Mrv1909 12181922172D          

 30 33  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  0  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  2  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
 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
 25 27  1  6  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>
DBMET02933

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)([C@H](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/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,18-19,23,26-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,18+,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
BGNNNDQIXPRQCW-GLEQQLPHSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0954864182203446e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.217714381674234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aR,9bS,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-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>
1.89

> <JCHEM_LOGP>
1.3303470999999996

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.312267096129514

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.990263041534789

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9765358169239695

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.88339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02933

> <NAME>
Methylprednisolone M11 Metabolite

$$$$