Mrv1909 09292222212D          

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M  ISO  1  15  18
M  END
> <DATABASE_ID>
DB17020

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17020

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PBR-06 F-18

> <SYNONYMS>
Acetamide, n-((2,5-dimethoxyphenyl)methyl)-2-(fluoro-18f)-n-(2-phenoxyphenyl)-

$$$$