Mrv1909 10241921382D          

 30 33  0  0  0  0            999 V2000
    2.1785   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -2.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7495   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6794   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -3.2212    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
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 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
  3 24  1  6  0  0  0
  3 25  1  0  0  0  0
  7 26  1  1  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
  8 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02853

> <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])C[C@@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
LJGWPGVRXUUNAG-UJXAPRPESA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.449

> <EXACT_MASS>
376.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67814769528293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.042178857333332875

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.789193868415774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.581237613993244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.85146035178754

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
100.00879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02853

> <NAME>
6βhydroxy-prednisolone(M-VI)

> <UNII>
UT5TNW0Q0U

$$$$