1420
  Mrv0541 02231215292D          

 28 31  0  0  1  0            999 V2000
    7.1363    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01420

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

> <INCHI_KEY>
PDMMFKSKQVNJMI-BLQWBTBKSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4711649792521617e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
40.45043009573617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.507084555000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.523795671295108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814844779925626

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.20819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01420

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001032

> <DRUG_GROUPS>
approved; investigational; vet_approved; withdrawn

> <GENERIC_NAME>
Testosterone propionate

> <SYNONYMS>
Testosterone propionate

> <PRODUCTS>
Malogen In Oil Liq 100mg/ml; Testosterone Propionate Inj 100mg/ml; Testosterone Propionate Injection, USP; Testosterone Propionate Micro

> <INTERNATIONAL_BRANDS>
Testex

$$$$