PC-Compounds ::= { { id { id cid 2204979 }, 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 }, element { s, s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 14, 19, 22, 17, 20, 17, 18, 23, 27, 14, 18, 31, 10, 21, 42, 21, 22, 22, 12, 13, 15, 14, 17, 16, 28, 29, 30, 32, 33, 34, 19, 35, 36, 24, 37, 38, 23, 25, 39, 40, 41, 26, 43, 27, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, 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 }, conformers { { x { { 42601, 10, -4 }, { 79575, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 60554, 10, -4 }, { 104963, 10, -4 }, { 55202, 10, -4 }, { 105266, 10, -4 }, { 92176, 10, -4 }, { 97176, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 32601, 10, -4 }, { 45691, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 37601, 10, -4 }, { 62633, 10, -4 }, { 72144, 10, -4 }, { 2894, 10, -3 }, { 102176, 10, -4 }, { 89086, 10, -4 }, { 108054, 10, -4 }, { 2028, 10, -3 }, { 118054, 10, -4 }, { 121144, 10, -4 }, { 113054, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 5649, 10, -3 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 77029, 10, -4 }, { 69233, 10, -4 }, { 35046, 10, -4 }, { 31061, 10, -4 }, { 2338, 10, -3 }, { 14911, 10, -4 }, { 1718, 10, -3 }, { 111162, 10, -4 }, { 121698, 10, -4 }, { 12704, 10, -3 }, { 113054, 10, -4 } }, y { { -18649, 10, -4 }, { -16341, 10, -4 }, { 11739, 10, -4 }, { 11739, 10, -4 }, { -22521, 10, -4 }, { 13861, 10, -4 }, { -6048, 10, -4 }, { -13251, 10, -4 }, { -374, 10, -3 }, { -19128, 10, -4 }, { -9139, 10, -4 }, { -3261, 10, -4 }, { -18649, 10, -4 }, { -9139, 10, -4 }, { -6048, 10, -4 }, { -26739, 10, -4 }, { 6739, 10, -4 }, { -1274, 10, -3 }, { -965, 10, -3 }, { 21739, 10, -4 }, { -374, 10, -3 }, { -13251, 10, -4 }, { 435, 10, -3 }, { 26739, 10, -4 }, { 435, 10, -3 }, { 13861, 10, -4 }, { 19738, 10, -4 }, { -152, 10, -4 }, { -4132, 10, -4 }, { -11945, 10, -4 }, { 16, 10, -4 }, { -23095, 10, -4 }, { -31755, 10, -4 }, { -30384, 10, -4 }, { -5832, 10, -4 }, { -4175, 10, -4 }, { 20663, 10, -4 }, { 27565, 10, -4 }, { 32109, 10, -4 }, { 29839, 10, -4 }, { 2137, 10, -3 }, { -15167, 10, -4 }, { -666, 10, -4 }, { 15776, 10, -4 }, { 25939, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 9, 10, 11, 11, 12, 23, 25, 26 }, aid2 { 13, 14, 23, 27, 10, 21, 21, 22, 22, 12, 13, 14, 25, 26, 27 } } } } } }, 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 { 541, 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 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 '00000371E07BB8006000000000000000000000000001624480000000 0000000000000001F800001E04180000000C04A5DB02B39D86EB1448AE02ABF2FC0493D88BE728 B91DA831A64CD88E2EBAE4BDBB8719A8E6DC13F8E9C69811020E80000000000000000000000000 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 2-[[2-[[5-(2-furyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]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-[[5-(2-furanyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoeth yl]amino]-4,5-dimethyl-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 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-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 "ethyl 2-[[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimet 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 2-[2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]-4,5-dimet hyl-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-[[5-(2-furyl)-1H-1,2,4-triazol-3-yl]thio]acetyl]amin o]-4,5-dimethyl-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/C17H18N4O4S2/c1-4-24-16(23)13-9(2)10(3)27-15(13)1 8-12(22)8-26-17-19-14(20-21-17)11-6-5-7-25-11/h5-7H,4,8H2,1-3H3,(H,18,22)(H,19 ,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LTTJVSIBFUEAIY-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 { 4, 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 "406.07694742" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18N4O4S2" }, { 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 "CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CSC2=NNC(=N2)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CSC2=NNC(=N2)C3=CC=CO3" }, { 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 { 164, 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 "406.07694742" } }, count { heavy-atom 27, 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 } } }