Mrv1909 02072015342D          

 36 39  0  0  0  0            999 V2000
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   -1.1007   -0.3370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0899   -2.0692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7929   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1314   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2580    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2206   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -0.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7691    1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -1.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2676    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  1  5  1  6  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000859

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1

> <INCHI_KEY>
XGMPVBXKDAHORN-RBWIMXSLSA-N

> <FORMULA>
C25H31FO8

> <MOLECULAR_WEIGHT>
478.513

> <EXACT_MASS>
478.200296121

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.899100347972707e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
48.44309214153291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,3aS,3bS,9aS,9bR,10S,11aS)-2-(acetyloxy)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.1239440669999996

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.649723743453677

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726689461181124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3934352295709274

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
117.68579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000859

> <NAME>
Triamcinolone diacetate

> <DRUG_DRUGBANK_ID>
DB00620

> <DRUG_NAME>
Triamcinolone

> <CAS_NUMBER>
67-78-7

> <UNII>
A73MM2Q32P

$$$$