Mrv0541 09241313382D          

 39 39  0  0  0  0            999 V2000
    2.5157    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    1.1734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8050   -1.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3451    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -1.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0751    1.7971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9756   -1.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2649   -0.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9949    0.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3258   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3553    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    2.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -1.4770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0853    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9756    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    0.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 13  2  1  6  0  0  0
 13  4  1  0  0  0  0
 14  3  1  1  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  1  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 18 26  1  1  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 29 23  2  0  0  0  0
 20 30  1  6  0  0  0
 30 23  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  6  0  0  0
 16 34  1  1  0  0  0
 17 35  1  6  0  0  0
 18 36  1  1  0  0  0
 19 37  1  6  0  0  0
 20 38  1  1  0  0  0
 22 39  1  1  0  0  0
M  CHG  2  28  -1  31   1
M  END
> <DATABASE_ID>
DBSALT000146

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@](O)(CC[C@@]1([H])[C@@]([H])(C)C=CC2=C[C@@]([H])(O)C[C@]([H])(OC(=O)[C@@]([H])(C)CC)[C@]12[H])C[C@@]([H])(O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1

> <INCHI_KEY>
VWBQYTRBTXKKOG-IYNICTALSA-M

> <FORMULA>
C23H35NaO7

> <MOLECULAR_WEIGHT>
446.5096

> <EXACT_MASS>
446.228048149

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983722756650253

> <JCHEM_AVERAGE_POLARIZABILITY>
45.576897011417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.6470916203333337

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.533795079693048

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2122988042928835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214650667541234

> <JCHEM_POLAR_SURFACE_AREA>
127.11999999999999

> <JCHEM_REFRACTIVITY>
124.43499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000146

> <NAME>
Pravastatin sodium

> <DRUG_DRUGBANK_ID>
DB00175

> <DRUG_NAME>
Pravastatin

> <CAS_NUMBER>
81131-70-6

> <UNII>
3M8608UQ61

$$$$