Mrv1718009011817352D          

 32 35  0  0  0  0            999 V2000
    1.1067   -1.0011    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
    1.1067    0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3923    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.1587    0.0000 C   0  0  2  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   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3923   -0.3337    0.0000 H   0  0  0  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
   -1.1068   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3220    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3220   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502    2.3962    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  0  0  0  0
  3 25  1  1  0  0  0
  7 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14646

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
MOVRKLZUVNCBIP-RFZYENFJSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51130398804335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.099629588333332

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.241911625176424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.603615080511787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8467965598572187

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
106.71959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortancyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14646

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002337

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Prednisone acetate

> <SYNONYMS>
1,4-Pregnadien-17α,21-diol-3,11,20-trione-21-acetate; 21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione; Cortancyl; delta'-Dehydrocortisone acetate; delta1-Cortisone-21-acetate; Prednisone 21-acetate; Prednisone-21-acetate

$$$$