Mrv0541 06091409292D          

 34 37  0  0  0  0            999 V2000
   -1.3626    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.7613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5277    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7474    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.9688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4671    0.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323    3.5602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    2.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    2.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 11  1  1  6  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  1  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  1  0  0  0
 21  5  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  1  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 16 23  1  6  0  0  0
 24 10  1  0  0  0  0
 25 12  2  0  0  0  0
 17 26  1  1  0  0  0
 27 18  2  0  0  0  0
 11 28  1  1  0  0  0
 13 29  1  1  0  0  0
 14 30  1  6  0  0  0
 16 31  1  1  0  0  0
 17 32  1  6  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044269

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]2(C)[C@@]1([H])C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1

> <INCHI_KEY>
GAKMQHDJQHZUTJ-ULHLPKEOSA-N

> <FORMULA>
C22H29FO4

> <MOLECULAR_WEIGHT>
376.4617

> <EXACT_MASS>
376.204987621

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.065105285940184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10S,11S,13R,14S,15S,17S)-8-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9677148506666664

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.183139599987939

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842935872066828

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2328073366967066

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.46529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluocortolone

> <JCHEM_VEBER_RULE>
0

> <NAME>
fluocortolone

> <CAS>
152-97-6

$$$$