Mrv1652307311600352D          

 34 37  0  0  1  0            999 V2000
    3.6412   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    0.9020    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
    6.4774   -1.5264    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
    7.1602   -1.0634    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
    2.5776   -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
    3.9215   -2.0864    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
    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
    3.3897   -1.4557    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
    4.7624    0.2414    0.0000 C   0  0  1  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
    6.9309   -0.2709    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
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.8377    0.0000 O   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
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -2.2316    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
    4.2018   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  6  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  1  0  0  0
 21  8  1  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  1  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  1  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  6  0  0  0
 26 14  2  0  0  0  0
 27 15  2  0  0  0  0
 28 16  2  0  0  0  0
 20 29  1  1  0  0  0
 30 15  1  0  0  0  0
 23 30  1  6  0  0  0
 13 31  1  1  0  0  0
 17 32  1  6  0  0  0
 19 33  1  1  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001065

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
YRFXGQHBPBMFHW-SBTZIJSASA-N

> <FORMULA>
C24H31FO5

> <MOLECULAR_WEIGHT>
418.505

> <EXACT_MASS>
418.215552261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.158394638238576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8619894059999997

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75892500970734

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.64056766824526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3934007191970164

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
110.01919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001065

> <NAME>
Fluorometholone acetate

> <DRUG_DRUGBANK_ID>
DB00324

> <DRUG_NAME>
Fluorometholone

> <CAS_NUMBER>
3801-06-7

> <UNII>
9I50C3I3OK

$$$$