J67
  Mrv0541 02241213472D          

 32 36  0  0  0  0            999 V2000
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   -0.3075    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -0.5053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    4.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.4761    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
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M  END
> <DATABASE_ID>
DB08010

> <DATABASE_NAME>
drugbank

> <SMILES>
O\N=C1/C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=CC(\C=C\C3=CC=CC=C3)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-

> <INCHI_KEY>
DDHASJXGNUWZTM-ZLEWNXFRSA-N

> <FORMULA>
C25H19FN2O4

> <MOLECULAR_WEIGHT>
430.4278

> <EXACT_MASS>
430.132885311

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6613104422127462

> <JCHEM_AVERAGE_POLARIZABILITY>
43.704481925312976

> <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-[(1E)-2-phenylethenyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.688786974666668

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.709396733622814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.651390517987255

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
118.56720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08010

> <DRUG_GROUPS>
experimental

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

$$$$