PC-Compounds ::= { { id { id cid 24819152 }, 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 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 7, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 5, 6, 14, 21, 4, 8, 9, 22, 11, 17, 23, 20, 14, 15, 17, 14, 17, 20, 15, 46, 16, 18, 20, 19, 34, 24, 25, 35, 36, 37, 28, 29, 26, 27, 26, 38, 27, 39, 40, 41, 31, 42, 32, 43, 31, 32, 33, 44, 45, 47, 48, 49 }, order { double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 15, lbottom 20, right 18, rtop 34, rbottom 19, parity opposite, 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, 47, 48, 49 }, conformers { { x { { 136492, 10, -4 }, { 54641, 10, -4 }, { 133385, 10, -4 }, { 63301, 10, -4 }, { 145997, 10, -4 }, { 126987, 10, -4 }, { 97942, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 123923, 10, -4 }, { 139221, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 133385, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 139598, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 145492, 10, -4 }, { 141525, 10, -4 }, { 133705, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 109893, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 10854, 10, -4 }, { -11699, 10, -4 }, { -14746, 10, -4 }, { -16699, 10, -4 }, { 7747, 10, -4 }, { 1396, 10, -3 }, { -16699, 10, -4 }, { -20359, 10, -4 }, { -3038, 10, -4 }, { -1699, 10, -4 }, { -6699, 10, -4 }, { -16699, 10, -4 }, { 13301, 10, -4 }, { 1349, 10, -4 }, { 3301, 10, -4 }, { -1699, 10, -4 }, { -11699, 10, -4 }, { 3301, 10, -4 }, { -1699, 10, -4 }, { -11699, 10, -4 }, { 20359, 10, -4 }, { -6699, 10, -4 }, { -11699, 10, -4 }, { 3301, 10, -4 }, { -11699, 10, -4 }, { -1699, 10, -4 }, { -16699, 10, -4 }, { -11699, 10, -4 }, { 3301, 10, -4 }, { 3301, 10, -4 }, { -6699, 10, -4 }, { 8301, 10, -4 }, { 8301, 10, -4 }, { 9501, 10, -4 }, { 18433, 10, -4 }, { 26252, 10, -4 }, { 22285, 10, -4 }, { 9501, 10, -4 }, { -14799, 10, -4 }, { 1401, 10, -4 }, { -22899, 10, -4 }, { -17899, 10, -4 }, { 6401, 10, -4 }, { -9799, 10, -4 }, { 14501, 10, -4 }, { 16401, 10, -4 }, { 13671, 10, -4 }, { 11401, 10, -4 }, { 2932, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 22, 22, 23, 23, 24, 25, 28, 29, 30, 30 }, aid2 { 24, 25, 28, 29, 26, 27, 26, 27, 31, 32, 31, 32 } } } } } }, 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 { 113, 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 "2021.10.14" }, value ival 9 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB8006000000000000000000000000001000000003060 80000000000040014000001E04104000000C0481D800B3078340000AA80223723470CA1041E020 000988192608D808262A80591284300024C01108898780C0000E30000000000000006000000000 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 "[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo [4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate" }, { 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 "4-methylbenzenesulfonic acid [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6- ylidene)methyl]phenyl] ester" }, { 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 "[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thia diazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate" }, { 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 "[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo [4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate" }, { 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 "[4-[(Z)-(5-azanylidene-3-methylsulfonyl-7-oxidanylidene-[1 ,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate" }, { 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 "4-methylbenzenesulfonic acid [4-[(Z)-(5-imino-7-keto-3-mesyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene) methyl]phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16N4O6S3/c1-12-3-9-15(10-4-12)33(28,29)30-14- 7-5-13(6-8-14)11-16-17(21)24-19(22-18(16)25)31-23-20(24)32(2,26)27/h3-11,21H,1 -2H3/b16-11-,21-17?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DAKDJSMVEJGCER-XGMUFTHNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.02319776" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16N4O6S3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "504.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C3C(=N)N4C(=NC3=O)S N=C4S(=O)(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)/C=C\3/C(=N)N4C(=NC3= O)SN=C4S(=O)(=O)C" }, { 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 { 188, 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 "504.02319776" } }, count { heavy-atom 33, 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 } } }