Mrv1909 12181922062D          

 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
   -2.8928   -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
   -0.7493   -3.2213    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  1  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02921

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-20-5-3-13(25)8-16(20)12(10-23)7-14-15-4-6-22(28,18(27)11-24)21(15,2)9-17(26)19(14)20/h3,5,8,12,14-15,17-19,23-24,26-28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,17+,18?,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
SCDNKZVBSFNMJK-RVPSFZGVSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1178447488569867e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82063811664625

> <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-(1,2-dihydroxyethyl)-1,10-dihydroxy-5-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.4138920403333322

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.219578715943443

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98948767941648

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4703502490995994

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
105.66029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02921

> <NAME>
Methylprednisolone M14 Metabolite

$$$$