Mrv1909 02212020462D          

 34 37  0  0  0  0            999 V2000
   -0.8195   -0.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5367   -0.8588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8195    0.3590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0349   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -0.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5367   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    0.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5128    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.8588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2162    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.2891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -1.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 22 25  1  0  0  0  0
  2 31  1  1  0  0  0
 11 32  1  1  0  0  0
  1 33  1  6  0  0  0
  5 34  1  6  0  0  0
  7 15  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14677

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1

> <INCHI_KEY>
XURCMZMFZXXQDJ-UKNJCJGYSA-N

> <FORMULA>
C26H38O4

> <MOLECULAR_WEIGHT>
414.586

> <EXACT_MASS>
414.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2581713873175908e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
48.55334318878889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl hexanoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.576499410000001

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.39086481653786

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.690737292011246

> <JCHEM_PKA_STRONGEST_BASIC>
-4.725921708120709

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
117.21159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nandrolone decanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14677

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gestonorone caproate

> <SYNONYMS>
Gestonorone caproate; Gestonorone hexanoate

> <INTERNATIONAL_BRANDS>
Depostat

$$$$