Mrv0541 04191212112D          

 31 34  0  0  1  0            999 V2000
   15.6147   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3159   -7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -8.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7184   -7.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1622   -7.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1622   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -7.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -6.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -6.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9134   -8.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2247   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   -5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -4.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -5.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1754   -8.9206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 16 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 27 30  1  0  0  0  0
  8 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB00240

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=FJXOGVLKCZQRDN-PHCHRAKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61582394664343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.170351745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.6837898096666655

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
408.916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.855255698218802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449505513849456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852473854340941

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.60839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alclometasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00240

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alclometasone

> <SYNONYMS>
7α-Chloro-16α-methylprednisolone

> <BRANDS>
Aclovate

> <SALTS>
Alclometasone dipropionate

$$$$