Mrv1909 12181922162D          

 31 34  0  0  0  0            999 V2000
    2.1785   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    0.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6793    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7495   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -1.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7495   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6793    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0350   -1.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.4911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3938    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3938   -1.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -1.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.0785    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  2  0  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  6  0  0  0
  5 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02932

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](O)[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-11-6-13-15-8-17(26)22(28,18(27)10-23)21(15,3)9-16(25)19(13)20(2)5-4-12(24)7-14(11)20/h4-5,7,11,13,15,17,19,23,26,28H,6,8-10H2,1-3H3/t11-,13-,15-,17-,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
FGSMSHNKIUSXMK-NWHMQOQISA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.46

> <EXACT_MASS>
388.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.804182678148608e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26139598691227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.870619667333333

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.804501732323667

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748054748185268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.324417141189348

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
103.47819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02932

> <NAME>
Methylprednisolone M8 Metabolite

$$$$