Mrv1572004221605352D          

 36 39  0  0  1  0            999 V2000
    8.1180    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 15  2  1  1  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  1  0  0  0  0
 23  3  1  1  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24  4  1  1  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  1  0  0  0
 26 24  1  0  0  0  0
 27 14  1  0  0  0  0
 25 28  1  6  0  0  0
 29 17  2  0  0  0  0
 30 20  2  0  0  0  0
 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 26 33  1  6  0  0  0
 15 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001967

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(OC(=O)CCC)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1

> <INCHI_KEY>
FBRAWBYQGRLCEK-AVVSTMBFSA-N

> <FORMULA>
C26H32ClFO5

> <MOLECULAR_WEIGHT>
478.99

> <EXACT_MASS>
478.19223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.5189865926075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroacetyl)-1-fluoro-2,13,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl butanoate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.185919163666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.433922131681744

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.088956196963718

> <JCHEM_PKA_STRONGEST_BASIC>
-5.600518303926121

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
123.10099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eumovate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001967

> <NAME>
Clobetasone butyrate

> <DRUG_DRUGBANK_ID>
DB13158

> <DRUG_NAME>
Clobetasone

> <CAS_NUMBER>
25122-57-0

> <UNII>
8U0H6XI6EO

$$$$