PC-Compounds ::= { { id { id cid 55511987 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 15, 16, 16, 16, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 14, 19, 21, 17, 22, 17, 18, 26, 29, 25, 14, 18, 38, 21, 25, 43, 11, 12, 13, 14, 17, 15, 30, 31, 16, 32, 33, 34, 35, 36, 37, 19, 20, 23, 39, 23, 24, 40, 41, 42, 44, 45, 46, 26, 27, 28, 47, 29, 48, 49 }, order { single, single, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 50032, 10, -4 }, { 87665, 10, -4 }, { 36372, 10, -4 }, { 53692, 10, -4 }, { 67985, 10, -4 }, { 130298, 10, -4 }, { 110618, 10, -4 }, { 62633, 10, -4 }, { 105266, 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 }, { 70064, 10, -4 }, { 79575, 10, -4 }, { 82665, 10, -4 }, { 95755, 10, -4 }, { 36372, 10, -4 }, { 92665, 10, -4 }, { 27712, 10, -4 }, { 112697, 10, -4 }, { 122208, 10, -4 }, { 125298, 10, -4 }, { 135298, 10, -4 }, { 138388, 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 }, { 79021, 10, -4 }, { 42478, 10, -4 }, { 38492, 10, -4 }, { 96309, 10, -4 }, { 106555, 10, -4 }, { 30812, 10, -4 }, { 22342, 10, -4 }, { 24612, 10, -4 }, { 121654, 10, -4 }, { 138942, 10, -4 }, { 144285, 10, -4 } }, y { { -18649, 10, -4 }, { -15527, 10, -4 }, { 11739, 10, -4 }, { 11739, 10, -4 }, { -22521, 10, -4 }, { -3261, 10, -4 }, { 3733, 10, -4 }, { -6048, 10, -4 }, { -1274, 10, -3 }, { -9139, 10, -4 }, { -3261, 10, -4 }, { -6048, 10, -4 }, { -18649, 10, -4 }, { -9139, 10, -4 }, { -1274, 10, -3 }, { -26739, 10, -4 }, { 6739, 10, -4 }, { -1274, 10, -3 }, { -965, 10, -3 }, { -139, 10, -4 }, { -965, 10, -3 }, { 21739, 10, -4 }, { -139, 10, -4 }, { 26739, 10, -4 }, { -6048, 10, -4 }, { -9139, 10, -4 }, { -18649, 10, -4 }, { -18649, 10, -4 }, { -9139, 10, -4 }, { -574, 10, -4 }, { -2231, 10, -4 }, { -8132, 10, -4 }, { -16888, 10, -4 }, { -17347, 10, -4 }, { -23095, 10, -4 }, { -31755, 10, -4 }, { -30384, 10, -4 }, { 16, 10, -4 }, { 4877, 10, -4 }, { 20663, 10, -4 }, { 27565, 10, -4 }, { 4877, 10, -4 }, { -18804, 10, -4 }, { 32109, 10, -4 }, { 29839, 10, -4 }, { 2137, 10, -3 }, { -23665, 10, -4 }, { -23665, 10, -4 }, { -7223, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 10, 10, 11, 19, 20, 21, 26, 27, 28 }, aid2 { 13, 14, 19, 21, 26, 29, 11, 13, 14, 20, 23, 23, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 62, 10, 1 } }, { 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 7 }, { 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 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 '00000371E07B38006000000000000000000000000001224480000000 0000000000000001F800001E04100000000C04A1D802328D82C004488C02A9D2D802830880652A 19488819C66CC80E263AE4B5BF8719A8E6D411F8E9C69817020E80000000000000000000000000 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-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-5-methyl-thi ophene-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-[[[5-[[2-furanyl(oxo)methyl]amino]-2-thiophenyl] -oxomethyl]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-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-5-methylthio phene-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-[[5-(furan-2-carbonylamino)thiophene-2-carbonyl]amino]-5-methylthio phene-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-[[5-(furan-2-ylcarbonylamino)thiophen-2-yl]carbonylamino]-5-methyl- 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-[[5-(2-furoylamino)thiophene-2-carbonyl]amino]-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/C20H20N2O5S2/c1-4-12-11(3)28-19(16(12)20(25)26-5- 2)22-18(24)14-8-9-15(29-14)21-17(23)13-7-6-10-27-13/h6-10H,4-5H2,1-3H3,(H,21,2 3)(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JPDFFFAEOXHRHG-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 { 53, 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 "432.08136409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H20N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.5" }, { 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)C2=CC=C(S2)NC(=O)C3=CC=CO3)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)C2=CC=C(S2)NC(=O)C3=CC=CO3)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 { 154, 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 "432.08136409" } }, count { heavy-atom 29, 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 } } }