Mrv1909 09222116022D          

 30 32  0  0  1  0            999 V2000
   -1.1258    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    1.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    0.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -3.0329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    2.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9 14  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 18 22  2  0  0  0  0
 19 10  1  0  0  0  0
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 21  5  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 14 25  1  0  0  0  0
 19 26  1  0  0  0  0
 27 11  1  0  0  0  0
 28 11  1  0  0  0  0
 29 21  1  0  0  0  0
 30 20  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01095

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C(\C=C\C(O)CC(O)CC(O)=O)=C(C2=CC=CC=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+

> <INCHI_KEY>
FJLGEFLZQAZZCD-VAWYXSNFSA-N

> <FORMULA>
C24H26FNO4

> <MOLECULAR_WEIGHT>
411.473

> <EXACT_MASS>
411.184586484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0032572176404388163

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59055360650402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.825949093666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.644754687748147

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54045618253606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
114.85530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluvastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01095

> <SECONDARY_ACCESSION_NUMBERS>
APRD00346

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluvastatin

> <SYNONYMS>
Fluvastatin; fluvastatina; fluvastatine; fluvastatinum

> <PRODUCTS>
Fluvastatin; Fluvastatin Sodium; Fluvastatin Sodium ER; Lescol; Lescol 20mg; Lescol 40mg; Lescol XL; Sandoz Fluvastatin; Sandoz Fluvastatin XL; Teva-fluvastatin

> <INTERNATIONAL_BRANDS>
Canef; Cranoc

> <SALTS>
Fluvastatin sodium

$$$$