PC-Compounds ::= { { id { id cid 2354167 }, 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 }, element { br, s, s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20 }, aid2 { 18, 10, 12, 11, 18, 13, 10, 13, 21, 8, 10, 9, 20, 9, 12, 14, 13, 15, 22, 17, 23, 16, 24, 18, 25, 19, 26, 20, 27, 28 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 60289, 10, -4 }, { 32601, 10, -4 }, { 58424, 10, -4 }, { 44411, 10, -4 }, { 47199, 10, -4 }, { 63949, 10, -4 }, { 55289, 10, -4 }, { 55289, 10, -4 }, { 50289, 10, -4 }, { 42601, 10, -4 }, { 63379, 10, -4 }, { 48479, 10, -4 }, { 46629, 10, -4 }, { 45691, 10, -4 }, { 37601, 10, -4 }, { 46629, 10, -4 }, { 29511, 10, -4 }, { 55289, 10, -4 }, { 63949, 10, -4 }, { 38245, 10, -4 }, { 69276, 10, -4 }, { 41259, 10, -4 }, { 51588, 10, -4 }, { 37601, 10, -4 }, { 41259, 10, -4 }, { 55289, 10, -4 }, { 69319, 10, -4 } }, y { { -40259, 10, -4 }, { -2342, 10, -4 }, { -27658, 10, -4 }, { -20613, 10, -4 }, { -10432, 10, -4 }, { 7168, 10, -4 }, { 28046, 10, -4 }, { 13046, 10, -4 }, { 23046, 10, -4 }, { -2342, 10, -4 }, { -27658, 10, -4 }, { 7168, 10, -4 }, { -19568, 10, -4 }, { 28046, 10, -4 }, { -37168, 10, -4 }, { -43046, 10, -4 }, { 38046, 10, -4 }, { -37168, 10, -4 }, { 43046, 10, -4 }, { 38046, 10, -4 }, { -9784, 10, -4 }, { 9084, 10, -4 }, { 24946, 10, -4 }, { -39084, 10, -4 }, { -49246, 10, -4 }, { 41146, 10, -4 }, { 49246, 10, -4 }, { 41146, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 6, 6, 7, 7, 8, 9, 11, 14, 15, 16, 17, 19 }, aid2 { 10, 12, 11, 18, 8, 10, 9, 20, 12, 14, 15, 17, 16, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 361, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371C07320006010000000000000000000000001624000002C00 0000000000000001F800001E04500000012808C5D604BD9192C81008AC013577740083F0A9750A 3D49D83D3864F88860F2E09D91942108688102E8CBB71880000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[4-(2-pyridyl)thiazol-2-yl]thiophene-2-carboxami de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[4-(2-pyridinyl)-2-thiazolyl]-2-thiophenecarboxa mide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thiophen e-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thiophene-2-car boxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thiophene-2- carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[4-(2-pyridyl)thiazol-2-yl]thiophene-2-carboxami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H8BrN3OS2/c14-11-5-4-10(20-11)12(18)17-13-16-9 (7-19-13)8-3-1-2-6-15-8/h1-7H,(H,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZJNFOQABHVJICF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.92922" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H8BrN3OS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(S3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)C3=CC=C(S3)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "364.92922" } }, count { heavy-atom 20, 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 } } }