Mrv1909 02112010592D          

 27 30  0  0  0  0            999 V2000
   -0.1830    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -1.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6120   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -2.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830   -1.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2458   -1.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -0.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.6113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8975    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2458    1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.8811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    2.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14  1  1  0  0  0  0
 18 16  1  0  0  0  0
 18  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
  1  5  1  0  0  0  0
 16 22  1  0  0  0  0
 16  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 22 24  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3  7  1  0  0  0  0
  5 22  1  0  0  0  0
  9 11  1  0  0  0  0
 24 10  1  0  0  0  0
  3 13  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 26  1  1  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07557

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
XMRPGKVKISIQBV-XWOJZHJZSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9532922331627346e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77481653573696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,5aR,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.194438735666669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.403041090784857

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053949180108259

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.87859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,20-Pregnanedione

> <SYNONYMS>
5beta-pregnane-3,20-dione; 5β-pregnane-3,20-dione

$$$$