HCY
  Mrv0541 02241213432D          

 30 33  0  0  0  0            999 V2000
    2.0286    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -0.8069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6847   -0.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4968   -0.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4078    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9396    0.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6593   -0.6617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3106   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.0874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2995    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    1.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -1.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  6  0  0  0
  9  8  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  1  0  0  0
 10 19  1  6  0  0  0
 10  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  6  0  0  0
 12 11  1  0  0  0  0
 12 29  1  1  0  0  0
 13 18  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  1  0  0  0
 17 20  1  6  0  0  0
 20 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07886

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54936133514745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2751664346666671

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
362.4599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86524229374907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58472695897974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864231895191

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
97.39999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione

$$$$