Mrv1909 05292013452D          

 24 27  0  0  0  0            999 V2000
    1.0515    1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    0.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0515   -0.1443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3392   -0.5661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3731   -0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3731    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    0.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8362    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0528    1.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    0.5372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
  8 15  1  0  0  0  0
 15 14  2  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  6  0  0  0
  4 18  1  1  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  6  0  0  0
  3 24  1  6  0  0  0
M  ISO  1  23  18
M  END
> <DATABASE_ID>
DB15690

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H]([18F])[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-1

> <INCHI_KEY>
KDLLNMRYZGUVMA-ZYMZXAKXSA-N

> <FORMULA>
C18H23FO2

> <MOLECULAR_WEIGHT>
289.381

> <EXACT_MASS>
289.170742648

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00034408940593533196

> <JCHEM_AVERAGE_POLARIZABILITY>
32.11143950243458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bR,9bS,11aS)-2-(¹⁸F)fluoro-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.561689495333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.481376358188234

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326748396343131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4631791771475275

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.5741

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroestradiol f-18

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15690

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluoroestradiol F-18

> <SYNONYMS>
(18F)FES; 16-alpha-(18-Fluoro)-17betaestradiol; 16-alpha-(18F)Fluoro-17beta-estradiol; 16alpha-(18F)Fluoro-17beta-estradiol; F-18 16 alpha-Fluoroestradiol; F-18 Fes; Fes F-18

> <PRODUCTS>
Cerianna

$$$$