Mrv1909 10272119312D          

 33 37  0  0  1  0            999 V2000
   -1.8864   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -1.1385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8864   -0.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1718   -1.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3154   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.7260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4574    0.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4574   -1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.3538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5821    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  1  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  6  0  0  0
  6  5  1  0  0  0  0
  6  3  1  0  0  0  0
 16  6  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 10 11  1  0  0  0  0
 17 11  1  0  0  0  0
 16 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
  4 19  1  1  0  0  0
 17 20  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13943

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC3CCCC3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

> <INCHI_KEY>
HPFVBGJFAYZEBE-ZLQWOROUSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5224846219545046e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83548032018206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 3-cyclopentylpropanoate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
6.108652408666666

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.523795671295066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814863549745547

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
119.35859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone cypionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13943

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001298

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Testosterone cypionate

> <SYNONYMS>
testosterone 17β-cyclopentanepropionate; testosterone 17β-cyclopentylpropionate; testosterone 17β-cypionate; Testosterone cipionate; Testosterone cyclopentanepropionate; Testosterone cyclopentylpropionate; Testosterone cypionate

> <PRODUCTS>
Depo-Testosterone; Depo-testosterone Inj 100mg/ml; Scheinpharm Testone-cyp Inject.- Im 100mg/ml; Taro-testosterone Cypionate Injection; Testo-200; Testone CIK; Testosterone; Testosterone Cypionate; Testosterone Cypionate Injection USP; Testosterone Cypionate Injection, USP

$$$$