227
  Mrv1902 02071922402D          

 30 32  0  0  1  0            999 V2000
    3.0790    0.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    1.2541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -2.0457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9217   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    1.0351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
 22  3  1  6  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 19 15  1  1  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02237

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-15,18-21,23,25H,4-5,8-9,11-13H2,1-3H3/t14-,15-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
QKXMZPROUTYHTH-CQFFKVDRSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42857645442413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.5545411033333347

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537440816332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361813233869357

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
112.95989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02237

> <NAME>
6'-exomethylene lovastatin

> <UNII>
48W5FXB9PY

$$$$