PC-Compounds ::= { { id { id cid 24818837 }, 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 }, element { br, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 25, 4, 5, 14, 21, 11, 17, 19, 24, 27, 28, 31, 27, 14, 15, 17, 14, 17, 19, 15, 38, 16, 18, 19, 20, 32, 22, 23, 33, 34, 35, 25, 36, 26, 37, 25, 26, 39, 28, 29, 30, 40, 31, 41, 42 }, order { single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 16, ltop 15, lbottom 19, right 18, rtop 32, rbottom 20, 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 }, conformers { { x { { 44487, 10, -4 }, { 117678, 10, -4 }, { 114571, 10, -4 }, { 127183, 10, -4 }, { 108172, 10, -4 }, { 79128, 10, -4 }, { 44487, 10, -4 }, { 26691, 10, -4 }, { 53147, 10, -4 }, { 105109, 10, -4 }, { 120407, 10, -4 }, { 96448, 10, -4 }, { 96448, 10, -4 }, { 114571, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 120784, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 79128, 10, -4 }, { 126677, 10, -4 }, { 12271, 10, -3 }, { 114891, 10, -4 }, { 61808, 10, -4 }, { 75837, 10, -4 }, { 91079, 10, -4 }, { 61808, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { 14983, 10, -4 }, { 22536, 10, -4 }, { -3064, 10, -4 }, { 19429, 10, -4 }, { 25642, 10, -4 }, { -5017, 10, -4 }, { -5017, 10, -4 }, { -15949, 10, -4 }, { -20017, 10, -4 }, { 9983, 10, -4 }, { 4983, 10, -4 }, { -5017, 10, -4 }, { 24983, 10, -4 }, { 13031, 10, -4 }, { 14983, 10, -4 }, { 9983, 10, -4 }, { -17, 10, -4 }, { 14983, 10, -4 }, { -17, 10, -4 }, { 9983, 10, -4 }, { 32041, 10, -4 }, { 14983, 10, -4 }, { -17, 10, -4 }, { -17, 10, -4 }, { 9983, 10, -4 }, { -5017, 10, -4 }, { -15017, 10, -4 }, { -20017, 10, -4 }, { -29962, 10, -4 }, { -32041, 10, -4 }, { -23381, 10, -4 }, { 21183, 10, -4 }, { 30115, 10, -4 }, { 37934, 10, -4 }, { 33967, 10, -4 }, { 21183, 10, -4 }, { -3117, 10, -4 }, { 28083, 10, -4 }, { -11217, 10, -4 }, { -3411, 10, -3 }, { -37705, 10, -4 }, { -22733, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 20, 20, 22, 23, 24, 24, 28, 29, 30 }, aid2 { 28, 31, 22, 23, 25, 26, 25, 26, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 102, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371C07BB8006010000000000000000000000001220000003040 0000000000004001C000001E0450400001AC04A19802B30E8340044AA802ABF2BC728A1801E420 040988016608F80D263A847D1E863B20A4C0110AAB9788E6080E20000010000004004000002000 000800000000000000'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 "[2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thi adiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-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-furancarboxylic acid [2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyri midin-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 "2021.05.07" }, value sval "[2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1, 2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-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 "[2-bromo-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thi adiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] furan-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-[(Z)-(5-azanylidene-3-methylsulfonyl-7-oxidanylidene-[1 ,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-bromanyl-phenyl] furan-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 "furan-2-carboxylic acid [2-bromo-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 "2021.05.07" }, value sval "InChI=1S/C18H11BrN4O6S2/c1-31(26,27)18-22-30-17-21-15(24)1 0(14(20)23(17)18)7-9-4-5-12(11(19)8-9)29-16(25)13-3-2-6-28-13/h2-8,20H,1H3/b10 -7-,20-14?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QIWDORPAKUKKSO-IHCXJTTMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "521.93034" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H11BrN4O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=NSC2=NC(=O)C(=CC3=CC(=C(C=C3)OC(=O)C4=CC=CO4) Br)C(=N)N21" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\C3=CC(=C(C=C3)OC(=O)C4=CC=CO 4)Br)/C(=N)N21" }, { 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 { 176, 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 "521.93034" } }, count { heavy-atom 31, 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 } } }