PC-Compounds ::= { { id { id cid 6918182 }, 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 }, element { sr, sr, s, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 4, value -1 }, { aid 6, value -1 }, { aid 7, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 3, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 14, 17, 21, 21, 22, 23, 22, 23, 25, 25, 14, 18, 19, 24, 16, 16, 17, 20, 24, 21, 22, 26, 27, 23, 28, 29, 25, 30, 31 }, order { single, single, single, double, single, single, double, double, single, double, single, single, single, triple, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3631, 10, -3 }, { 6061, 10, -3 }, { 44935, 10, -4 }, { 51372, 10, -4 }, { 37545, 10, -4 }, { 29239, 10, -4 }, { 4631, 10, -3 }, { 2, 10, 0 }, { 6262, 10, -3 }, { 69849, 10, -4 }, { 83676, 10, -4 }, { 4631, 10, -3 }, { 7499, 10, -3 }, { 50137, 10, -4 }, { 6061, 10, -3 }, { 59805, 10, -4 }, { 51372, 10, -4 }, { 3631, 10, -3 }, { 53381, 10, -4 }, { 69849, 10, -4 }, { 47545, 10, -4 }, { 29239, 10, -4 }, { 53381, 10, -4 }, { 67398, 10, -4 }, { 73676, 10, -4 }, { 37914, 10, -4 }, { 30941, 10, -4 }, { 5937, 10, -3 }, { 56481, 10, -4 }, { 70659, 10, -4 }, { 75996, 10, -4 } }, y { { -35866, 10, -4 }, { 35866, 10, -4 }, { 5986, 10, -4 }, { 32039, 10, -4 }, { 22801, 10, -4 }, { -28795, 10, -4 }, { -35866, 10, -4 }, { -14968, 10, -4 }, { -32622, 10, -4 }, { 32039, 10, -4 }, { 22801, 10, -4 }, { -11724, 10, -4 }, { -13188, 10, -4 }, { -2485, 10, -4 }, { 9735, 10, -4 }, { -173, 10, -4 }, { 13562, 10, -4 }, { -11724, 10, -4 }, { -18795, 10, -4 }, { 13562, 10, -4 }, { 22801, 10, -4 }, { -18795, 10, -4 }, { -28795, 10, -4 }, { -6681, 10, -4 }, { 22801, 10, -4 }, { -5735, 10, -4 }, { -8624, 10, -4 }, { -204, 10, -2 }, { -13426, 10, -4 }, { 7415, 10, -4 }, { 12753, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 15, 15 }, aid2 { 14, 17, 16, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 533, 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 "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '0000037180733C004000000004000000000000000001200000000000 00000000000000018000001E04000000000C00C1D8040089830000089C0600D04800A300806508 18008811884CC80AA632E094B184110864C001F8C90E9837020E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylato methyl)-4-cyano-thiophene-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylato methyl)-4-cyano-2-thiophenecarboxylate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylato methyl)-4-cyanothiophene-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylato methyl)-4-cyanothiophene-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "distrontium;5-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amin o]-4-cyano-3-(2-oxidanidyl-2-oxidanylidene-ethyl)thiophene-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylato methyl)-4-cyano-2-thenoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)2 3-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22); ;/q;2*+2/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XXUZFRDUEGQHOV-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "513.7957108" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H6N2O8SSr2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "513.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O -].[Sr+2].[Sr+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O -].[Sr+2].[Sr+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 216, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "513.7957108" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }