421
  Mrv1909 05061915522D          

 28 32  0  0  1  0            999 V2000
    5.9017   -2.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427   -3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    3.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5392   -1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5392   -0.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -2.3468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2537    0.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2360   -3.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  1  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 14 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12221

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1

> <INCHI_KEY>
UJVLDDZCTMKXJK-WNHSNXHDSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.4559

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.669085243856564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7-dione

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.595398729

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.771554231331754

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
97.48279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7α-thiospirolactone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12221

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Canrenone

> <SYNONYMS>
Canrenone

$$$$