PC-Compounds ::= { { id { id cid 17191257 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 10, 12, 14, 16, 13, 11, 12, 12, 13, 27, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 14, 15, 17, 28, 17, 18, 29, 30, 31, 32 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 83497, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 83497, 10, -4 }, { 93007, 10, -4 }, { 93007, 10, -4 }, { 101097, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 65719, 10, -4 }, { 81581, 10, -4 }, { 98023, 10, -4 }, { 97453, 10, -4 }, { 106113, 10, -4 }, { 104742, 10, -4 } }, y { { -3278, 10, -4 }, { -11981, 10, -4 }, { -12552, 10, -4 }, { 12816, 10, -4 }, { 4769, 10, -4 }, { -231, 10, -4 }, { 9769, 10, -4 }, { -5231, 10, -4 }, { 14769, 10, -4 }, { -231, 10, -4 }, { 9769, 10, -4 }, { 4769, 10, -4 }, { -3891, 10, -4 }, { -3891, 10, -4 }, { 4199, 10, -4 }, { -8891, 10, -4 }, { 1109, 10, -4 }, { -14769, 10, -4 }, { 846, 10, -4 }, { -6057, 10, -4 }, { 15595, 10, -4 }, { 8692, 10, -4 }, { -998, 10, -3 }, { -998, 10, -3 }, { 19518, 10, -4 }, { 19518, 10, -4 }, { 10138, 10, -4 }, { 10096, 10, -4 }, { 4753, 10, -4 }, { -19785, 10, -4 }, { -18413, 10, -4 }, { -9753, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 10, 14, 15, 16 }, aid2 { 10, 12, 14, 16, 11, 12, 11, 15, 17, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 326, 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 4 }, { 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 2 }, { 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 '00000371C07320006000000000000000000000000001624000003000 0000000000005801E000001E0410000000080881D600339192C81008AC012572740083F0A96508 3949981D3044C8882032E09D1184010868810268C9A71808000000000000000000000000000000 000200000000000000'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 "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiop hene-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 "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-th iophenecarboxamide" }, { 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 "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-y l)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 "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiop hene-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 "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiop hene-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 "5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiop hene-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/C13H14N2OS2/c1-8-6-7-11(17-8)12(16)15-13-14-9-4-2 -3-5-10(9)18-13/h6-7H,2-5H2,1H3,(H,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BUYSJYBRRBCSSO-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 { 36, 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 "278.05475542" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H14N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(S1)C(=O)NC2=NC3=C(S2)CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(S1)C(=O)NC2=NC3=C(S2)CCCC3" }, { 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 { 985, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.05475542" } }, count { heavy-atom 18, 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 } } }