665
  Mrv0541 02231214542D          

 22 23  0  0  0  0            999 V2000
    2.9685    1.7245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1157   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
T3D4783

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

> <INCHI_KEY>
XWXYUMMDTVBTOU-UHFFFAOYSA-N

> <FORMULA>
C12H10F3N3O4

> <MOLECULAR_WEIGHT>
317.2207

> <EXACT_MASS>
317.062340438

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.875970933255005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.250776846

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.009375986356279

> <JCHEM_PKA_STRONGEST_BASIC>
-4.382029466418218

> <JCHEM_POLAR_SURFACE_AREA>
95.22999999999999

> <JCHEM_REFRACTIVITY>
68.22600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilutamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4783

> <NAME>
Nilutamide

> <CAS>
63612-50-0

> <SYNONYMS>
5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin; Anandron; Nilandron; Nilutamida; Nilutamidum

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

$$$$