Mrv1718001011917412D          

 29 32  0  0  0  0            999 V2000
   -2.5297   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8284   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3844   -0.3300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0182   -0.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0182    0.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3168    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    0.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8020   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2311   -1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.1551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  9 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  5 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00687

> <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)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29FO5/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/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
AAXVEMMRQDVLJB-BULBTXNYSA-N

> <FORMULA>
C21H29FO5

> <MOLECULAR_WEIGHT>
380.4504

> <EXACT_MASS>
380.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53130730941095

> <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,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.3187733636666672

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.500711695378634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552030618934822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329983291211101

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.92799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludrocortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00687

> <SECONDARY_ACCESSION_NUMBERS>
APRD00756; DB02478

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fludrocortisone

> <SYNONYMS>
9alpha-Fluorocortisol; Fludrocortison; Fludrocortisona; Fludrocortisone; Fludrocortisonum; Fluohydrocortisone

> <PRODUCTS>
Florinef; Florinef Acetate; Florinef Acetate 0.1mg; Fludrocortisone Acetate; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Adixone; Astonin; Cortineff; Florinef Acetaat; Florinefe; Fludrocortison; Lonikan

> <SALTS>
Fludrocortisone acetate

$$$$