PC-Compounds ::= { { id { id cid 25162522 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 11, 15, 18, 14, 14, 15, 32, 15, 16, 17, 22, 8, 9, 10, 12, 23, 24, 13, 11, 25, 14, 26, 27, 28, 29, 30, 31, 17, 18, 19, 33, 20, 34, 21, 35, 22, 36, 37 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, 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 }, conformers { { x { { 32601, 10, -4 }, { 60289, 10, -4 }, { 58424, 10, -4 }, { 44411, 10, -4 }, { 47199, 10, -4 }, { 63949, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 29511, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 46261, 10, -4 }, { 2, 10, 0 }, { 48479, 10, -4 }, { 50289, 10, -4 }, { 55289, 10, -4 }, { 55289, 10, -4 }, { 63379, 10, -4 }, { 46629, 10, -4 }, { 46629, 10, -4 }, { 55289, 10, -4 }, { 63949, 10, -4 }, { 31495, 10, -4 }, { 3548, 10, -3 }, { 51588, 10, -4 }, { 43161, 10, -4 }, { 5163, 10, -3 }, { 49361, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 38245, 10, -4 }, { 69276, 10, -4 }, { 41259, 10, -4 }, { 41259, 10, -4 }, { 55289, 10, -4 }, { 69319, 10, -4 } }, y { { -20158, 10, -4 }, { 5158, 10, -4 }, { -13113, 10, -4 }, { -2932, 10, -4 }, { 14668, 10, -4 }, { 35546, 10, -4 }, { -35546, 10, -4 }, { -45546, 10, -4 }, { -29668, 10, -4 }, { -29668, 10, -4 }, { -20158, 10, -4 }, { -50546, 10, -4 }, { -32759, 10, -4 }, { -12068, 10, -4 }, { 5158, 10, -4 }, { 20546, 10, -4 }, { 30546, 10, -4 }, { 14668, 10, -4 }, { 35546, 10, -4 }, { 45546, 10, -4 }, { 50546, 10, -4 }, { 45546, 10, -4 }, { -4447, 10, -3 }, { -51372, 10, -4 }, { -31584, 10, -4 }, { -55916, 10, -4 }, { -53646, 10, -4 }, { -45177, 10, -4 }, { -26862, 10, -4 }, { -34674, 10, -4 }, { -38655, 10, -4 }, { -2284, 10, -4 }, { 16584, 10, -4 }, { 32446, 10, -4 }, { 48646, 10, -4 }, { 56746, 10, -4 }, { 48646, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 10, 16, 17, 19, 20, 21 }, aid2 { 9, 11, 15, 18, 15, 16, 17, 22, 9, 10, 11, 18, 19, 20, 21, 22 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 396, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B20006000000000000000000000000001624000002C00 0000000000000001F800001E04100000000C08C5DE04BF9192C81008AC033577740083F0A9750A 3949D83D3864D88860F2E09D91942108688102E8C9A71888000E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethyl-5-methyl-N-[4-(2-pyridyl)thiazol-2-yl]thiophene-2- carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethyl-5-methyl-N-[4-(2-pyridinyl)-2-thiazolyl]-2-thiophe necarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethyl-5-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl )thiophene-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethyl-5-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thioph ene-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethyl-5-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thioph ene-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-ethyl-5-methyl-N-[4-(2-pyridyl)thiazol-2-yl]thiophene-2- carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H15N3OS2/c1-3-11-8-14(22-10(11)2)15(20)19-16-1 8-13(9-21-16)12-6-4-5-7-17-12/h4-9H,3H2,1-2H3,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LIICDKQBPGAMLH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "329.06565446" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H15N3OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "329.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(SC(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(SC(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 111, 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 "329.06565446" } }, count { heavy-atom 22, 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 } } }