Mrv1718009031813262D          

 31 35  0  0  0  0            999 V2000
   -0.8723   -2.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    2.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.4175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5741    0.4026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1491   -0.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2899    0.8127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -0.4026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9982    0.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5807   -0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9908   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.4175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1415    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -2.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2964   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  6  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 16  4  1  1  0  0  0
  5 19  2  0  0  0  0
  6 27  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  1  0  0  0
 10 12  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 11 19  1  1  0  0  0
 12 14  1  0  0  0  0
 12 16  1  1  0  0  0
 13 15  1  6  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  1  0  0  0
 16 17  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00846

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
POPFMWWJOGLOIF-XWCQMRHXSA-N

> <FORMULA>
C24H33FO6

> <MOLECULAR_WEIGHT>
436.5136

> <EXACT_MASS>
436.226116993

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.5091956268985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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}]icos-17-en-16-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5629681503333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.779411839575655

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.735826808280425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847062564082255

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
110.7919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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}]icos-17-en-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00846

> <SECONDARY_ACCESSION_NUMBERS>
APRD00982

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flurandrenolide

> <SYNONYMS>
Fludroxicortida; Fludroxicortide; Fludroxycortid; Fludroxycortide; Fludroxycortidum; Flurandrenolide; Flurandrenolone

> <PRODUCTS>
Cordran; Cordran SP; Drenison Tape M 170 4mcg Sq Cm; Flurandrenolide; Flurandrenolide Cream; Nolix

> <INTERNATIONAL_BRANDS>
Drenison; Haelan

$$$$