222786
  -OEChem-09051814193D

 54 57  0     1  0  0  0  0  0999 V2000
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    0.4214   -2.4664    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.4316    0.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717   -2.1087   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4175   -0.3208   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.2230   -0.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9457    0.0536    0.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3906    1.1106    0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0490   -0.2199   -0.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2647    0.5315   -0.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5157   -0.4095    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8444    2.4653    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.2384   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989    2.0494   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    2.3032   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.4033    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.0869    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.8718    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    2.1796    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.6050   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.6725    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -0.1778   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -1.6632   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    0.8873   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.3661   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.6729   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1238   -0.1630   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7368    2.7578    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.2424   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9160    2.3206    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.6091   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    3.2394    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    2.3742   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5544    0.8085    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.9257    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    2.2530    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    3.0363    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.5350   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.5608    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.6535    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1372   -1.6513    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14681

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MFYSYFVPBJMHGN-ZPOLXVRWSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95004409634094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6606806883333327

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.910203018090087

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.577628269290951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3299891188847104

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.47479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortisone

> <JCHEM_VEBER_RULE>
0

$$$$