Mrv1909 12102021022D          

 31 34  0  0  0  0            999 V2000
    1.5827    1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    2.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -1.1170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1622    0.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2958   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.7058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1503   -0.7083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8655   -1.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6103    0.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0110   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4534   -2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.5333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9 16  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 14 21  1  1  0  0  0
 22 10  1  0  0  0  0
 23 26  1  0  0  0  0
 24 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 18  1  0  0  0  0
  8 27  1  1  0  0  0
  9 28  1  1  0  0  0
 22 19  1  0  0  0  0
 15 23  1  0  0  0  0
 12  9  1  0  0  0  0
 14 24  1  0  0  0  0
 21  1  1  0  0  0  0
 11 29  1  6  0  0  0
 13 30  1  1  0  0  0
 12 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16002

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1

> <INCHI_KEY>
PPYHLSBUTAPNGT-BKWLFHPQSA-N

> <FORMULA>
C25H38O3

> <MOLECULAR_WEIGHT>
386.576

> <EXACT_MASS>
386.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4711649792524562e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60842130704333

> <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 4-methylpentanoate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.683240981333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.523795671295066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81486352883982

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
111.95879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Testosterone isocaproate

$$$$