Mrv1718009031813232D          

 34 38  0  0  1  0            999 V2000
    5.5071    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    3.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    2.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -1.6724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 18 27  1  6  0  0  0
 14 28  1  1  0  0  0
 12 29  1  1  0  0  0
  9 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14673

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C26H35FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h8,15-16,18-19,21-22,30H,6-7,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25-,26+/m0/s1

> <INCHI_KEY>
AUDPKCCPWYXNEV-XTLNBZDDSA-N

> <FORMULA>
C26H35FO7

> <MOLECULAR_WEIGHT>
478.557

> <EXACT_MASS>
478.23668163

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.63788140319775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-8-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.0040935606666666

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.240508247831333

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.666366372377297

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8470625661142437

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
119.94340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-8-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14673

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flurandrenolide acetate

> <SYNONYMS>
Flurandrenolone acetate

$$$$