Mrv1909 09241922012D          

 32 35  0  0  1  0            999 V2000
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    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0189   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -1.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
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  5  1  1  0  0  0  0
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  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
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  3  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
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  3 25  1  1  0  0  0
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  8 28  1  6  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  8 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02809

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@](C)(O)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
BIIFPBLHBAQCTJ-MCLNPTNPSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.79992975977281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8920702893333337

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.829974991966644

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.379711660363377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0700467242256595

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
109.41049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02809

> <NAME>
6β-Hydroxymedroxyprogesterone Acetate (M-2)

> <UNII>
8JEH3A9N1W

$$$$