Mrv1909 12102020592D          

 35 38  0  0  0  0            999 V2000
   -5.2195   -1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -1.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6471   -0.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8625   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.3817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6471    0.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6471    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -0.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7905   -1.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7905   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -2.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    1.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -1.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  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
 22 32  2  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  1  0  0  0
 17 33  1  6  0  0  0
  8 34  1  1  0  0  0
  9 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16001

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1

> <INCHI_KEY>
LBERVHLCXUMDOT-MPZZESAYSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.684

> <EXACT_MASS>
442.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4711649792524562e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.856420306897384

> <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 decanoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
7.619065210000002

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.523795671295066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814862904769895

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
130.4152

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Testosterone decanoate

$$$$