PC-Compounds ::= { { id { id cid 46819457 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 17, 10, 19, 22, 19, 24, 28, 23, 10, 14, 38, 21, 23, 25, 10, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 15, 16, 19, 17, 18, 20, 39, 40, 41, 42, 43, 44, 24, 45, 46, 23, 47, 48, 26, 49, 50, 51, 27, 52, 28, 53, 54 }, order { single, single, double, single, single, double, single, single, double, single, 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, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 59071, 10, -4 }, { 77024, 10, -4 }, { 45411, 10, -4 }, { 62731, 10, -4 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 71672, 10, -4 }, { 3675, 10, -3 }, { 88614, 10, -4 }, { 79103, 10, -4 }, { 98124, 10, -4 }, { 91704, 10, -4 }, { 85524, 10, -4 }, { 62161, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 49071, 10, -4 }, { 3647, 10, -3 }, { 54071, 10, -4 }, { 43193, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 10004, 10, -3 }, { 104021, 10, -4 }, { 96208, 10, -4 }, { 85807, 10, -4 }, { 9362, 10, -3 }, { 976, 10, -2 }, { 9142, 10, -3 }, { 83608, 10, -4 }, { 79627, 10, -4 }, { 72961, 10, -4 }, { 38386, 10, -4 }, { 30574, 10, -4 }, { 34554, 10, -4 }, { 38177, 10, -4 }, { 39549, 10, -4 }, { 48209, 10, -4 }, { 21984, 10, -4 }, { 2597, 10, -3 }, { 51516, 10, -4 }, { 47531, 10, -4 }, { 48511, 10, -4 }, { 5078, 10, -3 }, { 42311, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 36734, 10, -4 } }, y { { -38843, 10, -4 }, { -42715, 10, -4 }, { -8455, 10, -4 }, { -8455, 10, -4 }, { 37423, 10, -4 }, { 1545, 10, -4 }, { -26243, 10, -4 }, { 16545, 10, -4 }, { -29844, 10, -4 }, { -32934, 10, -4 }, { -26754, 10, -4 }, { -39354, 10, -4 }, { -20333, 10, -4 }, { -29333, 10, -4 }, { -23455, 10, -4 }, { -29333, 10, -4 }, { -38843, 10, -4 }, { -26243, 10, -4 }, { -13455, 10, -4 }, { -46934, 10, -4 }, { 21545, 10, -4 }, { 1545, 10, -4 }, { 6545, 10, -4 }, { 31545, 10, -4 }, { 21545, 10, -4 }, { 37423, 10, -4 }, { 46934, 10, -4 }, { 46934, 10, -4 }, { -3265, 10, -3 }, { -24838, 10, -4 }, { -20857, 10, -4 }, { -4127, 10, -3 }, { -45251, 10, -4 }, { -37438, 10, -4 }, { -18417, 10, -4 }, { -14437, 10, -4 }, { -22249, 10, -4 }, { -20178, 10, -4 }, { -20346, 10, -4 }, { -24327, 10, -4 }, { -32139, 10, -4 }, { -43289, 10, -4 }, { -51949, 10, -4 }, { -50578, 10, -4 }, { 22622, 10, -4 }, { 15719, 10, -4 }, { 468, 10, -4 }, { 7371, 10, -4 }, { 16176, 10, -4 }, { 24645, 10, -4 }, { 26914, 10, -4 }, { 35507, 10, -4 }, { 51949, 10, -4 }, { 51949, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 14, 15, 16, 24, 26, 27 }, aid2 { 14, 17, 24, 28, 15, 16, 17, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 592, 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 8 }, { 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 0000000000000001E000001E04100000000E04E1D806328D83C004488C02A9D2D8028308806528 19088811CE4CC80E263AE4B5BF8719A8E6C611F8E9C69811020E80000000000000000000000000 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 "[2-[2-furylmethyl(methyl)amino]-2-oxo-ethyl] 2-(2,2-dimethylpropanoylamino)-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-[(2,2-dimethyl-1-oxopropyl)amino]-4,5-dimethyl-3-thiophe necarboxylic acid [2-[2-furanylmethyl(methyl)amino]-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-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 "[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-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 "[2-[furan-2-ylmethyl(methyl)amino]-2-oxidanylidene-ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethyl-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 "4,5-dimethyl-2-(pivaloylamino)thiophene-3-carboxylic acid [2-[2-furfuryl(methyl)amino]-2-keto-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/C20H26N2O5S/c1-12-13(2)28-17(21-19(25)20(3,4)5)16 (12)18(24)27-11-15(23)22(6)10-14-8-7-9-26-14/h7-9H,10-11H2,1-6H3,(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HSHRDICJCCEVBZ-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 { 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 "406.15624311" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H26N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { 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)OCC(=O)N(C)CC2=CC=CO2)NC(=O)C(C)(C)C)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)OCC(=O)N(C)CC2=CC=CO2)NC(=O)C(C)(C)C)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 { 117, 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 "406.15624311" } }, count { heavy-atom 28, 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 } } }