499
  Mrv0541 02231214432D          

 19 19  0  0  0  0            999 V2000
    2.9685    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
CHEM003725

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)

> <INCHI_KEY>
MKXKFYHWDHIYRV-UHFFFAOYSA-N

> <FORMULA>
C11H11F3N2O3

> <MOLECULAR_WEIGHT>
276.2118

> <EXACT_MASS>
276.072176843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.204003355292166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.2723109796666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.172859943644383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6999384565398477

> <JCHEM_POLAR_SURFACE_AREA>
74.92

> <JCHEM_REFRACTIVITY>
63.4208

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flutamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4768

> <NAME>
Flutamide

> <CAS>
13311-84-7

> <SYNONYMS>
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide; 4'-Nitro-3'-trifluoromethylisobutyranilide; alpha,alpha,alpha-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide; Andraxan; Antipros; Curestat; Cytomid; Dedile; Drogenil; Elbat; Etaconil; Euflex; Eulexin; Farostat; Flimutal; Flucinom; Flulem; Flutamid; Flutamida; Flutamide USP25; Flutamidum; FTA; NFBA; Niftolid; Niftolide; Odyne; Prostadirex; Prostanon

> <TYPES>
Organic Compound; Amine; Organofluoride; Amide; Drug; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Androgen Antagonist

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