Mrv1909 12022016402D          

 30 33  0  0  0  0            999 V2000
   -2.3857   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4721   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -0.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -0.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9712   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.9740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7137    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9567   -0.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9567    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    1.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -2.5808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -0.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 18 23  2  0  0  0  0
 13 24  2  0  0  0  0
 14 25  1  0  0  0  0
 12 26  1  6  0  0  0
  6 27  1  6  0  0  0
 19 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15970

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
NPSLCOWKFFNQKK-ZPSUVKRCSA-N

> <FORMULA>
C21H25ClO5

> <MOLECULAR_WEIGHT>
392.88

> <EXACT_MASS>
392.1390516

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7838280331587313e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.505902239487384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.782284966999999

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90112397919107

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57717838276134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329989118896315

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
102.13459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butropium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chloroprednisone

> <SYNONYMS>
Chloroprednisone; Chloroprednisonum; Cloroprednisona

$$$$