17H
  Mrv0541 02241213022D          

 25 28  0  0  0  0            999 V2000
    3.1743   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8304    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3257    0.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9770    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.1751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9659   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  6  0  0  0
 17 23  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06870

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=OXHNQTSIKGHVBH-ANULTFPQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53932201935516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.5018849433333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
312.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.903249710660603

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14423085676789704

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.41789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE

$$$$