23684414 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 19 17 16 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 31 31 31 32 32 32 33 33 33 36 36 36 37 37 38 39 39 40 41 41 42 43 43 45 45 45 46 46 46 5 44 35 38 30 34 34 40 45 42 46 82 83 84 85 86 87 21 23 26 30 33 35 35 37 16 17 18 47 17 19 48 49 50 20 51 52 20 53 54 55 56 22 24 25 27 25 30 29 31 57 34 58 59 28 60 29 32 61 62 63 64 65 66 67 36 68 69 70 71 72 38 39 73 40 41 43 42 74 44 44 75 76 77 78 79 80 81 7 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 15 16 17 18 47 3 1 16 15 17 19 48 3 1 1 5 255 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 8.9534 15.0126 10.8255 9.2377 8.0029 6.308 11.5675 15.2217 0.5369 9.5078 9.5078 7.1541 9.2377 10.8255 9.8751 9.8751 10.7417 8.9241 8.9241 8.3363 6.2079 6.2079 7.7377 5.3419 7.1541 7.4648 5.3419 4.4758 4.4758 8.7377 4.842 3.6098 8.7377 7.2586 10.2377 9.2377 11.7766 11.7766 12.5856 12.4811 13.4991 14.3081 13.2901 14.2036 11.463 15.3262 10.1272 10.1272 11.1402 11.1402 9.1763 8.3872 8.3872 9.1763 7.8756 7.8756 7.3467 7.9911 6.8457 5.3419 3.9389 4.305 4.532 5.3789 3.9198 3.0729 3.2998 8.2628 8.2628 9.7747 9.5477 8.7008 12.2782 13.5639 13.2253 10.8464 11.3982 12.0796 15.9428 15.391 14.7096 1.0739 0 10.0448 8.9709 10.0448 8.9709 0.3106 1.4165 5.0766 2.5356 0 0.3572 1.7786 3.4055 7.8921 8.5356 11.0344 2.5968 4.2676 3.4586 15.4085 14.4085 14.9085 15.7176 14.0995 14.9085 2.9016 3.9016 3.4016 2.4016 4.2063 1.6463 4.4016 3.9016 2.9016 3.4016 1.5355 4.4016 5.1336 0.6678 4.2676 5.9996 3.7676 4.7676 3.1798 2.1853 3.5866 2.9988 1.5975 2.0042 0.784 4.4 15.975 13.8421 14.4336 15.3835 16.284 16.0276 13.7895 13.5331 15.3234 14.4937 4.7956 1.3187 1.6128 5.0216 2.5916 1.8454 0.9985 1.2256 4.9385 4.7116 3.8646 5.5322 4.7351 5.6896 6.5366 6.3097 5.132 4.2032 0.9809 0.8488 0.1674 0.7192 4.3352 5.0166 4.4648 8.2021 8.2021 8.8456 8.8456 11.3444 11.3444 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 12 12 14 14 15 16 21 21 22 22 23 24 27 28 37 39 39 40 41 42 43 35 38 21 23 35 37 18 19 22 24 25 27 25 29 28 29 38 40 41 43 42 44 44 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 858 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C004440000000000000000018000001E2C400003060C000000000005801FC00001E06000800000D0EC5DE26B3DFF30C1408AC0325F27C0082F8A9672F7801D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]acetate;trihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;bicyclo[3.1.0]hexane;2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetate;trihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-1-yl]acetate;trihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-1-yl]acetate;trihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoate;trihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]acetate;trihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26ClN3O5S.C6H10.K.3H2O/c1-6-29(26-28-19(13-36-26)17-10-22(35-5)18(27)11-21(17)34-4)25(33)20-9-16-8-14(2)7-15(3)24(16)30(20)12-23(31)32;1-2-5-4-6(5)3-1;;;;/h7-11,13H,6,12H2,1-5H3,(H,31,32);5-6H,1-4H2;;3*1H2/q;;+1;;;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LYGGPSFIQPMWCW-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.1939956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H41ClKN3O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 702.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C4N3CC(=O)[O-])C)C.C1CC2CC2C1.O.O.O.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C4N3CC(=O)[O-])C)C.C1CC2CC2C1.O.O.O.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.1939956 46 2 0 2 0 0 0 0 6 -1