Mrv1909 02212020432D          

 35 38  0  0  0  0            999 V2000
   -2.3102   -0.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9337   -1.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2737   -0.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4241   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9337   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    0.2764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4853    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6302   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195   -2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7379   -2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337   -0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -1.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
  1 21  1  6  0  0  0
  2 22  1  1  0  0  0
  5 23  1  6  0  0  0
 11 24  1  1  0  0  0
 14 25  1  0  0  0  0
  1  2  1  0  0  0  0
 25 26  1  0  0  0  0
  1  3  1  0  0  0  0
 26 27  1  0  0  0  0
  1  4  1  0  0  0  0
 27 28  1  0  0  0  0
  2  5  1  0  0  0  0
 28 29  1  0  0  0  0
  2  6  1  0  0  0  0
 29 30  1  0  0  0  0
  3  7  1  0  0  0  0
 30 31  1  0  0  0  0
  3  8  1  0  0  0  0
 31 32  1  0  0  0  0
  3  9  1  1  0  0  0
 32 33  1  0  0  0  0
  4 10  1  0  0  0  0
 33 34  1  0  0  0  0
  5 11  1  0  0  0  0
 25 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08804

> <DATABASE_NAME>
drugbank

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

> <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>
JKWKMORAXJQQSR-MOPIKTETSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.6472

> <EXACT_MASS>
428.329045274

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.870049110268722e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64278242272593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
7.31901809

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251404295270742

> <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>
nandrolone decanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08804

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Nandrolone decanoate

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

> <PRODUCTS>
Deca Durabolin Inj 100mg/ml; Deca Durabolin Inj 50mg/ml; Nandrolone Decanoate

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

$$$$