Ketcher 07061615252D 1 1.00000 0.00000 0 32 35 0 1 0 999 V2000 11.2463 -18.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1080 -19.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9696 -18.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9693 -17.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1076 -17.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2461 -17.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 -17.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1084 -20.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7085 -17.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8312 -19.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3849 -19.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5229 -17.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6548 -17.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3939 -16.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1868 -15.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2405 -15.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5014 -16.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9261 -15.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0336 -14.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0874 -14.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2826 -14.8841 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4776 -14.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 -13.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7800 -13.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 -14.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3247 -15.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3785 -15.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 -15.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8460 -14.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7921 -13.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6929 -15.5291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.1081 -18.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 6 7 1 1 0 0 2 8 1 1 0 0 4 9 1 0 0 0 3 10 1 6 0 0 1 11 1 6 0 0 7 12 1 0 0 0 9 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 9 17 1 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 20 24 2 0 0 0 22 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 25 30 1 0 0 0 28 31 1 0 0 0 4 32 1 6 0 0 M END > CHEBI:73274 > canagliflozin > A C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. > 3 > 1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene > (1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol > C24H25FO5S > 444.518 > 444.14067 > 0 > [C@@H]1([C@@H]([C@H]([C@@](O[C@@H]1CO)(C2=CC=C(C(=C2)CC=3SC(=CC3)C4=CC=C(C=C4)F)C)[H])O)O)O > InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1 > XTNGUQKDFGDXSJ-ZXGKGEBGSA-N > 842133-18-0 > 18362681 > 842133-18-0 > Canagliflozin > 20690635; 21457428; 22226086; 22355316; 22385274; 22492586; 22548646; 22621689; 22632452; 23087012; 23279307; 23370138; 23412078; 23464594; 23563279; 23564919; 23585665; 23590413 $$$$