439
  Mrv0541 02231214412D          

 33 34  0  0  1  0            999 V2000
    8.5234    2.9833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5714   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
 18  3  1  6  0  0  0
 25  4  1  6  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00439

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1=C(C2=CC=C(F)C=C2)C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C(C)C)N=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1

> <INCHI_KEY>
SEERZIQQUAZTOL-ANMDKAQQSA-N

> <FORMULA>
C26H34FNO5

> <MOLECULAR_WEIGHT>
459.5503

> <EXACT_MASS>
459.242101408

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9622903995864016

> <JCHEM_AVERAGE_POLARIZABILITY>
49.43284537049426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
2.6681542381694316

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.649338048923237

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.049301817086695

> <JCHEM_PKA_STRONGEST_BASIC>
5.579559433437144

> <JCHEM_POLAR_SURFACE_AREA>
99.88000000000001

> <JCHEM_REFRACTIVITY>
126.82320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00439

> <SECONDARY_ACCESSION_NUMBERS>
APRD00102

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Cerivastatin

> <SYNONYMS>
Cerivastatin

> <PRODUCTS>
Baycol; Baycol (0.2mg); Baycol (0.3mg)

> <INTERNATIONAL_BRANDS>
Lipobay; Rivastatin

> <SALTS>
Cerivastatin sodium

$$$$