PC-Compounds ::= { { id { id cid 17177637 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { s, s, o, o, o, n, n, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 17, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28 }, aid2 { 13, 15, 18, 16, 28, 16, 27, 15, 18, 37, 18, 27, 47, 9, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 14, 13, 35, 36, 15, 16, 19, 20, 21, 38, 23, 24, 39, 40, 41, 42, 43, 44, 25, 26, 27, 25, 45, 26, 46, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 122619, 10, -4 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 46318, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 128819, 10, -4 }, { 122249, 10, -4 }, { 130719, 10, -4 }, { 132988, 10, -4 }, { 132988, 10, -4 }, { 130719, 10, -4 }, { 122249, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 80719, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 } }, y { { -12307, 10, -4 }, { -2158, 10, -3 }, { 20736, 10, -4 }, { 15355, 10, -4 }, { -30241, 10, -4 }, { -426, 10, -3 }, { -1292, 10, -3 }, { 74, 10, -3 }, { 574, 10, -3 }, { -926, 10, -3 }, { 74, 10, -3 }, { -1426, 10, -3 }, { -926, 10, -3 }, { 3787, 10, -4 }, { -426, 10, -3 }, { 13292, 10, -4 }, { -2158, 10, -3 }, { -1292, 10, -3 }, { -2158, 10, -3 }, { -30241, 10, -4 }, { -1292, 10, -3 }, { -2158, 10, -3 }, { -30241, 10, -4 }, { -1292, 10, -3 }, { -30241, 10, -4 }, { -1292, 10, -3 }, { -2158, 10, -3 }, { 30241, 10, -4 }, { 6566, 10, -4 }, { -337, 10, -4 }, { 1049, 10, -3 }, { 1049, 10, -3 }, { -8183, 10, -4 }, { -15086, 10, -4 }, { -1901, 10, -3 }, { -1901, 10, -3 }, { 1109, 10, -4 }, { -2158, 10, -3 }, { -33341, 10, -4 }, { -3561, 10, -3 }, { -27141, 10, -4 }, { -1602, 10, -3 }, { -7551, 10, -4 }, { -982, 10, -3 }, { -3561, 10, -3 }, { -7551, 10, -4 }, { -7551, 10, -4 }, { -3561, 10, -3 }, { -7551, 10, -4 }, { 28315, 10, -4 }, { 36134, 10, -4 }, { 32167, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 14, 19, 19, 22, 22, 23, 24 }, aid2 { 13, 15, 13, 14, 15, 23, 24, 25, 26, 25, 26 } } } } } }, 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 { 59, 10, 1 } }, { 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 2 }, { 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 0000000000004801C000001E04100000000D0081D802338982C004088C0221D258008300806508 19088811004CC888263AE0B5998431886EC10368E9E798C8E08EC0000000000000008000000000 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 "methyl 2-[(4-isopropylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3 -carboxylate" }, { 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-[[[[oxo-(4-propan-2-ylphenyl)methyl]amino]-sulfanylidene methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl 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 "methyl 2-[(4-propan-2-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothioph ene-3-carboxylate" }, { 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 "methyl 2-[(4-propan-2-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothioph ene-3-carboxylate" }, { 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 "methyl 2-[(4-propan-2-ylphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benz othiophene-3-carboxylate" }, { 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-(cumoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothioph ene-3-carboxylic acid methyl 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/C21H24N2O3S2/c1-12(2)13-8-10-14(11-9-13)18(24)22- 21(27)23-19-17(20(25)26-3)15-6-4-5-7-16(15)28-19/h8-12H,4-7H2,1-3H3,(H2,22,23, 24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CLPQZCIGLVMFAP-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 { 57, 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 "416.12283498" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC" }, { 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 { 128, 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 "416.12283498" } }, count { heavy-atom 28, 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 } } }