PC-Compounds ::= { { id { id cid 43328025 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 11, 13, 14, 28, 16, 20, 14, 15, 13, 15, 27, 8, 9, 21, 22, 10, 23, 24, 11, 12, 11, 25, 26, 13, 14, 16, 17, 18, 19, 20, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 44809, 10, -4 }, { 41208, 10, -4 }, { 81565, 10, -4 }, { 5768, 10, -3 }, { 60687, 10, -4 }, { 60687, 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 }, { 75687, 10, -4 }, { 81565, 10, -4 }, { 91075, 10, -4 }, { 78474, 10, -4 }, { 91075, 10, -4 }, { 28346, 10, -4 }, { 20462, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 63787, 10, -4 }, { 43124, 10, -4 }, { 96091, 10, -4 }, { 84371, 10, -4 }, { 76558, 10, -4 }, { 72578, 10, -4 }, { 96091, 10, -4 } }, y { { -14894, 10, -4 }, { 18228, 10, -4 }, { -23554, 10, -4 }, { 12876, 10, -4 }, { -24125, 10, -4 }, { -6804, 10, -4 }, { 1243, 10, -4 }, { -6804, 10, -4 }, { -1804, 10, -4 }, { -14851, 10, -4 }, { -11804, 10, -4 }, { 1286, 10, -4 }, { -6804, 10, -4 }, { 10797, 10, -4 }, { -15464, 10, -4 }, { -15464, 10, -4 }, { -7374, 10, -4 }, { -10464, 10, -4 }, { 2136, 10, -4 }, { -20464, 10, -4 }, { 6912, 10, -4 }, { 4335, 10, -4 }, { -2657, 10, -4 }, { -10951, 10, -4 }, { -17944, 10, -4 }, { -2052, 10, -3 }, { -1435, 10, -4 }, { 24125, 10, -4 }, { -682, 10, -3 }, { 4052, 10, -4 }, { 8033, 10, -4 }, { 22, 10, -3 }, { -24109, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 9, 9, 12, 16, 17, 18 }, aid2 { 11, 13, 16, 20, 11, 12, 13, 17, 18, 20 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 416, 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 5 }, { 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 3 }, { 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 '00000371C07238004000000000000000000000000001A24400000000 0000000012000001E000001E04100800000C04A1D802328D82C006488C02A9D2D8028308806528 19088811C64CC80E263AE4B5BF8759A8E6C411F8F9C798DF628E80000000000000000000000000 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 "2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclope nta[b]thiophene-3-carboxylic acid" }, { 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-[[(3-methyl-2-furanyl)-oxomethyl]amino]-5,6-dihydro-4H-c yclopenta[b]thiophene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H- cyclopenta[b]thiophene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-methylfuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclope nta[b]thiophene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-methylfuran-2-yl)carbonylamino]-5,6-dihydro-4H-cyclo penta[b]thiophene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(3-methyl-2-furoyl)amino]-5,6-dihydro-4H-cyclopenta[b]t hiophene-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H13NO4S/c1-7-5-6-19-11(7)12(16)15-13-10(14(17) 18)8-3-2-4-9(8)20-13/h5-6H,2-4H2,1H3,(H,15,16)(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UWAQXYNXZACEDU-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 { 33, 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 "291.05652907" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H13NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O" }, { 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 { 108, 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 "291.05652907" } }, 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 } } }