Mrv1909 12141920192D          

 38 43  0  0  0  0            999 V2000
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   -0.3679   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3679    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7969   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0824    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0824   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3679   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0824   -1.5712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3464    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3464   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
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 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
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  3 25  1  1  0  0  0
  7 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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  5 30  1  6  0  0  0
 24 31  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
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 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00288

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3OC4(CCCC4)O[C@@]3(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/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1

> <INCHI_KEY>
ILKJAFIWWBXGDU-MOGDOJJUSA-N

> <FORMULA>
C28H35FO7

> <MOLECULAR_WEIGHT>
502.5717

> <EXACT_MASS>
502.236681679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3573294850569255e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
52.37961693510984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.195263625666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.463180450933555

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.633897967309098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393442203030967

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
127.87669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00288

> <SECONDARY_ACCESSION_NUMBERS>
APRD00788

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amcinonide

> <SYNONYMS>
Amcinónida; Amcinonide; Amcinonidum; Triamcinolonacetatcyclopentanonid

> <PRODUCTS>
Amcinonide; Cyclocort; Cyclocort Crm 0.1%; Cyclocort Lot 0.1%; Cyclocort Ont 0.1%; Ratio-amcinonide; Taro-amcinonide

> <INTERNATIONAL_BRANDS>
Mycoderm; Penticort; Visderm

$$$$