PC-Compounds ::= { { id { id cid 1222050 }, 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, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 11, 12, 14, 18, 17, 22, 14, 15, 16, 11, 16, 26, 15, 33, 34, 10, 12, 13, 11, 14, 15, 23, 24, 25, 17, 19, 20, 27, 28, 21, 29, 30, 31, 32, 22, 35, 36 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 45823, 10, -4 }, { 32163, 10, -4 }, { 78456, 10, -4 }, { 49483, 10, -4 }, { 2, 10, 0 }, { 63776, 10, -4 }, { 58424, 10, -4 }, { 34013, 10, -4 }, { 32733, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 23222, 10, -4 }, { 40823, 10, -4 }, { 29945, 10, -4 }, { 65855, 10, -4 }, { 75366, 10, -4 }, { 32163, 10, -4 }, { 83456, 10, -4 }, { 23503, 10, -4 }, { 91546, 10, -4 }, { 88456, 10, -4 }, { 25138, 10, -4 }, { 17326, 10, -4 }, { 21306, 10, -4 }, { 59713, 10, -4 }, { 38269, 10, -4 }, { 34283, 10, -4 }, { 83456, 10, -4 }, { 26603, 10, -4 }, { 18133, 10, -4 }, { 20403, 10, -4 }, { 30368, 10, -4 }, { 40179, 10, -4 }, { 97443, 10, -4 }, { 921, 10, -2 } }, y { { -11573, 10, -4 }, { 18815, 10, -4 }, { 6937, 10, -4 }, { 18815, 10, -4 }, { -18618, 10, -4 }, { -15446, 10, -4 }, { 1027, 10, -4 }, { -28799, 10, -4 }, { -2063, 10, -4 }, { 3815, 10, -4 }, { -2063, 10, -4 }, { -11573, 10, -4 }, { 1027, 10, -4 }, { 13815, 10, -4 }, { -19664, 10, -4 }, { -5664, 10, -4 }, { -2574, 10, -4 }, { 28815, 10, -4 }, { -8452, 10, -4 }, { 33815, 10, -4 }, { -2574, 10, -4 }, { 6937, 10, -4 }, { 6924, 10, -4 }, { 2943, 10, -4 }, { -4869, 10, -4 }, { 7092, 10, -4 }, { 27738, 10, -4 }, { 34641, 10, -4 }, { -14652, 10, -4 }, { 39184, 10, -4 }, { 36915, 10, -4 }, { 28446, 10, -4 }, { -33815, 10, -4 }, { -29447, 10, -4 }, { -449, 10, -3 }, { 11953, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 9, 9, 10, 17, 19, 21 }, aid2 { 11, 12, 17, 22, 10, 12, 11, 19, 21, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 459, 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 6 }, { 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 '00000371C07338004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802328D82C004488C02A9D2D8028308806528 19088811C64CC80E263AE4B5BF8719A8E6C411F8E9C69817020E80000000000000000000000000 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 "ethyl 5-carbamoyl-2-(furan-2-carbonylamino)-4-methyl-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 "5-carbamoyl-2-[[2-furanyl(oxo)methyl]amino]-4-methyl-3-thi ophenecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 5-carbamoyl-2-(furan-2-carbonylamino)-4-methylthiophene-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 "ethyl 5-carbamoyl-2-(furan-2-carbonylamino)-4-methylthiophene-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 "ethyl 5-aminocarbonyl-2-(furan-2-ylcarbonylamino)-4-methyl-thiophene-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 "5-carbamoyl-2-(2-furoylamino)-4-methyl-thiophene-3-carboxy lic acid ethyl 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/C14H14N2O5S/c1-3-20-14(19)9-7(2)10(11(15)17)22-13 (9)16-12(18)8-5-4-6-21-8/h4-6H,3H2,1-2H3,(H2,15,17)(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YPXVXHDPOGDSLL-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 { 25, 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 "322.06234272" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H14N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)C2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)C2=CC=CO2" }, { 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 { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.06234272" } }, count { heavy-atom 22, 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 } } }