Mrv1572004091615142D          

 35 38  0  0  0  0            999 V2000
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    1.1627    0.4173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7611   -1.0735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3281   -1.0735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3811   -0.6634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9493    0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0470    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4704   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1892   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9034   -0.3160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4849    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -1.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3811   -1.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6 10  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
  2 13  1  1  0  0  0
 14  7  2  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
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  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
 27 19  1  0  0  0  0
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 29 13  1  0  0  0  0
  3 30  1  1  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
  6 33  1  6  0  0  0
  4 34  1  1  0  0  0
  5 35  1  6  0  0  0
 15 16  1  0  0  0  0
  6  4  1  0  0  0  0
 21  7  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05442

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)C(Cl)Cl)(C(=O)OCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24-/m0/s1

> <INCHI_KEY>
QAIOVDNCIZSSSF-RFAJLIJZSA-N

> <FORMULA>
C24H30Cl2O6

> <MOLECULAR_WEIGHT>
485.4

> <EXACT_MASS>
484.1419441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39957183100885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (1S,2R,10S,11S,14R,15S,17S)-14-[(2,2-dichloroacetyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-14-carboxylate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.9859681963333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.391587549924168

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.879552591827228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851421400620742

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
121.88499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etiprednol dicloacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05442

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Etiprednol dicloacetate

> <SYNONYMS>
Etiprednol dicloacetate

$$$$