Mrv1909 08212016372D          

 36 39  0  0  0  0            999 V2000
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    0.1190    0.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0585   -1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -0.6437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6122   -1.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3270   -0.6103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8966    0.4220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7690   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8966   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.2633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6165   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -2.2613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7816   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    3.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -2.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -3.0847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    0.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -0.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  2  0  0  0  0
 16 21  1  0  0  0  0
 17  8  2  0  0  0  0
  7 18  1  1  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 23  1  0  0  0  0
 22 16  2  0  0  0  0
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 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
  1 26  1  1  0  0  0
  2 27  1  1  0  0  0
 14 28  1  6  0  0  0
 10 29  1  1  0  0  0
 12 30  1  6  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 33 20  1  0  0  0  0
  6 34  1  6  0  0  0
  5 35  1  1  0  0  0
  4 36  1  6  0  0  0
 17 19  1  0  0  0  0
  5 13  1  0  0  0  0
  2  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15777

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,23-,26+,27+/m1/s1

> <INCHI_KEY>
XZBJVIQXJHGUBE-HZMVJJPJSA-N

> <FORMULA>
C27H37FO5

> <MOLECULAR_WEIGHT>
460.586

> <EXACT_MASS>
460.262502454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.132454600412708e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
50.496270516766494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.208376688333336

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.16119338949709

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.148046059858636

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2328072808873141

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
124.31919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluocortolone pivalate

> <SYNONYMS>
Fluocortolone 21-pivalate; Fluocortolone trimethylacetate

$$$$