PC-Compounds ::= { { id { id cid 18830724 }, 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, 37, 38, 39, 40, 41, 42 }, element { s, o, o, o, o, o, n, c, 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, 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, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 11, 14, 16, 18, 21, 17, 23, 15, 17, 10, 15, 27, 9, 11, 12, 10, 17, 13, 24, 25, 26, 28, 29, 30, 15, 19, 18, 20, 31, 32, 20, 33, 34, 22, 35, 36, 37, 38, 39, 40, 41, 42 }, 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, single, double, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 62633, 10, -4 }, { 71293, 10, -4 }, { 70014, 10, -4 }, { 29511, 10, -4 }, { 71863, 10, -4 }, { 34863, 10, -4 }, { 54543, 10, -4 }, { 49543, 10, -4 }, { 46453, 10, -4 }, { 54543, 10, -4 }, { 59543, 10, -4 }, { 43665, 10, -4 }, { 65421, 10, -4 }, { 63203, 10, -4 }, { 63203, 10, -4 }, { 68203, 10, -4 }, { 36942, 10, -4 }, { 74081, 10, -4 }, { 55113, 10, -4 }, { 58203, 10, -4 }, { 75891, 10, -4 }, { 71824, 10, -4 }, { 2, 10, 0 }, { 38649, 10, -4 }, { 40021, 10, -4 }, { 48681, 10, -4 }, { 49173, 10, -4 }, { 60405, 10, -4 }, { 69065, 10, -4 }, { 70436, 10, -4 }, { 78388, 10, -4 }, { 79221, 10, -4 }, { 49216, 10, -4 }, { 54559, 10, -4 }, { 80198, 10, -4 }, { 81031, 10, -4 }, { 77488, 10, -4 }, { 69302, 10, -4 }, { 6616, 10, -3 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 } }, y { { -31558, 10, -4 }, { 5197, 10, -4 }, { 31934, 10, -4 }, { -3516, 10, -3 }, { -1568, 10, -3 }, { -18687, 10, -4 }, { -1568, 10, -3 }, { -41069, 10, -4 }, { -31558, 10, -4 }, { -2568, 10, -3 }, { -41069, 10, -4 }, { -49159, 10, -4 }, { -49159, 10, -4 }, { -681, 10, -4 }, { -1068, 10, -3 }, { 14708, 10, -4 }, { -28468, 10, -4 }, { 22798, 10, -4 }, { 5197, 10, -4 }, { 14708, 10, -4 }, { 40024, 10, -4 }, { 49159, 10, -4 }, { -32069, 10, -4 }, { -45515, 10, -4 }, { -54175, 10, -4 }, { -52803, 10, -4 }, { -1258, 10, -3 }, { -52803, 10, -4 }, { -54175, 10, -4 }, { -45515, 10, -4 }, { 18338, 10, -4 }, { 26265, 10, -4 }, { 3281, 10, -4 }, { 19724, 10, -4 }, { 35564, 10, -4 }, { 43491, 10, -4 }, { 51681, 10, -4 }, { 54823, 10, -4 }, { 46637, 10, -4 }, { -26173, 10, -4 }, { -30154, 10, -4 }, { -37966, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 8, 8, 9, 14, 16, 19 }, aid2 { 10, 11, 14, 16, 9, 11, 10, 19, 20, 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 { 433, 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 1 }, { 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 7 }, { 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 '00000371E07A38004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802328D82C004488C02A1D258028308806528 19088811C64CC80F263AE4B5BF8719A8E6C411FAE9C7987F0E6E80000000000000000000000000 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 "methyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethyl-thiophene-3-carboxyl ate" }, { 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-[[[5-(ethoxymethyl)-2-furanyl]-oxomethyl]amino]-4,5-dime thyl-3-thiophenecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxyla te" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[5-(ethoxymethyl)furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxyla te" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[[5-(ethoxymethyl)furan-2-yl]carbonylamino]-4,5-dimethyl-thiophene-3-carbox ylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[5-(ethoxymethyl)-2-furoyl]amino]-4,5-dimethyl-thiophen e-3-carboxylic acid methyl 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/C16H19NO5S/c1-5-21-8-11-6-7-12(22-11)14(18)17-15- 13(16(19)20-4)9(2)10(3)23-15/h6-7H,5,8H2,1-4H3,(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 "BTHJIUSZCDPXLM-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 { 34, 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 "337.09839388" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H19NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOCC1=CC=C(O1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OC" }, { 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 { 106, 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 "337.09839388" } }, count { heavy-atom 23, 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 } } }