PC-Compounds ::= { { id { id cid 53377444 }, 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, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 20, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 21, 18, 22, 18, 27, 30, 28, 31, 24, 12, 13, 18, 19, 21, 21, 24, 40, 11, 12, 32, 33, 13, 14, 34, 35, 15, 16, 36, 17, 37, 17, 19, 38, 20, 39, 41, 42, 43, 24, 25, 26, 28, 44, 27, 45, 29, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 61105, 10, -4 }, { 125267, 10, -4 }, { 108803, 10, -4 }, { 55714, 10, -4 }, { 24067, 10, -4 }, { 46215, 10, -4 }, { 112375, 10, -4 }, { 75887, 10, -4 }, { 62038, 10, -4 }, { 112375, 10, -4 }, { 102913, 10, -4 }, { 118211, 10, -4 }, { 102913, 10, -4 }, { 94252, 10, -4 }, { 94252, 10, -4 }, { 85592, 10, -4 }, { 85592, 10, -4 }, { 115481, 10, -4 }, { 76932, 10, -4 }, { 67796, 10, -4 }, { 66105, 10, -4 }, { 128373, 10, -4 }, { 48025, 10, -4 }, { 52092, 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 }, { 66507, 10, -4 }, { 65682, 10, -4 }, { 12248, 10, -3 }, { 130299, 10, -4 }, { 134266, 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 { { -9972, 10, -4 }, { -42951, 10, -4 }, { -48332, 10, -4 }, { 4332, 10, -3 }, { 29231, 10, -4 }, { 779, 10, -4 }, { -31383, 10, -4 }, { -3391, 10, -4 }, { 7824, 10, -4 }, { -15289, 10, -4 }, { -18336, 10, -4 }, { -23336, 10, -4 }, { -28336, 10, -4 }, { -13336, 10, -4 }, { -33336, 10, -4 }, { -18336, 10, -4 }, { -28336, 10, -4 }, { -40888, 10, -4 }, { -13336, 10, -4 }, { -17403, 10, -4 }, { -1312, 10, -4 }, { -52456, 10, -4 }, { 18005, 10, -4 }, { 8869, 10, -4 }, { 1905, 10, -3 }, { 26095, 10, -4 }, { 3523, 10, -3 }, { 28185, 10, -4 }, { 36276, 10, -4 }, { 52456, 10, -4 }, { 38366, 10, -4 }, { -12196, 10, -4 }, { -962, 10, -3 }, { -27483, 10, -4 }, { -19189, 10, -4 }, { -7136, 10, -4 }, { -39536, 10, -4 }, { -31436, 10, -4 }, { -23468, 10, -4 }, { 1284, 10, -3 }, { -54382, 10, -4 }, { -58349, 10, -4 }, { -5053, 10, -3 }, { 14034, 10, -4 }, { 25447, 10, -4 }, { 4194, 10, -3 }, { 54978, 10, -4 }, { 5812, 10, -3 }, { 49934, 10, -4 }, { 40888, 10, -4 }, { 4403, 10, -3 }, { 35844, 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, 11, 11, 13, 14, 15, 16, 19, 23, 23, 25, 26, 27, 28 }, aid2 { 20, 21, 19, 21, 13, 14, 15, 16, 17, 17, 20, 25, 26, 28, 27, 29, 29 } } } } } }, 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 { 641, 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 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 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 '00000371E07B3800400000000000000000000000000162C000003060 0000000000005801D000001E04100000000C0CC5DE06B3DF93C81408AC0325727C0082F8A9652A 390988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000 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 "methyl 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 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 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 "methyl 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 "methyl 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 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/C22H21N3O5S/c1-28-16-9-15(10-17(11-16)29-2)20(26) 24-21-23-18(12-31-21)13-4-5-19-14(8-13)6-7-25(19)22(27)30-3/h4-5,8-12H,6-7H2,1 -3H3,(H,23,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KWSPRHHPERYLPT-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 { 35, 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 "439.12019195" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "439.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O) 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 "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O) 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 "439.12019195" } }, count { heavy-atom 31, 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 } } }