Mrv0541 04191212152D          

 30 33  0  0  1  0            999 V2000
    8.2910  -12.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765  -12.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765  -13.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910  -13.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -13.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -12.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7199  -12.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7199  -13.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344  -13.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344  -12.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4344  -10.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199  -11.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1488  -12.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1488  -11.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9335  -11.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9335  -12.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184  -11.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620  -13.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -11.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488  -10.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -10.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9335  -10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344  -11.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199  -12.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488  -12.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479  -10.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190   -9.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479   -9.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045  -10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -9.8386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  2  0  0  0  0
  6 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 15 22  1  0  0  0  0
 10 23  1  1  0  0  0
  7 24  1  6  0  0  0
 13 25  1  6  0  0  0
 15 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00873

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(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/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=YPZVAYHNBBHPTO-MXRBDKCISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.292118137845975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
394.154701681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chloromethyl (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5202634643333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
394.889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.886580103724683

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012492493247677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514024872015327

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
102.64849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loteprednol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00873

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loteprednol

> <SYNONYMS>
Loteprednol; Loteprednol; Loteprednol; Loteprednolum

> <BRANDS>
Alrex; Loteflam; Lotemax

> <SALTS>
Loteprednol Etabonate

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