Mrv1909 02062023202D          

 32 35  0  0  0  0            999 V2000
   -3.2450   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5438   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0997   -0.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3029   -0.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3029    0.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3983    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    0.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0867   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    0.3321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9465   -2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -1.5655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    2.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.1185    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
  5 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 17 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000659

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
SYWHXTATXSMDSB-GSLJADNHSA-N

> <FORMULA>
C23H31FO6

> <MOLECULAR_WEIGHT>
422.487

> <EXACT_MASS>
422.210466929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.872512617424206e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41833618143452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.7598987739999998

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.694587039808763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57652325420642

> <JCHEM_PKA_STRONGEST_BASIC>
-3.388756846087158

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
106.07949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000659

> <NAME>
Fludrocortisone acetate

> <DRUG_DRUGBANK_ID>
DB00687

> <DRUG_NAME>
Fludrocortisone

> <CAS_NUMBER>
514-36-3

> <UNII>
V47IF0PVH4

$$$$