[NO NAME]
  Mrv0541 04241209512D          
Created with ChemWriter - http://chemwriter.com
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M  END
> <DRUGBANK_ID>
DB01076

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atorvastatin

> <SALTS>
Atorvastatin calcium

> <BRANDS>
Atogal; Cardyl; Faboxim; Hipolixan; Lipitor; Lipotropic; Lipovastatinklonal; Liprimar; Lowden; Normalip; Sincol; Sortis; Torvacard; Torvast; Totalip; Tulip; Vastina; Xanator; Xarator; Zurinel

> <CHEMICAL_FORMULA>
C33H35FN2O5

> <MOLECULAR_WEIGHT>
558.6398

> <EXACT_MASS>
558.253000445

> <IUPAC_NAME>
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
11.82

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.39

> <ALOGPS_LOGS>
-6

> <JCHEM_POLARIZABILITY>
59.25

> <JCHEM_POLAR_SURFACE_AREA>
111.79

> <JCHEM_REFRACTIVITY>
158.2

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

$$$$