PC-Compounds ::= { { id { id cid 60392808 }, 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, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, o, o, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 13, 17, 20, 17, 18, 22, 26, 21, 13, 18, 29, 19, 21, 40, 10, 11, 12, 13, 17, 15, 27, 28, 16, 18, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 23, 41, 42, 22, 24, 43, 44, 45, 25, 46, 26, 47, 48 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 50032, 10, -4 }, { 36372, 10, -4 }, { 53692, 10, -4 }, { 67985, 10, -4 }, { 116549, 10, -4 }, { 101869, 10, -4 }, { 62633, 10, -4 }, { 96517, 10, -4 }, { 36942, 10, -4 }, { 45032, 10, -4 }, { 27431, 10, -4 }, { 40032, 10, -4 }, { 53122, 10, -4 }, { 79575, 10, -4 }, { 2, 10, 0 }, { 34154, 10, -4 }, { 45032, 10, -4 }, { 70064, 10, -4 }, { 87006, 10, -4 }, { 36372, 10, -4 }, { 103948, 10, -4 }, { 113459, 10, -4 }, { 27712, 10, -4 }, { 121549, 10, -4 }, { 129639, 10, -4 }, { 126549, 10, -4 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 63922, 10, -4 }, { 84461, 10, -4 }, { 76664, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 29138, 10, -4 }, { 3051, 10, -3 }, { 3917, 10, -3 }, { 82121, 10, -4 }, { 89917, 10, -4 }, { 97806, 10, -4 }, { 42478, 10, -4 }, { 38492, 10, -4 }, { 30812, 10, -4 }, { 22342, 10, -4 }, { 24612, 10, -4 }, { 121549, 10, -4 }, { 135536, 10, -4 }, { 130193, 10, -4 } }, y { { -17157, 10, -4 }, { 13231, 10, -4 }, { 13231, 10, -4 }, { -21029, 10, -4 }, { -5849, 10, -4 }, { -28231, 10, -4 }, { -4556, 10, -4 }, { -11759, 10, -4 }, { -7646, 10, -4 }, { -1769, 10, -4 }, { -4556, 10, -4 }, { -17157, 10, -4 }, { -7646, 10, -4 }, { -8157, 10, -4 }, { -11248, 10, -4 }, { -25247, 10, -4 }, { 8231, 10, -4 }, { -11248, 10, -4 }, { -14849, 10, -4 }, { 23231, 10, -4 }, { -1845, 10, -3 }, { -1536, 10, -3 }, { 28231, 10, -4 }, { -21238, 10, -4 }, { -1536, 10, -3 }, { -5849, 10, -4 }, { 918, 10, -4 }, { -739, 10, -4 }, { 1508, 10, -4 }, { -434, 10, -3 }, { -2683, 10, -4 }, { -664, 10, -3 }, { -15396, 10, -4 }, { -15855, 10, -4 }, { -21603, 10, -4 }, { -30263, 10, -4 }, { -28892, 10, -4 }, { -18666, 10, -4 }, { -20323, 10, -4 }, { -5694, 10, -4 }, { 22155, 10, -4 }, { 29058, 10, -4 }, { 33601, 10, -4 }, { 31331, 10, -4 }, { 22862, 10, -4 }, { -27438, 10, -4 }, { -17276, 10, -4 }, { -833, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 9, 10, 22, 24, 25 }, aid2 { 12, 13, 22, 26, 10, 12, 13, 24, 25, 26 } } } } } }, 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 { 516, 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 9 }, { 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 '00000371E07B38004000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04E1D806328D82C004488C02A9D2D8028308806528 19088891CE4CC80E263AE4F5BF8719A8E6D611F8E9C69817020E80000000000000000000000000 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 4-ethyl-2-[3-(furan-2-carbonylamino)propanoylamino]-5-methyl-thiophene-3-carb oxylate" }, { 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-ethyl-2-[[3-[[2-furanyl(oxo)methyl]amino]-1-oxopropyl]am ino]-5-methyl-3-thiophenecarboxylic 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 4-ethyl-2-[3-(furan-2-carbonylamino)propanoylamino]-5-methylthiophene-3-carbo xylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-ethyl-2-[3-(furan-2-carbonylamino)propanoylamino]-5-methylthiophene-3-carbo xylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-ethyl-2-[3-(furan-2-ylcarbonylamino)propanoylamino]-5-methyl-thiophene-3-ca rboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-ethyl-2-[3-(2-furoylamino)propanoylamino]-5-methyl-thiop hene-3-carboxylic 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/C18H22N2O5S/c1-4-12-11(3)26-17(15(12)18(23)24-5-2 )20-14(21)8-9-19-16(22)13-7-6-10-25-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,22)(H,20 ,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SOUIPNVJFUBBHX-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 "378.12494298" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H22N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(SC(=C1C(=O)OCC)NC(=O)CCNC(=O)C2=CC=CO2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=C(SC(=C1C(=O)OCC)NC(=O)CCNC(=O)C2=CC=CO2)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 { 126, 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 "378.12494298" } }, count { heavy-atom 26, 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 } } }