J88
  Mrv0541 02241213482D          

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   -0.0653   -1.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2313    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.0417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08015

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1/C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=CC=CC(=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-

> <INCHI_KEY>
SZYREAUDQRVVLV-DAFNUICNSA-N

> <FORMULA>
C23H17FN2O4

> <MOLECULAR_WEIGHT>
404.3905

> <EXACT_MASS>
404.117235247

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.664446814695883

> <JCHEM_AVERAGE_POLARIZABILITY>
40.979369286569245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenyl-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.9961713013333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.703301291679085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8565757843498356

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
108.24860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime

$$$$