PC-Compounds ::= { { id { id cid 4836130 }, 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 }, element { s, s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 18, 15, 12, 13, 19, 29, 12, 13, 14, 8, 10, 15, 18, 18, 22, 36, 11, 12, 30, 13, 31, 32, 16, 17, 19, 33, 20, 34, 21, 21, 35, 37, 23, 24, 25, 38, 26, 39, 27, 28, 27, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 5127, 10, -3 }, { 6887, 10, -3 }, { 49547, 10, -4 }, { 84748, 10, -4 }, { 49827, 10, -4 }, { 67147, 10, -4 }, { 5627, 10, -3 }, { 4627, 10, -3 }, { 33669, 10, -4 }, { 62147, 10, -4 }, { 72147, 10, -4 }, { 59057, 10, -4 }, { 75238, 10, -4 }, { 67147, 10, -4 }, { 5936, 10, -3 }, { 58487, 10, -4 }, { 75808, 10, -4 }, { 43179, 10, -4 }, { 58487, 10, -4 }, { 75808, 10, -4 }, { 67147, 10, -4 }, { 3159, 10, -3 }, { 39021, 10, -4 }, { 22079, 10, -4 }, { 36942, 10, -4 }, { 2, 10, 0 }, { 27431, 10, -4 }, { 44374, 10, -4 }, { 49827, 10, -4 }, { 64962, 10, -4 }, { 78212, 10, -4 }, { 71499, 10, -4 }, { 53118, 10, -4 }, { 81177, 10, -4 }, { 81177, 10, -4 }, { 29061, 10, -4 }, { 67147, 10, -4 }, { 44918, 10, -4 }, { 17472, 10, -4 }, { 14103, 10, -4 }, { 26142, 10, -4 }, { 48522, 10, -4 }, { 48981, 10, -4 }, { 40225, 10, -4 }, { 43627, 10, -4 }, { 49827, 10, -4 }, { 56027, 10, -4 } }, y { { 24355, 10, -4 }, { 21567, 10, -4 }, { -11725, 10, -4 }, { -11725, 10, -4 }, { -44512, 10, -4 }, { -14512, 10, -4 }, { 8966, 10, -4 }, { 8966, 10, -4 }, { 21567, 10, -4 }, { 876, 10, -4 }, { 876, 10, -4 }, { -8635, 10, -4 }, { -8635, 10, -4 }, { -24512, 10, -4 }, { 18477, 10, -4 }, { -29512, 10, -4 }, { -29512, 10, -4 }, { 18477, 10, -4 }, { -39512, 10, -4 }, { -39512, 10, -4 }, { -44512, 10, -4 }, { 31348, 10, -4 }, { 3804, 10, -3 }, { 34438, 10, -4 }, { 47821, 10, -4 }, { 4422, 10, -3 }, { 50911, 10, -4 }, { 54512, 10, -4 }, { -54512, 10, -4 }, { 64, 10, -2 }, { 2165, 10, -4 }, { 7042, 10, -4 }, { -26412, 10, -4 }, { -26412, 10, -4 }, { -42612, 10, -4 }, { 17418, 10, -4 }, { -50712, 10, -4 }, { 36124, 10, -4 }, { 3029, 10, -3 }, { 46136, 10, -4 }, { 56976, 10, -4 }, { 49905, 10, -4 }, { 58661, 10, -4 }, { 5912, 10, -3 }, { -54512, 10, -4 }, { -60712, 10, -4 }, { -54512, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 10, 14, 14, 16, 17, 19, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 15, 18, 8, 15, 18, 7, 16, 17, 19, 20, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 716, 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 6 }, { 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 '00000371E07BB0006000000000000000000000000001620000003060 00000000000000014000001E04180000000C2CC1980633C683C00408AC02255270009208006122 081988018E6C880C663AC4F9BB94302866D439C8E80795D0030E00000042000000000000008400 000000000000000000'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 "1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-thioxo-1,3,4- thiadiazol-3-yl]pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-sulfanylidene -1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-sulfanylidene -1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-sulfanylidene -1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-[5-[(3-methylphenyl)amino]-2-sulfany lidene-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione" }, { 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 "1-(3-methoxyphenyl)-3-[5-(m-toluidino)-2-thioxo-1,3,4-thia diazol-3-yl]pyrrolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18N4O3S2/c1-12-5-3-6-13(9-12)21-19-22-24(20(2 8)29-19)16-11-17(25)23(18(16)26)14-7-4-8-15(10-14)27-2/h3-10,16H,11H2,1-2H3,(H ,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOHDTOSGEKDTHE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "426.08203280" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC" }, { 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 { 132, 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 "426.08203280" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }