1BD
  Mrv0541 02241213032D          

 18 18  0  0  0  0            999 V2000
   -1.7607   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.3820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    2.2070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.3820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06885

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCO\N=C\C1=C(C=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+

> <INCHI_KEY>
NBNFAYOWJREHBN-VIZOYTHASA-N

> <FORMULA>
C11H10F3NO3

> <MOLECULAR_WEIGHT>
261.1972

> <EXACT_MASS>
261.061277806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992622666524531

> <JCHEM_AVERAGE_POLARIZABILITY>
22.48736450940288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.5617584060145298

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8678452883373007

> <JCHEM_PKA_STRONGEST_BASIC>
2.0677563801643872

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
57.703700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

$$$$