J72
  Mrv0541 02241213472D          

 25 28  0  0  0  0            999 V2000
    0.8328    3.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    2.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    2.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 25  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08011

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1\C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+

> <INCHI_KEY>
InChIKey=DXIHOIDYHQSQKJ-HMMYKYKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.007536754813888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
346.076513292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12F2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.491647875666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
346.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.644385177826862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8407291576304803

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
83.32880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime

$$$$