PC-Compounds ::= { { id { id cid 8484866 }, 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 { s, s, s, o, o, o, n, n, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 15, 13, 14, 17, 16, 19, 16, 20, 24, 15, 17, 31, 17, 18, 32, 10, 11, 12, 13, 25, 26, 14, 15, 16, 27, 28, 29, 30, 20, 33, 34, 21, 35, 36, 22, 37, 38, 39, 23, 40, 24, 41, 42 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 98497, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 46318, 10, -4 }, { 92619, 10, -4 }, { 39639, 10, -4 }, { 98497, 10, -4 }, { 108007, 10, -4 }, { 108007, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 80719, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 96581, 10, -4 }, { 113023, 10, -4 }, { 113023, 10, -4 } }, y { { -16314, 10, -4 }, { -13267, 10, -4 }, { -25587, 10, -4 }, { 16729, 10, -4 }, { 11348, 10, -4 }, { -17497, 10, -4 }, { -8267, 10, -4 }, { -16927, 10, -4 }, { -3267, 10, -4 }, { 1733, 10, -4 }, { -13267, 10, -4 }, { -219, 10, -4 }, { -3267, 10, -4 }, { -18266, 10, -4 }, { -8267, 10, -4 }, { 9286, 10, -4 }, { -16927, 10, -4 }, { -25587, 10, -4 }, { 26234, 10, -4 }, { -25587, 10, -4 }, { 33677, 10, -4 }, { -33677, 10, -4 }, { -30587, 10, -4 }, { -20587, 10, -4 }, { 6483, 10, -4 }, { 6483, 10, -4 }, { 256, 10, -3 }, { -4343, 10, -4 }, { -23016, 10, -4 }, { -23016, 10, -4 }, { -2897, 10, -4 }, { -11557, 10, -4 }, { -27708, 10, -4 }, { -31693, 10, -4 }, { 23314, 10, -4 }, { 31113, 10, -4 }, { 37818, 10, -4 }, { 38292, 10, -4 }, { 29537, 10, -4 }, { -39574, 10, -4 }, { -34231, 10, -4 }, { -16943, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 9, 12, 20, 22, 23 }, aid2 { 11, 15, 20, 24, 11, 12, 15, 22, 23, 24 } } } } } }, 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 { 466, 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 2 }, { 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 '00000371E07B30006000000000000000000000000001224000002400 0000000000004801E000001E04100000000C04E5D806B38D82C004488C02A8D2C8008308806528 190888918E4CC88E263AE4B5BB8719A8EEC01378E9E69811020E80000000000000000000000000 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 "ethyl 2-(2-furylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-c arboxylate" }, { 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-[[(2-furanylmethylamino)-sulfanylidenemethyl]amino]-5,7- dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl 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 "ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thi opyran-3-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 "ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran- 3-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 "ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran- 3-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 "2-(2-furfurylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3 -c]thiopyran-3-carboxylic acid ethyl 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/C16H18N2O3S3/c1-2-20-15(19)13-11-5-7-23-9-12(11)2 4-14(13)18-16(22)17-8-10-4-3-6-21-10/h3-4,6H,2,5,7-9H2,1H3,(H2,17,18,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XCKASNLUPFHPGY-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 "382.04795596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N2O3S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CCSC2)NC(=S)NCC3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CCSC2)NC(=S)NCC3=CC=CO3" }, { 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 { 149, 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 "382.04795596" } }, count { heavy-atom 24, 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 } } }