PC-Compounds ::= { { id { id cid 19686846 }, 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, 50, 51 }, element { s, s, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 22, 16, 17, 18, 27, 25, 29, 28, 30, 25, 28, 12, 13, 16, 14, 15, 17, 16, 19, 39, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 18, 23, 20, 21, 25, 22, 24, 28, 26, 40, 41, 42, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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, 50, 51 }, conformers { { x { { 62633, 10, -4 }, { 71863, 10, -4 }, { 54543, 10, -4 }, { 72908, 10, -4 }, { 29511, 10, -4 }, { 75366, 10, -4 }, { 34863, 10, -4 }, { 61353, 10, -4 }, { 63203, 10, -4 }, { 63203, 10, -4 }, { 54543, 10, -4 }, { 54543, 10, -4 }, { 71863, 10, -4 }, { 54543, 10, -4 }, { 71863, 10, -4 }, { 63203, 10, -4 }, { 63203, 10, -4 }, { 71863, 10, -4 }, { 54543, 10, -4 }, { 46453, 10, -4 }, { 49543, 10, -4 }, { 59543, 10, -4 }, { 80999, 10, -4 }, { 43665, 10, -4 }, { 36942, 10, -4 }, { 8769, 10, -3 }, { 8269, 10, -3 }, { 65421, 10, -4 }, { 2, 10, 0 }, { 81244, 10, -4 }, { 48437, 10, -4 }, { 52422, 10, -4 }, { 73984, 10, -4 }, { 77969, 10, -4 }, { 52422, 10, -4 }, { 48437, 10, -4 }, { 77969, 10, -4 }, { 73984, 10, -4 }, { 49173, 10, -4 }, { 82288, 10, -4 }, { 38649, 10, -4 }, { 40021, 10, -4 }, { 48681, 10, -4 }, { 93856, 10, -4 }, { 85212, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 76228, 10, -4 }, { 84888, 10, -4 }, { 8626, 10, -3 } }, y { { -25583, 10, -4 }, { -9705, 10, -4 }, { 40295, 10, -4 }, { 5024, 10, -3 }, { -29184, 10, -4 }, { -42138, 10, -4 }, { -12711, 10, -4 }, { -52319, 10, -4 }, { 5295, 10, -4 }, { 25295, 10, -4 }, { -9705, 10, -4 }, { 10295, 10, -4 }, { 10295, 10, -4 }, { 20295, 10, -4 }, { 20295, 10, -4 }, { -4705, 10, -4 }, { 35295, 10, -4 }, { 40295, 10, -4 }, { -19705, 10, -4 }, { -25583, 10, -4 }, { -35094, 10, -4 }, { -35094, 10, -4 }, { 36228, 10, -4 }, { -43184, 10, -4 }, { -22493, 10, -4 }, { 43659, 10, -4 }, { 52319, 10, -4 }, { -43184, 10, -4 }, { -26094, 10, -4 }, { -50229, 10, -4 }, { 11372, 10, -4 }, { 4469, 10, -4 }, { 4469, 10, -4 }, { 11372, 10, -4 }, { 26121, 10, -4 }, { 19218, 10, -4 }, { 19218, 10, -4 }, { 26121, 10, -4 }, { -6605, 10, -4 }, { 30163, 10, -4 }, { -3954, 10, -3 }, { -482, 10, -2 }, { -46828, 10, -4 }, { 43011, 10, -4 }, { 57983, 10, -4 }, { -20197, 10, -4 }, { -24178, 10, -4 }, { -3199, 10, -3 }, { -53873, 10, -4 }, { -55244, 10, -4 }, { -46584, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 18, 19, 20, 21, 23, 26 }, aid2 { 19, 22, 18, 27, 23, 20, 21, 22, 26, 27 } } } } } }, 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 { 685, 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 8 }, { 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 '00000371E07B38006000000000000000000000000001224000002C00 0000000000000001E000001E04100000000C04E1D806338D83C004488C02A9D2D8028308806528 19088811CE4CC88E663AE4B5BF9719A8EEC613F8E9E698370A0E80000000000000000000000000 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 "dimethyl 5-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-3-methyl-thiophene-2, 4-dicarboxylate" }, { 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 "5-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidene methyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl 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 "dimethyl 5-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-3-methylthiophene-2,4 -dicarboxylate" }, { 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 "dimethyl 5-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-3-methylthiophene-2,4 -dicarboxylate" }, { 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 "dimethyl 5-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-3-methyl-thiophene -2,4-dicarboxylate" }, { 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 "5-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-3-methyl-t hiophene-2,4-dicarboxylic acid dimethyl 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/C19H21N3O6S2/c1-11-13(17(24)26-2)15(30-14(11)18(2 5)27-3)20-19(29)22-8-6-21(7-9-22)16(23)12-5-4-10-28-12/h4-5,10H,6-9H2,1-3H3,(H ,20,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IFRQZVGKXFFBQX-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 { 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 "451.08717775" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)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=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)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 { 162, 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 "451.08717775" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }