PC-Compounds ::= { { id { id cid 63615336 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17 }, aid2 { 7, 10, 9, 17, 13, 18, 29, 18, 7, 13, 20, 8, 12, 18, 11, 13, 12, 15, 14, 16, 19, 17, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 59019, 10, -4 }, { 67679, 10, -4 }, { 68249, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 50929, 10, -4 }, { 42839, 10, -4 }, { 59589, 10, -4 }, { 55929, 10, -4 }, { 51499, 10, -4 }, { 45929, 10, -4 }, { 59589, 10, -4 }, { 54589, 10, -4 }, { 61807, 10, -4 }, { 41988, 10, -4 }, { 64589, 10, -4 }, { 33328, 10, -4 }, { 42284, 10, -4 }, { 45559, 10, -4 }, { 50945, 10, -4 }, { 56791, 10, -4 }, { 65451, 10, -4 }, { 66822, 10, -4 }, { 40072, 10, -4 }, { 36092, 10, -4 }, { 43904, 10, -4 }, { 68233, 10, -4 }, { 2, 10, 0 } }, y { { -14333, 10, -4 }, { 22423, 10, -4 }, { 1545, 10, -4 }, { -17934, 10, -4 }, { -1461, 10, -4 }, { 1545, 10, -4 }, { -8455, 10, -4 }, { -14333, 10, -4 }, { 16545, 10, -4 }, { -23843, 10, -4 }, { 22423, 10, -4 }, { -23843, 10, -4 }, { 6545, 10, -4 }, { 31934, 10, -4 }, { -31934, 10, -4 }, { 19333, 10, -4 }, { 31934, 10, -4 }, { -11243, 10, -4 }, { -28859, 10, -4 }, { 4645, 10, -4 }, { 36949, 10, -4 }, { -35578, 10, -4 }, { -36949, 10, -4 }, { -28289, 10, -4 }, { 25229, 10, -4 }, { 17417, 10, -4 }, { 13436, 10, -4 }, { 36949, 10, -4 }, { -16018, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 8, 9, 10, 11, 14 }, aid2 { 7, 10, 9, 17, 8, 12, 11, 12, 14, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 349, 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 '00000371C07238004000000000000000000000000001224000000000 0000000000000001E000001E04100800000C04A1D802328D82C006488C02A9D2D8028308806528 19488819C64CC80E263AE4B5BF8759A8E6C411F8F9C69817020E00000000000000000000000000 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 "5-methyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-ca rboxylic 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 "5-methyl-2-[[(3-methyl-2-furanyl)-oxomethyl]amino]-3-thiop henecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-ca rboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-2-[(3-methylfuran-2-carbonyl)amino]thiophene-3-ca rboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-2-[(3-methylfuran-2-yl)carbonylamino]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 "5-methyl-2-[(3-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/C12H11NO4S/c1-6-3-4-17-9(6)10(14)13-11-8(12(15)16 )5-7(2)18-11/h3-5H,1-2H3,(H,13,14)(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OZUITUYYVDBJGV-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.04087901" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H11NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.29" }, { 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(C=C(S2)C)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(C=C(S2)C)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 "265.04087901" } }, count { heavy-atom 18, 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 } } }