175
  Mrv1909 05021918102D          

 33 34  0  0  1  0            999 V2000
    3.0790    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314   -3.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025   -3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    1.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    2.0760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5214    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2785    2.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9311   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -1.6643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6313   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    3.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 23  1  0  0  0  0
 15  2  1  6  0  0  0
 21  3  1  6  0  0  0
  4 23  2  0  0  0  0
 24  5  1  6  0  0  0
  6 30  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 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
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 18 13  1  0  0  0  0
 18 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02473

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O9/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29/h9,11-16,18-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29)/t11-,12+,13+,14+,15-,16?,18-,19-,21+,22?/m0/s1

> <INCHI_KEY>
WELRIRULFRCLGJ-SZKHFFEUSA-N

> <FORMULA>
C23H38O9

> <MOLECULAR_WEIGHT>
458.548

> <EXACT_MASS>
458.251582804

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.793264652723884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-7-[(1R,2R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.15101313566666635

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.756151749064523

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1698604835886925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721459213350326

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
116.1557

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1R,2R,8S,8aR)-3-hydroxy-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>
DBMET02473

> <NAME>
Triol pravastatin

$$$$