CI2
  Mrv0541 02241213302D          

 28 31  0  0  0  0            999 V2000
   -3.1808   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0865    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0598    0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3401    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4962    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1234   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -0.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3113   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    1.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07557

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

> <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>
InChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74451451251674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.194438735666669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.343395658319462

> <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>
(5β)-pregnane-3,20-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5BETA)-PREGNANE-3,20-DIONE

$$$$