Mrv1909 09092020132D          

 37 40  0  0  0  0            999 V2000
    0.1398   -2.6774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8777   -2.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5217   -2.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1398   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2926   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -2.6774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5217   -1.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5217   -3.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5750   -1.0898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1398   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -4.6673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    3.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    4.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -3.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398   -1.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -3.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 10 19  1  1  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 22 25  1  0  0  0  0
  2 35  1  6  0  0  0
  1 36  1  1  0  0  0
  3 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15821

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)CCCCC)[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/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
WHZRCUIISKRTJL-YTZKRAOUSA-N

> <FORMULA>
C28H39FO5

> <MOLECULAR_WEIGHT>
474.613

> <EXACT_MASS>
474.278152519

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.1323940052169604e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92854611375373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 hexanoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.443082103000001

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.159309212154575

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.148027374738005

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23280727124591702

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
129.04669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluocortolone caproate

> <SYNONYMS>
Fluocortolone 21-caproate; Fluocortolone 21-hexanoate; Fluocortolone caproate; Fluocortolone hexanoate

> <INTERNATIONAL_BRANDS>
Ficoid; Ultralanum

$$$$