175
  Mrv1909 05021918172D          

 38 40  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
    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
    2.3645    0.4431    0.0000 C   0  0  0  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
    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
    3.7883    1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 19  1  0  0  0  0
 12  2  1  6  0  0  0
 18  3  1  6  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  6  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
  2 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02477

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](C[C@H](OC3OC(C(O)C(O)C3O)C(O)=O)C=C1C=C[C@H](C)[C@@H]2CCC(O)O)OC(=O)[C@@H](C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O12/c1-10-4-5-13-8-14(35-25-21(31)19(29)20(30)22(37-25)23(32)33)9-16(36-24(34)11(2)12(3)26)18(13)15(10)6-7-17(27)28/h4-5,8,10-12,14-22,25-31H,6-7,9H2,1-3H3,(H,32,33)/t10-,11-,12?,14+,15-,16-,18-,19?,20?,21?,22?,25?/m0/s1

> <INCHI_KEY>
JEHQZKNMPKJDSX-JUYGPVLDSA-N

> <FORMULA>
C25H38O12

> <MOLECULAR_WEIGHT>
530.567

> <EXACT_MASS>
530.236326664

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.77056973773805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2S,4S,4aR,5S,6S)-5-(3,3-dihydroxypropyl)-4-{[(2S)-3-hydroxy-2-methylbutanoyl]oxy}-6-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.9095476036666671

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.061686920985865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4010551761803662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7867800175074535

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
127.32929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+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>
DBMET02477

> <NAME>
3'(S)-hydroxy-pravastatin-tetranor glucuronide

$$$$