PC-Compounds ::= { { id { id cid 20176406 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, s, 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, c, c, h, h, h, h, h, h, h, h, h, 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, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 22, 16, 17, 25, 29, 32, 24, 29, 11, 12, 15, 13, 14, 16, 16, 18, 43, 24, 27, 28, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 19, 20, 23, 44, 21, 29, 22, 26, 24, 25, 45, 46, 47, 48, 49, 30, 50, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, 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, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 62633, 10, -4 }, { 71863, 10, -4 }, { 72908, 10, -4 }, { 29511, 10, -4 }, { 75366, 10, -4 }, { 34863, 10, -4 }, { 63203, 10, -4 }, { 63203, 10, -4 }, { 54543, 10, -4 }, { 61353, 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 }, { 80999, 10, -4 }, { 46453, 10, -4 }, { 49543, 10, -4 }, { 59543, 10, -4 }, { 8769, 10, -3 }, { 65421, 10, -4 }, { 8269, 10, -3 }, { 43665, 10, -4 }, { 67231, 10, -4 }, { 51408, 10, -4 }, { 36942, 10, -4 }, { 63164, 10, -4 }, { 47341, 10, -4 }, { 2, 10, 0 }, { 52422, 10, -4 }, { 48437, 10, -4 }, { 77969, 10, -4 }, { 73984, 10, -4 }, { 48437, 10, -4 }, { 52422, 10, -4 }, { 73984, 10, -4 }, { 77969, 10, -4 }, { 61082, 10, -4 }, { 57097, 10, -4 }, { 49173, 10, -4 }, { 82288, 10, -4 }, { 93856, 10, -4 }, { 85212, 10, -4 }, { 38649, 10, -4 }, { 40021, 10, -4 }, { 48681, 10, -4 }, { 72371, 10, -4 }, { 71538, 10, -4 }, { 5184, 10, -3 }, { 45392, 10, -4 }, { 575, 10, -2 }, { 60642, 10, -4 }, { 68828, 10, -4 }, { 41677, 10, -4 }, { 44819, 10, -4 }, { 53005, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 } }, y { { -1697, 10, -3 }, { -1092, 10, -4 }, { 58853, 10, -4 }, { -20571, 10, -4 }, { -33526, 10, -4 }, { -4099, 10, -4 }, { 33908, 10, -4 }, { 13908, 10, -4 }, { -1092, 10, -4 }, { -43706, 10, -4 }, { 28908, 10, -4 }, { 28908, 10, -4 }, { 18908, 10, -4 }, { 18908, 10, -4 }, { 43908, 10, -4 }, { 3908, 10, -4 }, { 48908, 10, -4 }, { -11092, 10, -4 }, { 4484, 10, -3 }, { -1697, 10, -3 }, { -26481, 10, -4 }, { -26481, 10, -4 }, { 52272, 10, -4 }, { -34571, 10, -4 }, { 60932, 10, -4 }, { -34571, 10, -4 }, { -51796, 10, -4 }, { -44752, 10, -4 }, { -1388, 10, -3 }, { -60932, 10, -4 }, { -53887, 10, -4 }, { -17481, 10, -4 }, { 34734, 10, -4 }, { 27831, 10, -4 }, { 27831, 10, -4 }, { 34734, 10, -4 }, { 19984, 10, -4 }, { 13082, 10, -4 }, { 13082, 10, -4 }, { 19984, 10, -4 }, { 49734, 10, -4 }, { 42831, 10, -4 }, { 2008, 10, -4 }, { 38776, 10, -4 }, { 51624, 10, -4 }, { 66596, 10, -4 }, { -30927, 10, -4 }, { -39587, 10, -4 }, { -38215, 10, -4 }, { -55264, 10, -4 }, { -47337, 10, -4 }, { -38567, 10, -4 }, { -43252, 10, -4 }, { -5841, 10, -3 }, { -66596, 10, -4 }, { -63454, 10, -4 }, { -51365, 10, -4 }, { -59551, 10, -4 }, { -56409, 10, -4 }, { -11585, 10, -4 }, { -15565, 10, -4 }, { -23378, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 17, 18, 19, 20, 21, 23 }, aid2 { 18, 22, 17, 25, 19, 20, 23, 21, 22, 25 } } } } } }, 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 { 67, 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 7 }, { 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 8 }, { 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 '00000371E07BB8006000000000000000000000000001224000002C00 0000000000000001E000001E04100000000C04E1D806338D83C004488C02A9D2D8008308806528 190888118E4CC88E663AE4B5BB9719A8EEC613F8E9E69817020E80000000000000000000000000 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 "methyl 5-(diethylcarbamoyl)-2-[[4-(2-furylmethyl)piperazine-1-carbothioyl]amino]-4-m ethyl-thiophene-3-carboxylate" }, { 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 "5-[diethylamino(oxo)methyl]-2-[[[4-(2-furanylmethyl)-1-pip erazinyl]-sulfanylidenemethyl]amino]-4-methyl-3-thiophenecarboxylic acid methyl 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 "methyl 5-(diethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]- 4-methylthiophene-3-carboxylate" }, { 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 "methyl 5-(diethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]- 4-methylthiophene-3-carboxylate" }, { 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 "methyl 5-(diethylcarbamoyl)-2-[[4-(furan-2-ylmethyl)piperazin-1-yl]carbothioylamino] -4-methyl-thiophene-3-carboxylate" }, { 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 "5-(diethylcarbamoyl)-2-[[4-(2-furfuryl)piperazine-1-carbot hioyl]amino]-4-methyl-thiophene-3-carboxylic acid methyl 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/C22H30N4O4S2/c1-5-25(6-2)20(27)18-15(3)17(21(28)2 9-4)19(32-18)23-22(31)26-11-9-24(10-12-26)14-16-8-7-13-30-16/h7-8,13H,5-6,9-12 ,14H2,1-4H3,(H,23,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBQRPGSHHKSMLA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.17084780" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H30N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)O C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)C(=O)C1=C(C(=C(S1)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)O C)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 { 139, 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 "478.17084780" } }, count { heavy-atom 32, 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 } } }