PC-Compounds ::= { { id { id cid 22776700 }, 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, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 15, 17, 16, 18, 16, 20, 15, 17, 37, 17, 20, 40, 9, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 14, 13, 35, 36, 15, 16, 25, 38, 39, 20, 23, 24, 24, 26, 27, 23, 26, 28, 41, 42, 43, 44, 45, 46, 47, 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, double, single, single, single, double, single, single, single, single, single, single, 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, 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 }, { 67619, 10, -4 }, { 46318, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 39639, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 112619, 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 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 80719, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 118819, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 } }, y { { -11699, 10, -4 }, { -20972, 10, -4 }, { 21344, 10, -4 }, { 15963, 10, -4 }, { -29632, 10, -4 }, { -3651, 10, -4 }, { -12312, 10, -4 }, { 1349, 10, -4 }, { 6349, 10, -4 }, { -8651, 10, -4 }, { 1349, 10, -4 }, { -13651, 10, -4 }, { -8651, 10, -4 }, { 4396, 10, -4 }, { -3651, 10, -4 }, { 13901, 10, -4 }, { -12312, 10, -4 }, { 30849, 10, -4 }, { -20972, 10, -4 }, { -20972, 10, -4 }, { -12312, 10, -4 }, { -29632, 10, -4 }, { -29632, 10, -4 }, { -12312, 10, -4 }, { 38292, 10, -4 }, { -20972, 10, -4 }, { -3651, 10, -4 }, { -38292, 10, -4 }, { 7175, 10, -4 }, { 272, 10, -4 }, { 11098, 10, -4 }, { 11098, 10, -4 }, { -7575, 10, -4 }, { -14478, 10, -4 }, { -18401, 10, -4 }, { -18401, 10, -4 }, { 1718, 10, -4 }, { 27929, 10, -4 }, { 35728, 10, -4 }, { -6942, 10, -4 }, { -35002, 10, -4 }, { -6942, 10, -4 }, { 42433, 10, -4 }, { 42907, 10, -4 }, { 34152, 10, -4 }, { -20972, 10, -4 }, { -6751, 10, -4 }, { 1718, 10, -4 }, { -551, 10, -4 }, { -41392, 10, -4 }, { -43662, 10, -4 }, { -35192, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 14, 19, 19, 21, 21, 22, 22 }, aid2 { 13, 15, 13, 14, 15, 23, 24, 24, 26, 23, 26 } } } } } }, 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 { 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 "2021.10.14" }, 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 "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B30006000000000000000000000000001200000003060 0000000000004801C000001E04100000000C00A1D802338982C004088C0221D258008300806508 19008811004CC888263AE0B5998631886EC10368E9E798C8E08E80000200000000000000040000 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 "ethyl 2-[(3,5-dimethylbenzoyl)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 "2021.10.14" }, value sval "2-[[[[(3,5-dimethylphenyl)-oxomethyl]amino]-sulfanylidenem ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl 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 "ethyl 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophe ne-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 "ethyl 2-[(3,5-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophe ne-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 "ethyl 2-[(3,5-dimethylphenyl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzo thiophene-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-[(3,5-dimethylbenzoyl)thiocarbamoylamino]-4,5,6,7-tetrah ydrobenzothiophene-3-carboxylic acid ethyl 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/C21H24N2O3S2/c1-4-26-20(25)17-15-7-5-6-8-16(15)28 -19(17)23-21(27)22-18(24)14-10-12(2)9-13(3)11-14/h9-11H,4-8H2,1-3H3,(H2,22,23, 24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GEOGKHZZYZVXLT-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 { 57, 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 "416.12283498" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=CC(=C3)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=CC(=C3)C)C" }, { 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 { 128, 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 "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 } } }