687
  Mrv0541 02231214552D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.3071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00687

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fludrocortisone

> <BRANDS>
9 .Alpha. Ff; 9 Alpha Ff; 9 alpha-Fludrocortisone; 9 alpha-Fluorocortisol; 9.Alpha.-Fluorocortisol; 9.Alpha.-Fluorohydrocortisone; Alflorone; Astonin-H; F-COL; F-Cortef; Florinef; Fludrocortisona [INN-Spanish]; Fludrocortisone Acetate; Fludrocortisonum [INN-Latin]; Fludrocortone; Fludrone; Fludronef; Fluodrocortisone; Fluohydrisone; Fluohydrocortisone; Fluorocortisol; Fluorocortisone; ZK5

> <CHEMICAL_FORMULA>
C21H29FO5

> <MOLECULAR_WEIGHT>
380.4504

> <EXACT_MASS>
380.199902243

> <IUPAC_NAME>
(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <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>
InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N

> <SMILES>
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
13.5

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.32

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
39.6

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
96.93

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

$$$$