PC-Compounds ::= { { id { id cid 5191182 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 15, 16, 16, 16, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 14, 18, 17, 19, 17, 21, 24, 20, 14, 18, 33, 9, 18, 34, 20, 35, 11, 12, 13, 14, 17, 15, 25, 26, 16, 27, 28, 29, 30, 31, 32, 36, 37, 38, 21, 22, 23, 39, 24, 40, 41 }, order { single, single, double, single, single, double, single, single, double, single, single, 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, 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 }, conformers { { x { { 50032, 10, -4 }, { 67985, 10, -4 }, { 36372, 10, -4 }, { 53692, 10, -4 }, { 11373, 10, -3 }, { 98596, 10, -4 }, { 62633, 10, -4 }, { 79575, 10, -4 }, { 87006, 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 }, { 36372, 10, -4 }, { 96517, 10, -4 }, { 103948, 10, -4 }, { 102903, 10, -4 }, { 112039, 10, -4 }, { 11873, 10, -3 }, { 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 }, { 80864, 10, -4 }, { 85717, 10, -4 }, { 42572, 10, -4 }, { 36372, 10, -4 }, { 30172, 10, -4 }, { 97534, 10, -4 }, { 113328, 10, -4 }, { 124896, 10, -4 } }, y { { -12542, 10, -4 }, { -16414, 10, -4 }, { 17847, 10, -4 }, { 17847, 10, -4 }, { -11755, 10, -4 }, { 2638, 10, -4 }, { 59, 10, -4 }, { -3542, 10, -4 }, { -10233, 10, -4 }, { -3031, 10, -4 }, { 2847, 10, -4 }, { 59, 10, -4 }, { -12542, 10, -4 }, { -3031, 10, -4 }, { -6632, 10, -4 }, { -20632, 10, -4 }, { 12847, 10, -4 }, { -6632, 10, -4 }, { 27847, 10, -4 }, { -7143, 10, -4 }, { -13834, 10, -4 }, { -2378, 10, -3 }, { -27847, 10, -4 }, { -20416, 10, -4 }, { 5534, 10, -4 }, { 3876, 10, -4 }, { -2025, 10, -4 }, { -10781, 10, -4 }, { -1124, 10, -3 }, { -16987, 10, -4 }, { -25648, 10, -4 }, { -24276, 10, -4 }, { 6124, 10, -4 }, { 2523, 10, -4 }, { -16298, 10, -4 }, { 27847, 10, -4 }, { 34047, 10, -4 }, { 27847, 10, -4 }, { -2688, 10, -3 }, { -33911, 10, -4 }, { -21064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 10, 10, 11, 21, 22, 23 }, aid2 { 13, 14, 21, 24, 11, 13, 14, 22, 23, 24 } } } } } }, 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 { 491, 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 3 }, { 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 5 }, { 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 '00000371E07338006000000000000000000000000001224000000000 0000000000000001E000001E04180000000C04A1D802338D82E204488C02A9D2D8028308806528 1B1EA811C64CC88E263AE4B59F8719A8F6C01368E9E69817000E80000000000000000000000000 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 4-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]-5-methyl-thiophene-3-ca rboxylate" }, { 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-furanyl(oxo)methyl]hydrazo]-sulfanylidenem ethyl]amino]-5-methyl-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 4-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]-5-methylthiophene-3-car boxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 4-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]-5-methylthiophene-3-car boxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 4-ethyl-2-[(furan-2-ylcarbonylamino)carbamothioylamino]-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-[(2-furoylamino)thiocarbamoylamino]-5-methyl-thi ophene-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/C15H17N3O4S2/c1-4-9-8(2)24-13(11(9)14(20)21-3)16- 15(23)18-17-12(19)10-6-5-7-22-10/h5-7H,4H2,1-3H3,(H,17,19)(H2,16,18,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AVXSIQHGDQOUFS-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 { 37, 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 "367.06604838" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H17N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { 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)OC)NC(=S)NNC(=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)OC)NC(=S)NNC(=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 { 153, 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 "367.06604838" } }, count { heavy-atom 24, 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 } } }