PC-Compounds ::= { { id { id cid 53377409 }, 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, 56, 57, 58, 59, 60, 61 }, element { s, o, o, o, o, o, n, n, n, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 24, 25, 16, 17, 16, 26, 30, 33, 31, 34, 11, 13, 16, 23, 25, 25, 26, 52, 11, 12, 35, 36, 37, 38, 13, 14, 15, 18, 39, 19, 40, 20, 21, 22, 19, 23, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 24, 51, 27, 28, 29, 31, 53, 30, 54, 32, 32, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 61105, 10, -4 }, { 125267, 10, -4 }, { 108803, 10, -4 }, { 46215, 10, -4 }, { 55714, 10, -4 }, { 24067, 10, -4 }, { 112375, 10, -4 }, { 75887, 10, -4 }, { 62038, 10, -4 }, { 112375, 10, -4 }, { 118211, 10, -4 }, { 102913, 10, -4 }, { 102913, 10, -4 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 115481, 10, -4 }, { 128373, 10, -4 }, { 85592, 10, -4 }, { 85592, 10, -4 }, { 13148, 10, -3 }, { 137878, 10, -4 }, { 118868, 10, -4 }, { 76932, 10, -4 }, { 67796, 10, -4 }, { 66105, 10, -4 }, { 52092, 10, -4 }, { 48025, 10, -4 }, { 3808, 10, -3 }, { 53903, 10, -4 }, { 49836, 10, -4 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 51646, 10, -4 }, { 2, 10, 0 }, { 117749, 10, -4 }, { 109865, 10, -4 }, { 12282, 10, -3 }, { 12282, 10, -3 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 80223, 10, -4 }, { 125587, 10, -4 }, { 133406, 10, -4 }, { 137373, 10, -4 }, { 139804, 10, -4 }, { 143772, 10, -4 }, { 135952, 10, -4 }, { 116942, 10, -4 }, { 112975, 10, -4 }, { 120794, 10, -4 }, { 66507, 10, -4 }, { 65682, 10, -4 }, { 34436, 10, -4 }, { 60069, 10, -4 }, { 37369, 10, -4 }, { 5731, 10, -3 }, { 49124, 10, -4 }, { 45982, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { -5219, 10, -4 }, { -38198, 10, -4 }, { -43579, 10, -4 }, { 5532, 10, -4 }, { 48073, 10, -4 }, { 33983, 10, -4 }, { -26631, 10, -4 }, { 1362, 10, -4 }, { 12576, 10, -4 }, { -10536, 10, -4 }, { -18583, 10, -4 }, { -13583, 10, -4 }, { -23583, 10, -4 }, { -8583, 10, -4 }, { -28583, 10, -4 }, { -36136, 10, -4 }, { -47703, 10, -4 }, { -13583, 10, -4 }, { -23583, 10, -4 }, { -57208, 10, -4 }, { -44597, 10, -4 }, { -5081, 10, -3 }, { -8583, 10, -4 }, { -12651, 10, -4 }, { 3441, 10, -4 }, { 13622, 10, -4 }, { 22757, 10, -4 }, { 23803, 10, -4 }, { 30847, 10, -4 }, { 39983, 10, -4 }, { 32938, 10, -4 }, { 41028, 10, -4 }, { 57208, 10, -4 }, { 43119, 10, -4 }, { -7444, 10, -4 }, { -4867, 10, -4 }, { -22731, 10, -4 }, { -14436, 10, -4 }, { -2383, 10, -4 }, { -34783, 10, -4 }, { -26683, 10, -4 }, { -59135, 10, -4 }, { -63102, 10, -4 }, { -55282, 10, -4 }, { -5049, 10, -3 }, { -4267, 10, -3 }, { -38703, 10, -4 }, { -44917, 10, -4 }, { -52736, 10, -4 }, { -56703, 10, -4 }, { -18715, 10, -4 }, { 17592, 10, -4 }, { 18787, 10, -4 }, { 30199, 10, -4 }, { 46692, 10, -4 }, { 5973, 10, -3 }, { 62872, 10, -4 }, { 54687, 10, -4 }, { 4564, 10, -3 }, { 48783, 10, -4 }, { 40597, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 12, 12, 13, 14, 15, 18, 23, 27, 27, 28, 29, 30, 31 }, aid2 { 24, 25, 23, 25, 13, 14, 15, 18, 19, 19, 24, 28, 29, 31, 30, 32, 32 } } } } } }, 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 { 72, 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 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 1 }, { 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 7 }, { 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 '00000371E07B3800400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C4CC5DE06B3DF93C81408AC0325727C0082F8A9652A 390988353E6CD88C27B2E4BD9B8C31286DC717C8E9A7BAE8DC8E08000308000200001000061000 040000000000000000'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 "tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-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 "5-[2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-4-thiazolyl] -2,3-dihydroindole-1-carboxylic acid tert-butyl 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 "tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carb oxylate" }, { 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 "tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carb oxylate" }, { 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 "tert-butyl 5-[2-[(3,5-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl]-2,3-dihydroindole -1-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 "5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1- carboxylic acid tert-butyl 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/C25H27N3O5S/c1-25(2,3)33-24(30)28-9-8-16-10-15(6- 7-21(16)28)20-14-34-23(26-20)27-22(29)17-11-18(31-4)13-19(12-17)32-5/h6-7,10-1 4H,8-9H2,1-5H3,(H,26,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HFYBZADQDPZWOW-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 "481.16714214" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H27N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "481.6" }, { 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)OC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC (=C4)OC)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)OC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC (=C4)OC)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 { 118, 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 "481.16714214" } }, count { heavy-atom 34, 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 } } }