Mrv1718009011819572D          

 35 38  0  0  0  0            999 V2000
    3.4894   -0.3182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1289   -1.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8319    0.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7712   -0.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8743   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.2121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5166   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.2273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4865   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.5727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3924   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -3.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.0606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6439    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7834   -3.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    2.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    3.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0834    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  6  0  0  0
 22 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14653

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38ClFO5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(30)20-12-17(31)9-10-27(20,4)28(19,29)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,23+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
MMTRTBFDFNRBQO-ANHDKODLSA-N

> <FORMULA>
C28H38ClFO5

> <MOLECULAR_WEIGHT>
509.06

> <EXACT_MASS>
508.2391802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.586586772843106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl hexanoate

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.950189114000001

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.005213102397455

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.827569697499154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295935472553184

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
133.31779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14653

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clocortolone caproate

> <SYNONYMS>
Clocortolone hexanoate

$$$$