Mrv1572004101615302D          

 35 38  0  0  0  0            999 V2000
   -1.7395   -0.7581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4198    0.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9909   -0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1781    0.7198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7395   -1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.3599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2855   -0.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0053    0.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4593   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1924   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -2.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4738   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    1.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    1.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -1.1949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    2.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -2.8649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    2.8649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -1.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 15  5  2  0  0  0  0
 16  4  1  0  0  0  0
  4 17  1  6  0  0  0
 18  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
  3 21  1  6  0  0  0
 22 16  2  0  0  0  0
 23 20  2  0  0  0  0
 24 19  2  0  0  0  0
  1 25  1  1  0  0  0
  2 26  1  1  0  0  0
  8 27  1  1  0  0  0
 14 28  1  6  0  0  0
 29 16  1  0  0  0  0
 30 29  1  0  0  0  0
 11 31  1  1  0  0  0
 32 20  1  0  0  0  0
 33 32  1  0  0  0  0
  6 34  1  6  0  0  0
  7 35  1  1  0  0  0
 19 15  1  0  0  0  0
 13  7  1  0  0  0  0
  6  2  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001867

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
BDSYKGHYMJNPAB-LICBFIPMSA-N

> <FORMULA>
C25H31ClF2O5

> <MOLECULAR_WEIGHT>
484.96

> <EXACT_MASS>
484.1828081

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10160084390075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.8381034999999986

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.406867048952655

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.545719243374311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935251781657243

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
119.14569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001867

> <NAME>
Ulobetasol propionate

> <DRUG_DRUGBANK_ID>
DB00596

> <DRUG_NAME>
Ulobetasol

> <CAS_NUMBER>
66852-54-8

> <UNII>
91A0K1TY3Z

$$$$