Mrv1909 06102220082D          

 23 24  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  4  0  0  0
 21 17  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00837

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=N)CCCN=C(C1=CC=C(Cl)C=C1)C1=C(O)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)

> <INCHI_KEY>
IBALRBWGSVJPAP-UHFFFAOYSA-N

> <FORMULA>
C17H16ClFN2O2

> <MOLECULAR_WEIGHT>
334.78

> <EXACT_MASS>
334.0884336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0768195344130578

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52989916535435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanimidic acid

> <JCHEM_LOGP>
1.4651466856363964

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.500296354097761

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0797697551379473

> <JCHEM_PKA_STRONGEST_BASIC>
12.000928115294375

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
98.8872

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylidene]amino}butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00837

> <SECONDARY_ACCESSION_NUMBERS>
APRD00072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Progabide

> <SYNONYMS>
Halogabide; Progabida; Progabide; Progabidum

> <INTERNATIONAL_BRANDS>
Gabren; Gabrene

$$$$