Mrv1909 08292015062D          

 32 35  0  0  0  0            999 V2000
    1.2987    1.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -2.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567    2.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7718   -0.7451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0573   -1.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6572   -0.7451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5524    0.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0573    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -1.1632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5524   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -1.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  6  0  0  0
  7 31  1  6  0  0  0
  8 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12499

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1

> <INCHI_KEY>
GPNHMOZDMYNCPO-PDUMRIMRSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.643193516374072e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85788960209062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-(2-hydroxyacetyl)-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 propanoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.725592489000002

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.523638182104726

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78419179612777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330588398066309

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
109.58589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12499

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clascoterone

> <SYNONYMS>
11-deoxycortisol 17α-propionate; Clascoterone; Cortexolone 17alpha-propionate; Cortexolone 17α-propionate

> <PRODUCTS>
Winlevi

> <INTERNATIONAL_BRANDS>
Breezula; Winlevi

$$$$