Mrv1909 02072015322D          

 33 37  0  0  0  0            999 V2000
    1.5226    0.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7251    0.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7251   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4259   -1.1601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0241   -1.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9819   -0.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7009   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4259   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1510   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    0.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -1.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.5709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    0.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1 25  1  6  0  0  0
  6  1  1  0  0  0  0
 28  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 19  1  1  0  0  0
  5  3  1  0  0  0  0
  3 22  1  6  0  0  0
 12  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 11  4  1  0  0  0  0
  4 21  1  1  0  0  0
 14  5  1  0  0  0  0
  5 24  1  1  0  0  0
  7  5  1  0  0  0  0
 12  6  1  0  0  0  0
  6 27  1  6  0  0  0
 10  7  1  0  0  0  0
  7 23  1  6  0  0  0
 13  8  2  0  0  0  0
 17  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 20  1  1  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 32 26  1  0  0  0  0
 33 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000860

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
YNDXUCZADRHECN-JNQJZLCISA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.504

> <EXACT_MASS>
434.210466881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011483330133983504

> <JCHEM_AVERAGE_POLARIZABILITY>
44.709734761944254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.9441178619999984

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.017273584947054

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.403958891976014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.332086186088589

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
111.58980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-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>
DBSALT000860

> <NAME>
Triamcinolone acetonide

> <DRUG_DRUGBANK_ID>
DB00620

> <DRUG_NAME>
Triamcinolone

> <CAS_NUMBER>
76-25-5

> <UNII>
F446C597KA

$$$$