PC-Compounds ::= { { id { id cid 1863204 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 15, 17, 16, 18, 16, 20, 23, 19, 15, 17, 30, 17, 19, 31, 10, 11, 24, 25, 12, 26, 27, 13, 14, 13, 28, 29, 15, 16, 32, 33, 34, 20, 21, 22, 35, 23, 36, 37 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 44809, 10, -4 }, { 60687, 10, -4 }, { 41208, 10, -4 }, { 5768, 10, -3 }, { 96565, 10, -4 }, { 75687, 10, -4 }, { 60687, 10, -4 }, { 75687, 10, -4 }, { 25836, 10, -4 }, { 2, 10, 0 }, { 35298, 10, -4 }, { 25836, 10, -4 }, { 35298, 10, -4 }, { 44809, 10, -4 }, { 50687, 10, -4 }, { 47899, 10, -4 }, { 65687, 10, -4 }, { 44298, 10, -4 }, { 80687, 10, -4 }, { 90687, 10, -4 }, { 96565, 10, -4 }, { 106075, 10, -4 }, { 106075, 10, -4 }, { 28346, 10, -4 }, { 20462, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 63787, 10, -4 }, { 78787, 10, -4 }, { 50194, 10, -4 }, { 46214, 10, -4 }, { 38401, 10, -4 }, { 94649, 10, -4 }, { 111091, 10, -4 }, { 111091, 10, -4 } }, y { { -12371, 10, -4 }, { -21601, 10, -4 }, { 20751, 10, -4 }, { 15399, 10, -4 }, { -29692, 10, -4 }, { -30262, 10, -4 }, { -4281, 10, -4 }, { -12941, 10, -4 }, { 3766, 10, -4 }, { -4281, 10, -4 }, { 719, 10, -4 }, { -12328, 10, -4 }, { -9281, 10, -4 }, { 3809, 10, -4 }, { -4281, 10, -4 }, { 1332, 10, -3 }, { -12941, 10, -4 }, { 30262, 10, -4 }, { -21601, 10, -4 }, { -21601, 10, -4 }, { -13511, 10, -4 }, { -16602, 10, -4 }, { -26601, 10, -4 }, { 9435, 10, -4 }, { 6859, 10, -4 }, { -134, 10, -4 }, { -8428, 10, -4 }, { -15421, 10, -4 }, { -17997, 10, -4 }, { 1088, 10, -4 }, { -7572, 10, -4 }, { 28346, 10, -4 }, { 36158, 10, -4 }, { 32178, 10, -4 }, { -7615, 10, -4 }, { -12957, 10, -4 }, { -30246, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 11, 14, 20, 21, 22 }, aid2 { 13, 15, 20, 23, 13, 14, 15, 21, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 502, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07338006000000000000000000000000001A24400000000 0000000012000001E000001E04100000000C04A1D802338D82C004488C02A9D2D8028308806528 19088811C64CC88E263AE4B5BF8719A8EEC11378E9E798DF628E80000000000000000000000000 000000000002000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene- 3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amin o]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thi ophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-(furan-2-carbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene- 3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-(furan-2-ylcarbonylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophen e-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-furoylthiocarbamoylamino)-5,6-dihydro-4H-cyclopenta[b ]thiophene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H14N2O4S2/c1-20-14(19)11-8-4-2-6-10(8)23-13(11 )17-15(22)16-12(18)9-5-3-7-21-9/h3,5,7H,2,4,6H2,1H3,(H2,16,17,18,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ICDJBWUYBDJZEX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "350.03949928" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H14N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 141, 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 "350.03949928" } }, count { heavy-atom 23, 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 } } }