Mrv1718010121816052D          

 34 35  0  0  0  0            999 V2000
   -2.5286   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -2.7437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8041   -3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0898   -1.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0898   -2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -1.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9115   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -3.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -0.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    1.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1585    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    3.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.0880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3754   -1.5061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6544    0.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -2.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  0  0  0  0
  9 10  1  1  0  0  0
  5 11  1  1  0  0  0
  2 12  1  6  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 32 21  1  0  0  0  0
 21 22  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  6  0  0  0
 31 33  1  1  0  0  0
 32 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14714

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CC[C@@]1([H])[C@@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)C(C)(C)CC)[C@]12[H])C[C@@H](O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
XWLXKKNPFMNSFA-HGQWONQESA-N

> <FORMULA>
C25H40O6

> <MOLECULAR_WEIGHT>
436.5815

> <EXACT_MASS>
436.282489012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23182065499657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.7937300916666645

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890242521747759

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212298804304306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214650667185314

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
121.17559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tenivastatin

> <SYNONYMS>
Tenivastatin

> <SALTS>
Tenivastatin sodium

$$$$