PC-Compounds ::= { { id { id cid 2561414 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 10, 12, 13, 14, 15, 20, 16, 20, 13, 7, 8, 21, 22, 9, 23, 24, 10, 25, 26, 10, 11, 12, 27, 13, 17, 18, 16, 17, 19, 28, 19, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 3744, 10, -3 }, { 63896, 10, -4 }, { 99339, 10, -4 }, { 99339, 10, -4 }, { 55236, 10, -4 }, { 2, 10, 0 }, { 29078, 10, -4 }, { 2103, 10, -3 }, { 35749, 10, -4 }, { 30749, 10, -4 }, { 4553, 10, -3 }, { 46575, 10, -4 }, { 55236, 10, -4 }, { 72556, 10, -4 }, { 89877, 10, -4 }, { 89877, 10, -4 }, { 81216, 10, -4 }, { 72556, 10, -4 }, { 81216, 10, -4 }, { 105175, 10, -4 }, { 18082, 10, -4 }, { 13935, 10, -4 }, { 34086, 10, -4 }, { 2597, 10, -3 }, { 1483, 10, -3 }, { 2037, 10, -3 }, { 50138, 10, -4 }, { 81216, 10, -4 }, { 67187, 10, -4 }, { 81216, 10, -4 }, { 109784, 10, -4 }, { 109784, 10, -4 } }, y { { -3765, 10, -4 }, { 303, 10, -4 }, { -165, 10, -3 }, { -17745, 10, -4 }, { -14697, 10, -4 }, { 15646, 10, -4 }, { 19697, 10, -4 }, { 5759, 10, -4 }, { 12327, 10, -4 }, { 3667, 10, -4 }, { 10248, 10, -4 }, { 303, 10, -4 }, { -4697, 10, -4 }, { -4697, 10, -4 }, { -4697, 10, -4 }, { -14697, 10, -4 }, { 303, 10, -4 }, { -14697, 10, -4 }, { -19697, 10, -4 }, { -9697, 10, -4 }, { 21542, 10, -4 }, { 14359, 10, -4 }, { 23352, 10, -4 }, { 25062, 10, -4 }, { 5768, 10, -4 }, { -406, 10, -4 }, { 14397, 10, -4 }, { 6503, 10, -4 }, { -17797, 10, -4 }, { -25897, 10, -4 }, { -13844, 10, -4 }, { -555, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 11, 14, 14, 15, 15, 16, 18 }, aid2 { 10, 12, 10, 11, 12, 17, 18, 16, 17, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 388, 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 0 }, { 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 3 }, { 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 '00000371C07038004000000000000000000000000001A24400003000 0000000012004801C000001A04000000000C0480D803300F800004088C0220D208000308802428 104888190688C81D2732A4351AA23B22A5C0152EA987C8E8AC8E01000008000040000200001000 008000000002000000'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 "1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate" }, { 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 "5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid 1,3-benzodioxol-5-yl 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 "1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-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 "1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-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 "1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-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 "5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid 1,3-benzodioxol-5-yl 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/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4- 5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MNCNCHAFAWQBGS-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 { 38, 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 "288.04563003" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C1)SC(=C2)C(=O)OC3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=C(C1)SC(=C2)C(=O)OC3=CC4=C(C=C3)OCO4" }, { 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 { 73, 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 "288.04563003" } }, count { heavy-atom 20, 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 } } }