Mrv1909 12061919202D          

 41 45  0  0  0  0            999 V2000
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   -0.3924   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8213   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3221    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3924   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0366   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8212    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5358   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    3.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    3.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    1.9531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4790    2.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3040    2.6676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0665    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    1.2386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4790    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
 18  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 28  1  0  0  0  0
 28 10  1  0  0  0  0
 10 20  1  0  0  0  0
 20  7  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 14 15  1  1  0  0  0
 17 26  1  6  0  0  0
 17 22  1  0  0  0  0
 22 24  1  0  0  0  0
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 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  1  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 36 33  1  6  0  0  0
 40 36  1  0  0  0  0
 36 38  1  0  0  0  0
 37 34  1  6  0  0  0
 38 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 35  1  1  0  0  0
 41 39  1  0  0  0  0
 40 31  1  1  0  0  0
 41 40  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02906

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h12-15,18-22,24,28,31-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14-,15-,18+,19-,20-,21+,22-,24?,25-,26-,27-/m0/s1

> <INCHI_KEY>
MORMNGFOZOQHML-LLUHDOEUSA-N

> <FORMULA>
C27H40O11

> <MOLECULAR_WEIGHT>
540.606

> <EXACT_MASS>
540.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.77477477352102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2-[(1R,3aS,3bS,9aS,9bS,11aS)-1,7-dihydroxy-9a,11a-dimethyl-10-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.048453114000001477

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.075309935886795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.126715981259076

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569766871451496

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
128.95689999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocortisol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02906

> <NAME>
Tetrahydrocortisone Glucuronide 1

$$$$