Mrv1718009011814502D          

 30 33  0  0  1  0            999 V2000
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  1  1  1  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19  2  1  1  0  0  0
 19 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  1  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  6  0  0  0
 23 11  1  0  0  0  0
 24 13  2  0  0  0  0
 16 25  1  1  0  0  0
 26 17  2  0  0  0  0
 20 27  1  6  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11522

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
WAIJIHDWAKJCBX-BULBTXNYSA-N

> <FORMULA>
C21H27FO5

> <MOLECULAR_WEIGHT>
378.44

> <EXACT_MASS>
378.184252132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88378199656569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.3165968533333325

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.494754994088286

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551180857527484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329983291214898

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.02129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflupredone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11522

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Isoflupredone

> <SYNONYMS>
9-fluoroprednisolone; delta-Fluorocortisone; Isoflupredona; Isoflupredone; Isoflupredonum

$$$$