LVA
  Mrv0541 02231217112D          

 38 39  0  0  0  0            999 V2000
    3.8942    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    1.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -0.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0468    2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.4723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6242    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9666    1.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2739    0.4723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8569    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1136    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1270   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6966   -1.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    2.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    0.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
 14  2  1  6  0  0  0
  3 11  2  0  0  0  0
  8  4  1  6  0  0  0
 16  5  1  1  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  6  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  6  0  0  0
 12 33  1  1  0  0  0
 13 19  1  6  0  0  0
 13 34  1  1  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  1  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  6  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 37  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 26 38  1  6  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03785

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
InChIKey=QLJODMDSTUBWDW-BXMDZJJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46317076360109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.266838948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.237715789666665

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
422.5549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890242521747759

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212298804304482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721465066718528

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
116.67459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid

$$$$