Mrv1572004081602572D          

 29 31  0  0  0  0            999 V2000
    1.3400   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.4647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6540   -1.0364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -1.4325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7792   -1.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5047   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4651    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    2.2637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7143    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -0.1487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8935    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    2.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  1  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 17 21  1  0  0  0  0
  3  6  1  0  0  0  0
 19 22  1  1  0  0  0
  5  4  1  0  0  0  0
 14 23  2  0  0  0  0
  5  6  1  0  0  0  0
 14 24  1  0  0  0  0
  5 10  2  0  0  0  0
 24 25  1  0  0  0  0
  6  7  1  0  0  0  0
 24 26  1  1  0  0  0
  7  8  1  0  0  0  0
 25 27  1  0  0  0  0
  8  9  1  0  0  0  0
 18 28  1  0  0  0  0
 21 28  1  0  0  0  0
  9 10  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06693

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](CCC=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1

> <INCHI_KEY>
AJLFOPYRIVGYMJ-INTXDZFKSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57364522635587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6151678180000006

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
108.63379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mevastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mevastatin

> <SYNONYMS>
Compactin; Mevastatin; Mevastatina; Mévastatine; Mevastatinum

$$$$