PC-Compounds ::= { { id { id cid 3385866 }, 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, 53, 54, 55 }, 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, 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, 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, 16, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 29, 29, 29 }, aid2 { 13, 15, 27, 21, 29, 21, 28, 15, 27, 47, 27, 28, 52, 9, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 14, 13, 36, 37, 15, 21, 17, 18, 19, 20, 22, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46, 25, 48, 26, 49, 25, 26, 28, 50, 51, 53, 54, 55 }, 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, single, single, 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, 50, 51, 52, 53, 54, 55 }, 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 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 132619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 49889, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 67619, 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 }, { 132619, 10, -4 }, { 138819, 10, -4 }, { 132619, 10, -4 }, { 116419, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 116419, 10, -4 }, { 65719, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 80719, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 } }, y { { -11637, 10, -4 }, { -20911, 10, -4 }, { 21405, 10, -4 }, { 16025, 10, -4 }, { -29571, 10, -4 }, { -359, 10, -3 }, { -1225, 10, -3 }, { 141, 10, -3 }, { 641, 10, -3 }, { -859, 10, -3 }, { 141, 10, -3 }, { -1359, 10, -3 }, { -859, 10, -3 }, { 4457, 10, -4 }, { -359, 10, -3 }, { -20911, 10, -4 }, { -20911, 10, -4 }, { -20911, 10, -4 }, { -30911, 10, -4 }, { -10911, 10, -4 }, { 13962, 10, -4 }, { -1225, 10, -3 }, { -29571, 10, -4 }, { -20911, 10, -4 }, { -1225, 10, -3 }, { -29571, 10, -4 }, { -1225, 10, -3 }, { -20911, 10, -4 }, { 30911, 10, -4 }, { 7236, 10, -4 }, { 333, 10, -4 }, { 11159, 10, -4 }, { 11159, 10, -4 }, { -7514, 10, -4 }, { -14416, 10, -4 }, { -1834, 10, -3 }, { -1834, 10, -3 }, { -27111, 10, -4 }, { -20911, 10, -4 }, { -14711, 10, -4 }, { -30911, 10, -4 }, { -37111, 10, -4 }, { -30911, 10, -4 }, { -10911, 10, -4 }, { -4711, 10, -4 }, { -10911, 10, -4 }, { 1779, 10, -4 }, { -6881, 10, -4 }, { -3494, 10, -3 }, { -6881, 10, -4 }, { -3494, 10, -3 }, { -6881, 10, -4 }, { 28984, 10, -4 }, { 36804, 10, -4 }, { 32837, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 14, 17, 17, 22, 23, 24, 24 }, aid2 { 13, 15, 13, 14, 15, 22, 23, 25, 26, 25, 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 { 626, 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 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 0000000000004801C000001E04100000000E0081D802338982C004088C0221D258008300806508 19088811004CC888263AE0B5998431886EC10368E9E798C8E08FC0000000000000008000000000 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-tert-butylbenzoyl)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-[[[[(4-tert-butylphenyl)-oxomethyl]amino]-sulfanylidenem ethyl]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-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzo thiophene-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-tert-butylbenzoyl)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 "methyl 2-[(4-tert-butylphenyl)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-[(4-tert-butylbenzoyl)thiocarbamoylamino]-4,5,6,7-tetrah ydrobenzothiophene-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/C22H26N2O3S2/c1-22(2,3)14-11-9-13(10-12-14)18(25) 23-21(28)24-19-17(20(26)27-4)15-7-5-6-8-16(15)29-19/h9-12H,5-8H2,1-4H3,(H2,23, 24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DJXVHPFDXSKJHQ-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 { 63, 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 "430.13848504" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "430.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(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 "2021.10.14" }, value sval "CC(C)(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 "2021.10.14" }, 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 "430.13848504" } }, 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 } } }