11696868
  -OEChem-09292218213D

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   -2.6062    0.8886   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -1.9095    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029   -0.2180   -1.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    2.5392   -1.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.0242   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.2078   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.6527   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.9565    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -1.4849    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    0.8918    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -0.2265   -1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    2.3065   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.9625    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.6323   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.8907    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.8271    1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -1.4644    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    0.8978    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    3.4841   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.8300    3.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.2070   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -3.1310    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -1.4784   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -0.0042   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.6722   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058   -2.5828   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -1.1086   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -2.3979   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -0.0435   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -0.9801   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    0.4202   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.0308    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.5380    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    0.7853    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -1.8170    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    0.9040    4.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.7829    4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    3.5060    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    3.4609   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -3.2421    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -3.1435   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -3.9741    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -1.6567   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    0.9989   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -0.3016    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.2475   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8379   -1.7618   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -3.5866   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -0.9647   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -3.2578   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
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 29 51  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB17020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(OC)C(CN(C(=O)C[18F])C2=CC=CC=C2OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3/i24-1

> <INCHI_KEY>
NSOMTOOLHNHIJA-MIGPCILRSA-N

> <FORMULA>
C23H22FNO4

> <MOLECULAR_WEIGHT>
394.433

> <EXACT_MASS>
394.155820859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1664634286254714e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7292019708732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,5-dimethoxyphenyl)methyl]-2-(¹⁸F)fluoro-N-(2-phenoxyphenyl)acetamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.058283749

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.499116597255238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654595816181961

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
107.82680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$