9677
  Mrv0541 02241214202D          

 31 34  0  0  1  0            999 V2000
    7.1363   -0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945   -1.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -2.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994   -1.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -2.8631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -2.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -2.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3615   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -4.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1343    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1978    3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4542    4.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  6  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08804

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1

> <INCHI_KEY>
InChIKey=JKWKMORAXJQQSR-MOPIKTETSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64781569663961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl decanoate

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
7.31901809

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MASS>
428.6472

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278885236855587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7260392123281445

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
125.94009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl decanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08804

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Nandrolone decanoate

> <SYNONYMS>
19-nortestosterone decanoate; Nandrolone 17β-decanoate

> <BRANDS>
Deca-Durabol; Deca-Durabolin; Retabolil

$$$$