PC-Compounds ::= { { id { id cid 24818838 }, 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 }, element { s, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 18, 18, 18, 19, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 6, 7, 17, 25, 16, 17, 28, 32, 24, 27, 23, 29, 20, 27, 11, 15, 16, 17, 16, 20, 15, 40, 15, 19, 20, 19, 21, 22, 33, 23, 34, 26, 35, 24, 26, 36, 37, 38, 39, 28, 30, 41, 42, 43, 31, 44, 32, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 15, lbottom 20, right 19, rtop 18, rbottom 33, parity same, type planar } }, 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 }, conformers { { x { { 886, 10, -2 }, { 72764, 10, -4 }, { 2057, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 886, 10, -2 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 986, 10, -2 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3675, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 986, 10, -2 }, { 1048, 10, -2 }, { 986, 10, -2 }, { 23291, 10, -4 }, { 6001, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 42647, 10, -4 }, { 37304, 10, -4 }, { 20016, 10, -4 } }, y { { -35194, 10, -4 }, { -43242, 10, -4 }, { 35684, 10, -4 }, { 14806, 10, -4 }, { 4806, 10, -4 }, { -45194, 10, -4 }, { -25194, 10, -4 }, { -45194, 10, -4 }, { 14806, 10, -4 }, { -30194, 10, -4 }, { -27147, 10, -4 }, { -45194, 10, -4 }, { -15194, 10, -4 }, { -30194, 10, -4 }, { -25194, 10, -4 }, { -40194, 10, -4 }, { -35194, 10, -4 }, { -15194, 10, -4 }, { -25194, 10, -4 }, { -40194, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { -194, 10, -4 }, { 4806, 10, -4 }, { -35194, 10, -4 }, { -194, 10, -4 }, { 19806, 10, -4 }, { 29806, 10, -4 }, { 14806, 10, -4 }, { 35684, 10, -4 }, { 45194, 10, -4 }, { 45194, 10, -4 }, { -28294, 10, -4 }, { -13294, 10, -4 }, { -13294, 10, -4 }, { -41394, 10, -4 }, { -35194, 10, -4 }, { -28994, 10, -4 }, { 2906, 10, -4 }, { -12094, 10, -4 }, { 14806, 10, -4 }, { 21006, 10, -4 }, { 14806, 10, -4 }, { 33768, 10, -4 }, { 5021, 10, -3 }, { 5021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 18, 18, 21, 22, 23, 24, 28, 30, 31 }, aid2 { 28, 32, 21, 22, 23, 26, 24, 26, 30, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 103, 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 10 }, { 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 1 }, { 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 6 }, { 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 '00000371C07BB8006000000000000000000000000001220000003040 0000000000004001C000001E04180000000C0485D802B30F8240040AAC0223F23C70931981E428 105988192688D80D263AA47D1A863B22A4C0112AA98788C0100E20000100000040004000020000 008000000000000000'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 "[4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo [3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] 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 "2021.05.07" }, value sval "2-thiophenecarboxylic acid [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6- ylidene)methyl]-2-methoxyphenyl] 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 "[4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thia diazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate" }, { 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 "[4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo [3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate" }, { 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 "[4-[(E)-(5-azanylidene-2-methylsulfonyl-7-oxidanylidene-[1 ,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] thiophene-2-carboxylate" }, { 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 "thiophene-2-carboxylic acid [4-[(E)-(5-imino-7-keto-2-mesyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene) methyl]-2-methoxy-phenyl] 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/C19H14N4O6S3/c1-28-13-9-10(5-6-12(13)29-17(25)14- 4-3-7-30-14)8-11-15(20)23-18(21-16(11)24)31-19(22-23)32(2,26)27/h3-9,20H,1-2H3 /b11-8+,20-15?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UTGDASUVEMUUHM-GEVAWUEVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.00754770" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14N4O6S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)S(=O)(=O)C)OC(= O)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)/C=C/2\C(=N)N3C(=NC2=O)SC(=N3)S(=O)(=O)C)O C(=O)C4=CC=CS4" }, { 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 { 201, 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 "490.00754770" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }