PC-Compounds ::= { { id { id cid 574171 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 11, 15, 18, 13, 6, 8, 19, 7, 8, 7, 9, 10, 12, 20, 14, 23, 13, 21, 22, 14, 24, 15, 25, 16, 17, 26, 18, 27, 28 }, order { single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62619, 10, -4 }, { 92564, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 82619, 10, -4 }, { 78551, 10, -4 }, { 85983, 10, -4 }, { 94643, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 72487, 10, -4 }, { 85335, 10, -4 }, { 100307, 10, -4 } }, y { { 9603, 10, -4 }, { -8762, 10, -4 }, { 9603, 10, -4 }, { 17651, 10, -4 }, { 1556, 10, -4 }, { 14603, 10, -4 }, { 4603, 10, -4 }, { 9603, 10, -4 }, { 19603, 10, -4 }, { -397, 10, -4 }, { 943, 10, -4 }, { 14603, 10, -4 }, { 943, 10, -4 }, { 4603, 10, -4 }, { -7717, 10, -4 }, { -16853, 10, -4 }, { -23544, 10, -4 }, { -18544, 10, -4 }, { 23544, 10, -4 }, { 25803, 10, -4 }, { -1177, 10, -4 }, { -5163, 10, -4 }, { -6597, 10, -4 }, { 17703, 10, -4 }, { 1503, 10, -4 }, { -18142, 10, -4 }, { -2971, 10, -3 }, { -21066, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 6, 6, 7, 9, 10, 12, 15, 16, 17 }, aid2 { 15, 18, 6, 8, 7, 8, 7, 9, 10, 12, 14, 14, 16, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2015.09.10" }, 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 { 313, 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 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 '00000371C07320006000000000000000000000000001624000003000 0000000000005801FC00001E0410000000080C85D600B1D1B6C99008AC01A472640083D2ADE51A B04999393074D88868B2E09D9194210868900268C9A71800000000000000000000200000000000 000040000000000000'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 "2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-thienyl)ethanone" }, { 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 "2-(1H-benzimidazol-2-ylthio)-1-thiophen-2-ylethanone" }, { 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 "2-(1H-benzimidazol-2-ylsulfanyl)-1-thiophen-2-yleth anone" }, { 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 "2-(1H-benzimidazol-2-ylsulfanyl)-1-thiophen-2-ylethanone" }, { 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 "2-(1H-benzimidazol-2-ylsulfanyl)-1-thiophen-2-yl-ethanone" }, { 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 "2-(1H-benzimidazol-2-ylthio)-1-(2-thienyl)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H10N2OS2/c16-11(12-6-3-7-17-12)8-18-13-14-9-4- 1-2-5-10(9)15-13/h1-7H,8H2,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HWDJEXQWGYZWTD-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 { 38, 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 "274.02345529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H10N2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC=CS3" }, { 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 { 993, 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 "274.02345529" } }, 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 } } }