PC-Compounds ::= { { id { id cid 2160308 }, 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, o, o, o, n, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 2, 10, 11, 15, 27, 28, 6, 12, 13, 9, 12, 15, 33, 9, 10, 12, 11, 29, 30, 31, 32, 14, 16, 18, 19, 17, 20, 34, 21, 35, 36, 22, 37, 38, 39, 40, 22, 41, 23, 24, 42, 25, 43, 26, 44, 27, 45, 27, 46, 47, 48, 49 }, order { double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 10, bottom 11, below -1, 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, 48, 49 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 41426, 10, -4 }, { 27533, 10, -4 }, { 60687, 10, -4 }, { 54809, 10, -4 }, { 57899, 10, -4 }, { 45298, 10, -4 }, { 45298, 10, -4 }, { 35836, 10, -4 }, { 35836, 10, -4 }, { 54809, 10, -4 }, { 70687, 10, -4 }, { 75687, 10, -4 }, { 51208, 10, -4 }, { 75687, 10, -4 }, { 54298, 10, -4 }, { 85687, 10, -4 }, { 70687, 10, -4 }, { 85687, 10, -4 }, { 47607, 10, -4 }, { 90687, 10, -4 }, { 50697, 10, -4 }, { 37825, 10, -4 }, { 44005, 10, -4 }, { 31134, 10, -4 }, { 34224, 10, -4 }, { 30623, 10, -4 }, { 38346, 10, -4 }, { 30462, 10, -4 }, { 30462, 10, -4 }, { 38346, 10, -4 }, { 63964, 10, -4 }, { 72587, 10, -4 }, { 59772, 10, -4 }, { 58115, 10, -4 }, { 88787, 10, -4 }, { 65317, 10, -4 }, { 67587, 10, -4 }, { 76056, 10, -4 }, { 88787, 10, -4 }, { 96887, 10, -4 }, { 56761, 10, -4 }, { 35909, 10, -4 }, { 45921, 10, -4 }, { 25069, 10, -4 }, { 36519, 10, -4 }, { 32539, 10, -4 }, { 24726, 10, -4 } }, y { { -28229, 10, -4 }, { -28229, 10, -4 }, { -5276, 10, -4 }, { 36039, 10, -4 }, { -28229, 10, -4 }, { -3632, 10, -3 }, { -10629, 10, -4 }, { -23229, 10, -4 }, { -33229, 10, -4 }, { -20182, 10, -4 }, { -36277, 10, -4 }, { -20139, 10, -4 }, { -28229, 10, -4 }, { -3689, 10, -3 }, { -3197, 10, -4 }, { -19569, 10, -4 }, { 6313, 10, -4 }, { -3689, 10, -3 }, { -4555, 10, -3 }, { -19569, 10, -4 }, { 13745, 10, -4 }, { -28229, 10, -4 }, { 23255, 10, -4 }, { 11666, 10, -4 }, { 30687, 10, -4 }, { 19097, 10, -4 }, { 28608, 10, -4 }, { 4555, 10, -3 }, { -14513, 10, -4 }, { -1709, 10, -3 }, { -39369, 10, -4 }, { -41946, 10, -4 }, { -934, 10, -3 }, { -142, 10, -2 }, { 3403, 10, -4 }, { 11199, 10, -4 }, { -42259, 10, -4 }, { -4245, 10, -3 }, { -50919, 10, -4 }, { -4865, 10, -3 }, { -142, 10, -2 }, { -28229, 10, -4 }, { 24544, 10, -4 }, { 5769, 10, -4 }, { 36584, 10, -4 }, { 17808, 10, -4 }, { 43634, 10, -4 }, { 51446, 10, -4 }, { 47466, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 5, 5, 6, 8, 8, 13, 13, 14, 16, 18, 20, 21, 21, 23, 24, 25, 26 }, aid2 { 10, 6, 12, 9, 9, 12, 14, 16, 18, 20, 22, 22, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 581, 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 5 }, { 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 '00000371E07B30004000000000000000000000000001624000003060 0000000016000001D000001E04180000000C0C85DE02B3F692C8040AAA0327727440D20C232122 101D9821366C988C2672E4FDDB84B4287CDD13E8E82798C8808E20000000000200004000000000 040000000000000000'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-(4-methoxyphenyl)-N-[2-(o-tolyl)-5-oxo-4,6-dihydrothieno [3,4-c]pyrazol-3-yl]acetamide" }, { 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-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydr othieno[3,4-c]pyrazol-3-yl]acetamide" }, { 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-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxo-4,6 -dihydrothieno[3,4-c]pyrazol-3-yl]acetamide" }, { 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-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxo-4,6-dihydr othieno[3,4-c]pyrazol-3-yl]acetamide" }, { 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 "2-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-5-oxidanylidene- 4,6-dihydrothieno[3,4-c]pyrazol-3-yl]ethanamide" }, { 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 "N-[5-keto-2-(o-tolyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl ]-2-(4-methoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21N3O3S/c1-14-5-3-4-6-19(14)24-21(17-12-28(26 )13-18(17)23-24)22-20(25)11-15-7-9-16(27-2)10-8-15/h3-10H,11-13H2,1-2H3,(H,22, 25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LONXMPWNXOAKRL-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 { 21, 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 "395.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { 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=C1N2C(=C3CS(=O)CC3=N2)NC(=O)CC4=CC=C(C=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=C1N2C(=C3CS(=O)CC3=N2)NC(=O)CC4=CC=C(C=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 { 924, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.13036271" } }, count { heavy-atom 28, 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 } } }