114
  Mrv0541 02241205582D          

 36 37  0  0  0  0            999 V2000
   -4.3691    1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.4361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6687    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3185    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0317    1.8393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8419    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3018    0.4361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    1.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  9  3  1  1  0  0  0
 11  4  1  1  0  0  0
 22  5  1  6  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  6  0  0  0
 15 16  1  0  0  0  0
 15 24  1  1  0  0  0
 15 33  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  1  0  0  0
 26 36  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06693

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1

> <INCHI_KEY>
InChIKey=BOZILQFLQYBIIY-INTXDZFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31285271778316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.251188884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
2.9506966933333336

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
408.5283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890242521752814

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212298804304482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721465066714238

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
112.126

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mevastatin

$$$$