PC-Compounds ::= { { id { id cid 17178486 }, 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 }, element { s, s, o, o, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 29, 29, 29 }, aid2 { 15, 17, 19, 18, 20, 18, 21, 28, 29, 28, 17, 19, 38, 19, 21, 39, 11, 12, 30, 31, 13, 32, 33, 14, 34, 35, 15, 16, 15, 36, 37, 17, 18, 40, 41, 42, 22, 23, 24, 26, 43, 27, 44, 26, 27, 28, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, double, double, single, single, 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, double, single, double, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 77619, 10, -4 }, { 127619, 10, -4 }, { 127619, 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 }, { 67619, 10, -4 }, { 46318, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 122619, 10, -4 }, { 137619, 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 }, { 80719, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 137619, 10, -4 }, { 143819, 10, -4 }, { 137619, 10, -4 } }, y { { -12307, 10, -4 }, { -2158, 10, -3 }, { 20736, 10, -4 }, { 15355, 10, -4 }, { -30241, 10, -4 }, { -30241, 10, -4 }, { -1292, 10, -3 }, { -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 }, { -1292, 10, -3 }, { 30241, 10, -4 }, { -2158, 10, -3 }, { -2158, 10, -3 }, { -30241, 10, -4 }, { -1292, 10, -3 }, { -2158, 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 }, { -7551, 10, -4 }, { 28315, 10, -4 }, { 36134, 10, -4 }, { 32167, 10, -4 }, { -3561, 10, -3 }, { -7551, 10, -4 }, { -3561, 10, -3 }, { -7551, 10, -4 }, { -36441, 10, -4 }, { -30241, 10, -4 }, { -24041, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 13, 13, 16, 22, 22, 23, 24, 25, 25 }, aid2 { 15, 17, 15, 16, 17, 23, 24, 26, 27, 26, 27 } } } } } }, 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 { 651, 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 7 }, { 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 2 }, { 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 6 }, { 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 '00000371E07B38006000000000000000000000000001200000003060 0000000000004801C000001E04100000000C0081D802338982C004088C0221D258008300806508 19088811004CC888263AE0B5998431886EC10368E9E798C8F08EC0000000000000008000000000 080000000000000000'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 "methyl 2-[(4-methoxycarbonylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiop hene-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[[[(4-methoxycarbonylphenyl)-oxomethyl]amino]-sulfanyli denemethyl]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 "2021.10.14" }, value sval "methyl 2-[(4-methoxycarbonylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzoth iophene-3-carboxylate" }, { 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 "methyl 2-[(4-methoxycarbonylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzoth iophene-3-carboxylate" }, { 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 "methyl 2-[(4-methoxycarbonylphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1- benzothiophene-3-carboxylate" }, { 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 "2-[(4-carbomethoxybenzoyl)thiocarbamoylamino]-4,5,6,7-tetr ahydrobenzothiophene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H20N2O5S2/c1-26-18(24)12-9-7-11(8-10-12)16(23) 21-20(28)22-17-15(19(25)27-2)13-5-3-4-6-14(13)29-17/h7-10H,3-6H2,1-2H3,(H2,21, 22,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MNOWJCRUSNITCT-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 { 45, 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 "432.08136409" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "432.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)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 "2021.10.14" }, value sval "COC(=O)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 "2021.10.14" }, value fval { 154, 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 "432.08136409" } }, count { heavy-atom 29, 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 } } }