Marvin 10120614512D 41 44 0 0 1 0 999 V2000 2.5089 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -2.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -3.6425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3361 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9072 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9072 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 1.3099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8108 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 16 1 0 0 0 0 38 28 2 0 0 0 0 16 1 1 0 0 0 0 1 2 2 0 0 0 0 2 28 1 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 5 3 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 11 8 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 26 19 1 0 0 0 0 19 24 1 0 0 0 0 24 20 1 0 0 0 0 20 22 1 0 0 0 0 22 21 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 1 0 0 0 26 27 1 1 0 0 0 28 36 1 0 0 0 0 36 29 1 0 0 0 0 29 30 1 0 0 0 0 35 30 2 0 0 0 0 31 30 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 37 2 0 0 0 0 38 40 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:39548 > atorvastatin > A dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. > 3 > CHEBI:39538; CHEBI:2910 > Atorvastatin; 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID; (R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid > (3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid > atorvastatinum; atorvastatine; atorvastatina; atorvastatin > Liprimar; Atorpic; Atorlip > C33H35FN2O5 > 558.63988 > 558.25300 > 0 > CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O > InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 > XUKUURHRXDUEBC-KAYWLYCHSA-N > 8373630 > 134523-00-5 > 8373630 > 134523-00-5 > DB01076 > C06834 > D07474 > LSM-5771 > 117 > Atorvastatin > 11693468; 15012735; 18720283 $$$$