Mrv1718006061811502D          

 25 28  0  0  0  0            999 V2000
    1.4761    0.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0496   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4624   -0.5672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6610   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.9584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3577   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -1.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 16 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 15  2  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
  1 21  1  1  0  0  0
  4 22  1  6  0  0  0
 23 15  1  0  0  0  0
  5 24  1  6  0  0  0
  7 25  1  1  0  0  0
 12 11  1  0  0  0  0
  7  2  1  0  0  0  0
 16  6  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13857

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
JWAHBTQSSMYISL-MHTWAQMVSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71213327019581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,11aS)-1-acetyl-1,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.955334276666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.338436751413933

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.420199045756856

> <JCHEM_PKA_STRONGEST_BASIC>
-4.720548992456262

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.31459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demegestone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Demegestone

> <SYNONYMS>
Demegestone

> <INTERNATIONAL_BRANDS>
Lutionex

$$$$