1097
  Mrv0541 02231215142D          

 19 20  0  0  0  0            999 V2000
    2.9915    2.4910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.4910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    3.3160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -3.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01097

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)

> <INCHI_KEY>
VHOGYURTWQBHIL-UHFFFAOYSA-N

> <FORMULA>
C12H9F3N2O2

> <MOLECULAR_WEIGHT>
270.2073

> <EXACT_MASS>
270.061612157

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5351792654167281e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.107332046240906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.507085826

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.72283688770913

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4455891978421226

> <JCHEM_POLAR_SURFACE_AREA>
55.13

> <JCHEM_REFRACTIVITY>
64.15690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01097

> <SECONDARY_ACCESSION_NUMBERS>
APRD00205

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Leflunomide

> <SYNONYMS>
4-ISOXAZOLECARBOXAMIDE, 5-METHYL-N-(4-(TRIFLUOROMETHYL)PHENYL)-; 5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide; 5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide; alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide; Leflunomida; Leflunomide; Léflunomide; Leflunomidum; N-(4-(TRIFLUOROMETHYL)PHENYL) 5 METHYLISOXAZOLE-4-CARBOXAMIDE; N-[4-(trifluoromethyl)phenyl] 5 methylisoxazole-4-carboxamide

> <PRODUCTS>
Accel-leflunomide; Apo-leflunomide; Arava; Dom-leflunomide; Lefluniclo; Leflunomide; Leflunomide Medac; Leflunomide Ratiopharm; Leflunomide Teva; Leflunomide Winthrop; Mylan-leflunomide; Ntp-leflunomide; Nu-leflunomide; Odan-leflunomide; PHL-leflunomide; PMS-leflunomide; Repso; Sandoz Leflunomide; Teva-leflunomide; Truemed Group LLC

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