PC-Compounds ::= { { id { id cid 43356707 }, 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 }, element { s, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 18, 18, 19, 20, 20, 21, 21, 21 }, aid2 { 10, 11, 20, 21, 14, 16, 17, 33, 15, 17, 10, 15, 22, 9, 11, 12, 10, 17, 13, 23, 24, 25, 26, 27, 28, 15, 18, 19, 20, 19, 29, 30, 31, 32, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 59019, 10, -4 }, { 664, 10, -2 }, { 67679, 10, -4 }, { 25896, 10, -4 }, { 68249, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 45929, 10, -4 }, { 42839, 10, -4 }, { 50929, 10, -4 }, { 55929, 10, -4 }, { 40051, 10, -4 }, { 61807, 10, -4 }, { 59589, 10, -4 }, { 59589, 10, -4 }, { 64589, 10, -4 }, { 33328, 10, -4 }, { 51499, 10, -4 }, { 54589, 10, -4 }, { 70467, 10, -4 }, { 72277, 10, -4 }, { 45559, 10, -4 }, { 35035, 10, -4 }, { 36407, 10, -4 }, { 45067, 10, -4 }, { 56791, 10, -4 }, { 65451, 10, -4 }, { 66822, 10, -4 }, { 45602, 10, -4 }, { 50945, 10, -4 }, { 74774, 10, -4 }, { 75607, 10, -4 }, { 2, 10, 0 }, { 77293, 10, -4 }, { 75922, 10, -4 }, { 67261, 10, -4 } }, y { { -26991, 10, -4 }, { 36501, 10, -4 }, { 9765, 10, -4 }, { -30592, 10, -4 }, { -11113, 10, -4 }, { -14119, 10, -4 }, { -11113, 10, -4 }, { -36501, 10, -4 }, { -26991, 10, -4 }, { -21113, 10, -4 }, { -36501, 10, -4 }, { -44591, 10, -4 }, { -44591, 10, -4 }, { 3887, 10, -4 }, { -6113, 10, -4 }, { 19276, 10, -4 }, { -239, 10, -2 }, { 9765, 10, -4 }, { 19276, 10, -4 }, { 27366, 10, -4 }, { 44591, 10, -4 }, { -8013, 10, -4 }, { -40947, 10, -4 }, { -49607, 10, -4 }, { -48236, 10, -4 }, { -48236, 10, -4 }, { -49607, 10, -4 }, { -40947, 10, -4 }, { 7849, 10, -4 }, { 24292, 10, -4 }, { 22906, 10, -4 }, { 30833, 10, -4 }, { -28676, 10, -4 }, { 40947, 10, -4 }, { 49607, 10, -4 }, { 48236, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 8, 8, 9, 14, 16, 18 }, aid2 { 10, 11, 14, 16, 9, 11, 10, 18, 19, 19 } } } } } }, 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 { 406, 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 5 }, { 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 '00000371C07238006000000000000000000000000001224000000000 0000000000000001E000001E04100800000C0485D800B28D82C006488C02A1D258028308806528 19088811C64CC80E263AE4B5BF8759A8E6C411F8F9C7981F026E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4,5-dimethyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl] amino]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 "4,5-dimethyl-2-[[[5-[(methylthio)methyl]-2-furanyl]-oxomet hyl]amino]-3-thiophenecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4,5-dimethyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl] amino]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 "4,5-dimethyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl] amino]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 "4,5-dimethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]carbon ylamino]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 "4,5-dimethyl-2-[[5-[(methylthio)methyl]-2-furoyl]amino]-3- thenoic 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/C14H15NO4S2/c1-7-8(2)21-13(11(7)14(17)18)15-12(16 )10-5-4-9(19-10)6-20-3/h4-5H,6H2,1-3H3,(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 "AQHVVVQFLSYRAA-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 "325.04425031" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H15NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "325.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=C(O2)CSC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)O)NC(=O)C2=CC=C(O2)CSC)C" }, { 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 { 133, 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 "325.04425031" } }, count { heavy-atom 21, 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 } } }