PC-Compounds ::= { { id { id cid 51900059 }, 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, 49, 50, 51, 52, 53, 54 }, element { s, o, o, 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, c, c, h, h, 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, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 15, 18, 24, 21, 22, 18, 20, 22, 26, 30, 25, 15, 20, 39, 19, 25, 46, 12, 13, 14, 15, 18, 16, 31, 32, 17, 33, 34, 35, 36, 37, 38, 22, 23, 40, 21, 41, 42, 43, 44, 45, 27, 47, 48, 26, 28, 49, 50, 51, 29, 52, 30, 53, 54 }, order { single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 10, top 22, bottom 23, below 40, parity clockwise, type tetrahedral } }, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 50032, 10, -4 }, { 36372, 10, -4 }, { 87006, 10, -4 }, { 53692, 10, -4 }, { 67985, 10, -4 }, { 98596, 10, -4 }, { 133491, 10, -4 }, { 118811, 10, -4 }, { 62633, 10, -4 }, { 113459, 10, -4 }, { 36942, 10, -4 }, { 45032, 10, -4 }, { 27431, 10, -4 }, { 40032, 10, -4 }, { 53122, 10, -4 }, { 2, 10, 0 }, { 34154, 10, -4 }, { 45032, 10, -4 }, { 103948, 10, -4 }, { 70064, 10, -4 }, { 79575, 10, -4 }, { 96517, 10, -4 }, { 101869, 10, -4 }, { 36372, 10, -4 }, { 12089, 10, -3 }, { 130401, 10, -4 }, { 27712, 10, -4 }, { 138491, 10, -4 }, { 146581, 10, -4 }, { 143491, 10, -4 }, { 30342, 10, -4 }, { 22546, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 29138, 10, -4 }, { 3051, 10, -3 }, { 3917, 10, -3 }, { 63922, 10, -4 }, { 105237, 10, -4 }, { 84461, 10, -4 }, { 76664, 10, -4 }, { 95805, 10, -4 }, { 10058, 10, -3 }, { 107934, 10, -4 }, { 114748, 10, -4 }, { 42478, 10, -4 }, { 38492, 10, -4 }, { 30812, 10, -4 }, { 22342, 10, -4 }, { 24612, 10, -4 }, { 138491, 10, -4 }, { 152478, 10, -4 }, { 147135, 10, -4 } }, y { { -15356, 10, -4 }, { 15032, 10, -4 }, { -13048, 10, -4 }, { 15032, 10, -4 }, { -19228, 10, -4 }, { -177, 10, -4 }, { -765, 10, -3 }, { -30032, 10, -4 }, { -2756, 10, -4 }, { -13559, 10, -4 }, { -5846, 10, -4 }, { 32, 10, -4 }, { -2756, 10, -4 }, { -15356, 10, -4 }, { -5846, 10, -4 }, { -9447, 10, -4 }, { -23447, 10, -4 }, { 10032, 10, -4 }, { -16649, 10, -4 }, { -9447, 10, -4 }, { -6357, 10, -4 }, { -9958, 10, -4 }, { -26431, 10, -4 }, { 25032, 10, -4 }, { -2025, 10, -3 }, { -1716, 10, -3 }, { 30032, 10, -4 }, { -23038, 10, -4 }, { -1716, 10, -3 }, { -765, 10, -3 }, { 2719, 10, -4 }, { 1061, 10, -4 }, { -484, 10, -3 }, { -13596, 10, -4 }, { -14054, 10, -4 }, { -19802, 10, -4 }, { -28463, 10, -4 }, { -27091, 10, -4 }, { 3309, 10, -4 }, { -10585, 10, -4 }, { -254, 10, -3 }, { -883, 10, -4 }, { -25142, 10, -4 }, { -32495, 10, -4 }, { -2772, 10, -3 }, { -7495, 10, -4 }, { 23955, 10, -4 }, { 30858, 10, -4 }, { 35401, 10, -4 }, { 33132, 10, -4 }, { 24663, 10, -4 }, { -29238, 10, -4 }, { -19076, 10, -4 }, { -2634, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 11, 12, 19, 26, 28, 29 }, aid2 { 14, 15, 26, 30, 12, 14, 15, 10, 28, 29, 30 } } } } } }, 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 { 645, 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 8 }, { 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 11 }, { 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 0000000000000001E000001E04100000000C2CE1D806328D82C004488C02A9D2D8028308806528 19088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C69817020E80000000000000000000000000 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-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-met hyl-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 "4-ethyl-2-[[2-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxop ropoxy]-1-oxoethyl]amino]-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-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino ]-5-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 4-ethyl-2-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-met hylthiophene-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 4-ethyl-2-[2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-5-m ethyl-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 "4-ethyl-2-[[2-[(2R)-2-(2-furoylamino)propanoyl]oxyacetyl]a mino]-5-methyl-thiophene-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/C20H24N2O7S/c1-5-13-12(4)30-18(16(13)20(26)27-6-2 )22-15(23)10-29-19(25)11(3)21-17(24)14-8-7-9-28-14/h7-9,11H,5-6,10H2,1-4H3,(H, 21,24)(H,22,23)/t11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LYGQRJGCWKDNJH-LLVKDONJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "436.13042228" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H24N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { 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)COC(=O)C(C)NC(=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)COC(=O)[C@@H](C)NC(=O)C2=CC=CO 2)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 { 152, 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 "436.13042228" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }