TH2
  Mrv0541 02241214122D          

 32 35  0  0  0  0            999 V2000
   -0.1432    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4403    0.7558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6952    1.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3667    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7374   -0.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1499   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
  9 15  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  6  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 32  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08619

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1

> <INCHI_KEY>
CJQNBXFUHQZFOE-VYAQIDIUSA-N

> <FORMULA>
C23H32O5

> <MOLECULAR_WEIGHT>
388.4972

> <EXACT_MASS>
388.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979602279312092

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73671070365399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(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]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.631411455000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.523795671292948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310468407665996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814896811552646

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
104.47459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Testosterone succinate

> <SYNONYMS>
Testosterone 17-hemisuccinate; Testosterone hemisuccinate; Testosterone-17-succinate

$$$$