Mrv1902 03081921282D          

 31 34  0  0  0  0            999 V2000
    0.2694   -0.5333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0228   -0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4418   -0.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2694   -1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4031   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4773    0.7060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4489   -1.7657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060    1.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2834    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.6778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1601   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.5966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    2.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    2.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130    0.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -0.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -0.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  8 17  1  1  0  0  0
  9 18  1  6  0  0  0
 10 19  1  1  0  0  0
 10 20  1  6  0  0  0
 13 21  1  6  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 23 26  1  0  0  0  0
  1 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 31  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01384

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
MKPDWECBUAZOHP-AFYJWTTESA-N

> <FORMULA>
C22H29FO5

> <MOLECULAR_WEIGHT>
392.4611

> <EXACT_MASS>
392.199902243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81488515318455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.298243457666665

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.840541308332206

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449829551076498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851477700279718

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.78829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Paramethasone

> <SYNONYMS>
Parametasona; Parametasone; Paramethasone; Paramethasonum

> <INTERNATIONAL_BRANDS>
Dillar

$$$$