Mrv1718001111818082D          
 
 32 35  0  0  1  0            999 V2000
   13.6617  -12.0997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9426  -11.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4054  -11.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6652  -12.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377  -12.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9391  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3985  -10.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7975  -11.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532  -13.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2483  -12.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5292  -11.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341  -11.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6475  -10.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0714  -10.4562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3913  -10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870  -10.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5364  -13.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8174  -12.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0679   -9.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210  -12.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0877  -13.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6546  -11.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9355  -12.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020  -12.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948   -9.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5304   -9.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7915   -8.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2439   -9.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9748   -9.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907   -9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4204   -9.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1369   -9.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
  1 22  1  1  0  0  0
  2 23  1  6  0  0  0
  3 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13944

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1

> <INCHI_KEY>
VOCBWIIFXDYGNZ-IXKNJLPQSA-N

> <FORMULA>
C26H40O3

> <MOLECULAR_WEIGHT>
400.594

> <EXACT_MASS>
400.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.18345966178077

> <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 heptanoate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
6.2853592150000015

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.523795671295066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814862904769633

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
116.61219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
everone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13944

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001030; DBSALT001031; DB13945

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Testosterone enanthate

> <SYNONYMS>
Testosterone enanthate; Testosterone heptanoate

> <PRODUCTS>
Delatestryl; Malogex La200 Liq 200mg/ml; Neo Pause Injection; PMS-testosterone Enanthate Inj 200mg/ml USP; Testosterone Enanthate; Testosterone Enanthate Inj 200mg/ml; Testosterone Enanthate Injection, USP; Xyosted

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