175
  Mrv0541 02231214292D          

 31 32  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   -2.0685    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
    5.9026   -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
    4.5309    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
    4.5309    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
    5.9312   -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   -2.9100    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
 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 18  2  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
M  END
> <DATABASE_ID>
DB00175

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@H](C[C@H](O)C=C1C=C[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/C23H36O7/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)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1

> <INCHI_KEY>
TUZYXOIXSAXUGO-PZAWKZKUSA-N

> <FORMULA>
C23H36O7

> <MOLECULAR_WEIGHT>
424.5277

> <EXACT_MASS>
424.246103506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983722756650253

> <JCHEM_AVERAGE_POLARIZABILITY>
46.1679570506025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(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-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.6470916203333337

> <ALOGPS_LOGS>
-3.24

> <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>
124.28999999999999

> <JCHEM_REFRACTIVITY>
113.59790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00175

> <SECONDARY_ACCESSION_NUMBERS>
APRD00328

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pravastatin

> <SYNONYMS>
(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid; Pravastatin; Pravastatin acid; Pravastatina; Pravastatine; Pravastatinum

> <PRODUCTS>
Ach-pravastatin; Act Pravastatin; Ag-pravastatin; Apo-pravastatin; Auro-pravastatin; Ava-pravastatin; Bio Pravastatin; Bio-pravastatin; Dom-pravastatin; Ipg-pravastatin; Jamp-pravastatin; Lin-pravastatin; M-pravastatin; Mar-pravastatin; Mint-pravastatin; Mylan-pravastatin; Nra-pravastatin; Ntp-pravastatin; Nu-pravastatin Tablets; PMS-pravastatin; Pal-pravastatin-asa; Pendo-pravastatin; Pravachol; Pravafenix; Pravastatin; Pravastatin Sodium; Pravastatin Tablets; Pravastatin sodium; Pravastatin-10; Pravastatin-20; Pravastatin-40; Pravigard Pac; Priva-pravastatin; Q-pravastatin; Ratio-pravastatin; Riva-pravastatin; Sandoz Pravastatin; Sandoz Pravastatin Tablets; Taro-pravastatin; Teva-pravastatin

> <INTERNATIONAL_BRANDS>
Elisor; Lipostat; Mevalotin; Pravaselect; Selipran

> <SALTS>
Pravastatin sodium

$$$$