PC-Compounds ::= { { id { id cid 56692438 }, 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 }, element { s, s, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 14, 17, 19, 16, 19, 14, 16, 33, 15, 8, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 13, 14, 15, 17, 34, 35, 19, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { single, single, single, single, double, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 52996, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 86419, 10, -4 }, { 110719, 10, -4 }, { 94519, 10, -4 }, { 118819, 10, -4 }, { 110719, 10, -4 } }, y { { 74, 10, -4 }, { -9199, 10, -4 }, { -9199, 10, -4 }, { -538, 10, -4 }, { 8122, 10, -4 }, { 3518, 10, -3 }, { 13122, 10, -4 }, { 3122, 10, -4 }, { 18122, 10, -4 }, { -1878, 10, -4 }, { 13122, 10, -4 }, { 3122, 10, -4 }, { 16169, 10, -4 }, { 8122, 10, -4 }, { 25674, 10, -4 }, { -538, 10, -4 }, { -538, 10, -4 }, { -17859, 10, -4 }, { -9199, 10, -4 }, { -26519, 10, -4 }, { -17859, 10, -4 }, { -3518, 10, -3 }, { -26519, 10, -4 }, { -3518, 10, -3 }, { 18948, 10, -4 }, { 12045, 10, -4 }, { 4198, 10, -4 }, { -2704, 10, -4 }, { 22871, 10, -4 }, { 22871, 10, -4 }, { -6628, 10, -4 }, { -6628, 10, -4 }, { 13491, 10, -4 }, { 1582, 10, -4 }, { 5567, 10, -4 }, { -26519, 10, -4 }, { -1249, 10, -3 }, { -40549, 10, -4 }, { -26519, 10, -4 }, { -40549, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 13, 18, 18, 20, 21, 22, 23 }, aid2 { 12, 14, 12, 13, 14, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 524, 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 5 }, { 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 '00000371E07B30006000000000000000000000000001200000003060 0000000000004801C000001E04100000000C0085D800B08182C000089C0621525000A300806508 190888110044C808A032E09591842108609400E8C98F1888C08E80000000000000000000000000 080000000000000000'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 "S-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino] -2-oxo-ethyl] benzenecarbothioate" }, { 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 "benzenecarbothioic acid S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] ester" }, { 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 "S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2 -yl)amino]-2-oxoethyl] benzenecarbothioate" }, { 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 "S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ami no]-2-oxoethyl] benzenecarbothioate" }, { 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 "S-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ami no]-2-oxidanylidene-ethyl] benzenecarbothioate" }, { 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 "thiobenzoic acid S-[2-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N2O2S2/c19-10-14-13-8-4-5-9-15(13)24-17(14) 20-16(21)11-23-18(22)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OZGMKZMMNNRWCM-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 { 47, 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 "356.06532010" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)CSC(=O)C3=CC=CC=C3)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)CSC(=O)C3=CC=CC=C3)C#N" }, { 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 { 124, 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 "356.06532010" } }, count { heavy-atom 24, 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 } } }