Mrv1718008241812082D          

 35 38  0  0  0  0            999 V2000
   -0.0145    0.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7328    0.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1790   -0.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0145   -0.3736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4364   -0.3930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1790   -1.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8923   -0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    0.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    2.0382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -1.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
  2 13  1  6  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18 10  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  2  0  0  0  0
 23 11  2  0  0  0  0
 24 19  2  0  0  0  0
  1 25  1  1  0  0  0
 26 21  1  0  0  0  0
  9 27  1  1  0  0  0
 28 14  1  0  0  0  0
  3 29  1  1  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  1  0  0  0  0
  5 33  1  6  0  0  0
  4 34  1  1  0  0  0
  6 35  1  6  0  0  0
 16 15  1  0  0  0  0
  6  4  1  0  0  0  0
  7 20  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14596

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1

> <INCHI_KEY>
DMKSVUSAATWOCU-HROMYWEYSA-N

> <FORMULA>
C24H31ClO7

> <MOLECULAR_WEIGHT>
466.96

> <EXACT_MASS>
466.175831

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.42576541074903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chloromethyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.9374879653333337

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.397016074773685

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.879548387105203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851422212216404

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
118.17219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loteprednol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14596

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000930

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loteprednol etabonate

> <SYNONYMS>
Loteprednol etabonate

> <PRODUCTS>
Alrex; Eysuvis; Inveltys; Lotemax; Lotemax Gel; Lotemax Ointment; Lotemax SM; Loteprednol Etabonate; Zylet

> <INTERNATIONAL_BRANDS>
Eysuvis; Loteflam

$$$$