Mrv1909 05212117532D          

 34 38  0  0  1  0            999 V2000
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   -2.3751   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5576   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9337   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6544   -1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6544   -2.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    0.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9337   -0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 10 18  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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  1 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB16003

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

> <INCHI_KEY>
HHSXYDOROIURIP-FEZCWRLCSA-N

> <FORMULA>
C28H36O3

> <MOLECULAR_WEIGHT>
420.593

> <EXACT_MASS>
420.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4711649792527744e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
49.363536233981115

> <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-phenylpropanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.085457192666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52379567129502

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814884384416805

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
122.9042

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoptarelin doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Testosterone phenylpropionate

$$$$