Mrv1572004221605382D          

 35 39  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26  1  1  6  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  2  0  0  0  0
 28 24  2  0  0  0  0
 29 25  1  0  0  0  0
 23 30  1  6  0  0  0
 30 24  1  0  0  0  0
 17 31  1  6  0  0  0
 18 32  1  1  0  0  0
 19 33  1  6  0  0  0
 21 34  1  1  0  0  0
 23 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13185

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(O)C(=O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)OC(=O)CCC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1

> <INCHI_KEY>
KHKDIUPVDIEHAH-KXLSUQFWSA-N

> <FORMULA>
C26H38O4

> <MOLECULAR_WEIGHT>
414.586

> <EXACT_MASS>
414.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.90161690216168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-6-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl 3-cyclopentylpropanoate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.289947607333334

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.227898637739122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691977135836548

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
116.85089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
steranabol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxabolone cipionate

> <SYNONYMS>
4-hydroxy-19-nortestosterone 17β-cypionate; Cipionate d'oxabolone; Cipionato de oxabolona; Oxabolone 17-cyclopentanepropionate; Oxabolone cipionate; Oxabolone cypionate; Oxaboloni cipionas

$$$$