Mrv1909 12181922082D          

 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  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  1  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
   -2.8929   -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
    2.8929    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
    2.8929    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    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
    0.6793   -2.3963    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  6  0  0  0
  8 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02923

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-19-6-4-12(24)8-16(19)21(3,27)9-13-14-5-7-22(28,17(26)11-23)20(14,2)10-15(25)18(13)19/h4,6,8,13-15,18,23,25,27-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,18+,19-,20-,21+,22-/m0/s1

> <INCHI_KEY>
SJLHZPJPQDNXQK-KOPPQRFWSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.476

> <EXACT_MASS>
390.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8744088300937445e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55043388890661

> <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)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.3227555256666671

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75691026190049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.578991677013045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514734303303024

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.64699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02923

> <NAME>
Methylprednisolone M7 Metabolite

$$$$