56494
  -OEChem-10061700323D

 25 25  0     1  0  0  0  0  0999 V2000
    0.3833    2.7354   -0.1871 F  -1  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -2.3070    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.5932   -1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -0.2833   -0.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.4913    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    1.2454    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    0.7667    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    0.5244   -0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1156    0.4844    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -0.7908    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.5039   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -1.0540    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -0.9429   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    1.2405   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.0384   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.1593    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    1.8090    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    0.8801   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.5843    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    2.0410   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    2.2456    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    0.9835    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -2.3085    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -2.5367   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.5348   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB13848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC(O)=C(O)C=C1[18F])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1

> <INCHI_KEY>
PAXWQORCRCBOCU-RPDRGXCHSA-N

> <FORMULA>
C9H10FNO4

> <MOLECULAR_WEIGHT>
214.183

> <EXACT_MASS>
214.061920473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.094498615975215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[2-(¹⁸F)fluoro-4,5-dihydroxyphenyl]propanoic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-1.6495564408471752

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.444176933858317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3217422869485103

> <JCHEM_PKA_STRONGEST_BASIC>
9.403405380031595

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
49.2945

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(18F)Fluoro-L-DOPA

> <JCHEM_VEBER_RULE>
0

$$$$