 10, -4 }, { 15326, 10, -4 }, { -10289, 10, -4 }, { 4203, 10, -4 }, { 23521, 10, -4 }, { 12247, 10, -4 }, { 21971, 10, -4 }, { -24815, 10, -4 }, { 29767, 10, -4 }, { -6345, 10, -4 }, { 5656, 10, -4 }, { 20391, 10, -4 }, { 1503, 10, -3 }, { -2824, 10, -4 }, { -6399, 10, -4 }, { -9533, 10, -4 }, { -16218, 10, -4 }, { 29284, 10, -4 }, { 11253, 10, -4 }, { -6215, 10, -4 }, { 35547, 10, -4 }, { -35547, 10, -4 }, { -25978, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 14, 16, 17, 17, 18, 20, 21, 22 }, aid2 { 9, 15, 4, 19, 18, 20, 21, 22, 23, 23 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 543, 10, 0 } }, { 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 8 }, { 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 3 }, { 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 4 }, { 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 '00000371C07338000000000000000000000016000000000000003C58 80000580160000B10000001E00140800000D2CE1980630CE8250060088022C52D8008200002522 002088010E6CC90A6632C2D5939C710867C019D8D987FED8F38EC0000142000A00008000028400 140000000000000000'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-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidate tracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate" }, { 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;carbamic acid (4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]t etradeca-2(7),3,5-trien-8-yl)methyl ester" }, { 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;(4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidate tracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl )methyl carbamate" }, { 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;(4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidate tracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate" }, { 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;[4-methanoyl-6,9-bis(oxidanyl)-14-oxa-1-aza-11-az anidatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate" }, { 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;carbamic acid (4-formyl-6,9-dihydroxy-14-oxa-1-aza-11-azanidatetracyclo[7.4.1.02,7.010,12]t etradeca-2(7),3,5-trien-8-yl)methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14N3O6.2Ac/c15-13(20)22-5-7-11-9(1-6(4-18)2-1 0(11)19)17-3-8-12(16-8)14(7,21)23-17;;/h1-2,4,7-8,12,19,21H,3,5H2,(H2,15,20);; /q-1;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PUUMVBOYNLAHLD-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 "774.14376" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14Ac2N3O6-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "774.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C([N-]2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O.[Ac].[ Ac]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C([N-]2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)COC(=O)N)O.[Ac].[ 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 { 123, 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 "774.14376" } }, count { heavy-atom 25, 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 3, tautomers -1 } } }