Mrv1909 04252016152D          

 30 33  0  0  0  0            999 V2000
    0.3221   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1068   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5357   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8212   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8212    0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2502   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.1587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0366    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0366   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    1.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 21  2  1  0  0  0  0
  2 18  1  1  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  6  0  0  0
  6  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
 19 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 12 24  1  1  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 15 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00764

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
QLIIKPVHVRXHRI-CXSFZGCWSA-N

> <FORMULA>
C22H28Cl2O4

> <MOLECULAR_WEIGHT>
427.361

> <EXACT_MASS>
426.136464798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.408452436020406e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.82304223795487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-1,10-dihydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.4996616176666673

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.878462527820506

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485631836404707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.297883584392561

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
110.28699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mometasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00764

> <SECONDARY_ACCESSION_NUMBERS>
APRD00289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mometasone

> <SYNONYMS>
(+)-Mometasone; Mometason; Mometasona; Mométasone; Mometasone; Mometasonum

$$$$