PC-Compounds ::= { { id { id cid 51900008 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28 }, aid2 { 13, 14, 20, 22, 19, 27, 24, 28, 20, 19, 21, 23, 13, 21, 33, 15, 23, 40, 12, 14, 16, 13, 19, 17, 18, 20, 29, 30, 31, 32, 34, 35, 36, 37, 38, 39, 22, 41, 42, 24, 25, 26, 43, 28, 44, 46, 47, 48, 45 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 10, top 20, bottom 18, below 29, parity counterclockwise, 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 }, conformers { { x { { 42601, 10, -4 }, { 79575, 10, -4 }, { 2894, 10, -3 }, { 13106, 10, -3 }, { 91165, 10, -4 }, { 46261, 10, -4 }, { 60554, 10, -4 }, { 11138, 10, -3 }, { 55202, 10, -4 }, { 106028, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 32601, 10, -4 }, { 96517, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 94438, 10, -4 }, { 37601, 10, -4 }, { 89086, 10, -4 }, { 62633, 10, -4 }, { 72144, 10, -4 }, { 113459, 10, -4 }, { 12297, 10, -3 }, { 12606, 10, -3 }, { 13606, 10, -3 }, { 2894, 10, -3 }, { 13915, 10, -3 }, { 97806, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 5649, 10, -3 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 88373, 10, -4 }, { 93149, 10, -4 }, { 100502, 10, -4 }, { 107317, 10, -4 }, { 77029, 10, -4 }, { 69233, 10, -4 }, { 122415, 10, -4 }, { 139704, 10, -4 }, { 145046, 10, -4 }, { 3514, 10, -3 }, { 2894, 10, -3 }, { 2274, 10, -3 } }, y { { -12856, 10, -4 }, { -10548, 10, -4 }, { 17532, 10, -4 }, { -20538, 10, -4 }, { 2323, 10, -4 }, { 17532, 10, -4 }, { -16728, 10, -4 }, { -27532, 10, -4 }, { -256, 10, -4 }, { -11059, 10, -4 }, { -3346, 10, -4 }, { 2532, 10, -4 }, { -3346, 10, -4 }, { -12856, 10, -4 }, { -14149, 10, -4 }, { -256, 10, -4 }, { -20947, 10, -4 }, { -23931, 10, -4 }, { 12532, 10, -4 }, { -7458, 10, -4 }, { -6947, 10, -4 }, { -3857, 10, -4 }, { -1775, 10, -3 }, { -1466, 10, -3 }, { -515, 10, -3 }, { -515, 10, -3 }, { 27532, 10, -4 }, { -1466, 10, -3 }, { -8085, 10, -4 }, { 5641, 10, -4 }, { 166, 10, -3 }, { -6152, 10, -4 }, { 5809, 10, -4 }, { -17302, 10, -4 }, { -25963, 10, -4 }, { -24591, 10, -4 }, { -22642, 10, -4 }, { -29995, 10, -4 }, { -2522, 10, -3 }, { -4995, 10, -4 }, { -4, 10, -3 }, { 1617, 10, -4 }, { -134, 10, -4 }, { -134, 10, -4 }, { -16576, 10, -4 }, { 27532, 10, -4 }, { 33732, 10, -4 }, { 27532, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 11, 11, 12, 15, 24, 25, 26 }, aid2 { 13, 14, 24, 28, 12, 14, 13, 10, 25, 26, 28 } } } } } }, 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 { 615, 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 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 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 "methyl 2-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-dimethyl- 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 "2-[[2-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]- 1-oxoethyl]amino]-4,5-dimethyl-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-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-di 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 "methyl 2-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-dimethylt hiophene-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 "methyl 2-[2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-4,5-dimethy l-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 "2-[[2-[(2R)-2-(2-furoylamino)propanoyl]oxyacetyl]amino]-4, 5-dimethyl-thiophene-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/C18H20N2O7S/c1-9-11(3)28-16(14(9)18(24)25-4)20-13 (21)8-27-17(23)10(2)19-15(22)12-6-5-7-26-12/h5-7,10H,8H2,1-4H3,(H,19,22)(H,20, 21)/t10-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BHPQWYPSMUSAFV-SNVBAGLBSA-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 "408.09912215" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H20N2O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)OC)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 "CC1=C(SC(=C1C(=O)OC)NC(=O)COC(=O)[C@@H](C)NC(=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 { 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 "408.09912215" } }, count { heavy-atom 28, 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 } } }