Mrv1909 01032000412D          

 25 28  0  0  0  0            999 V2000
   -0.8658    2.7721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -3.2836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08011

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1\C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=C1C=C(F)C=C2

> <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>
DXIHOIDYHQSQKJ-HMMYKYKNSA-N

> <FORMULA>
C17H12F2N2O4

> <MOLECULAR_WEIGHT>
346.285

> <EXACT_MASS>
346.076513292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018515150373228556

> <JCHEM_AVERAGE_POLARIZABILITY>
31.007536754997023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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

> <JCHEM_LOGP>
2.491647875666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.694383175080866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.840728173903166

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
83.32880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <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

$$$$