Mrv1572004221604522D          

 40 43  0  0  1  0            999 V2000
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    9.3385   -2.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966    0.6550    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
    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
    4.7336   -1.9412    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
    9.6188   -1.2419    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
    2.0458   -0.9702    0.0000 C   0  0  0  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
    5.0139   -1.1653    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
    3.9215   -2.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  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
    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
    3.6412   -2.8623    0.0000 F   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
   10.4309   -1.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1094   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
 13  1  1  1  0  0  0
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 20 39  1  1  0  0  0
 21 40  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000887

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)C[C@@]2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(OC(C)=O)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1

> <INCHI_KEY>
BOBLHFUVNSFZPJ-JOYXJVLSSA-N

> <FORMULA>
C26H32F2O7

> <MOLECULAR_WEIGHT>
494.532

> <EXACT_MASS>
494.211609696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11432970284896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.224101207333332

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.453799973880933

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.553008116581104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393525634341403

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
120.61929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diflorasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000887

> <NAME>
Diflorasone diacetate

> <DRUG_DRUGBANK_ID>
DB00223

> <DRUG_NAME>
Diflorasone

> <CAS_NUMBER>
33564-31-7

> <UNII>
7W2J09SCWX

$$$$