Mrv1909 10241921302D          

 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  1  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
   -2.8927   -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
    2.8927    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  1  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
    2.8927    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    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
 25 27  1  1  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
  8 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02852

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)([C@@H](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/C21H30O6/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/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
QKRMHDGBPFZEAB-CWDXWIRYSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.57130634927586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.5729973170000007

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.060292182090937

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.977279738383698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8511807072260016

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
100.77549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+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>
DBMET02852

> <NAME>
6α,11β,17α,20β,21-pentahydroxypregnan-1,4-diene-3-one (M-X)

$$$$