10869981
  -OEChem-05292009453D

 44 47  0     1  0  0  0  0  0999 V2000
   -4.8330    1.4670   -0.8895 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -1.4600    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    0.0157    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -0.7861    0.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7807    0.5546   -0.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3062    0.6791    0.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4911   -0.4610   -0.5624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8416   -0.5700   -0.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6458   -1.9190   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.5929    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.8513   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    0.8920    0.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2938    2.0273   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.0309    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.3415   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174    2.1419    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.9035    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495   -1.4390   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.0060    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.3211   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -0.1000    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.6039   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.5846    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.3147   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308   -0.6997   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.8575   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -2.8965   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.8322    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    2.5216   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -2.1347    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -2.6192   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.9899    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    2.8603    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.1256   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273   -1.0430    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.2709    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -2.0008    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    2.3419    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.0028   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -1.1992    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -2.4083   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.9610    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -2.1936   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -0.8486    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB15690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KDLLNMRYZGUVMA-ZYMZXAKXSA-N/SDF?record_type=3d

> <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

$$$$