Mrv1909 12031923062D          

 28 29  0  0  0  0            999 V2000
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 11 13  1  0  0  0  0
  9 19  1  6  0  0  0
  9 20  1  6  0  0  0
 16 21  1  0  0  0  0
 23 22  3  0  0  0  0
  6 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 28 27  3  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12078

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1

> <INCHI_KEY>
JNGVJMBLXIUVRD-SFHVURJKSA-N

> <FORMULA>
C19H14F3N3O3

> <MOLECULAR_WEIGHT>
389.328

> <EXACT_MASS>
389.098725944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86590217734091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.272520776333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82367730312544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946099401455145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036678814975233

> <JCHEM_POLAR_SURFACE_AREA>
106.13999999999999

> <JCHEM_REFRACTIVITY>
95.05090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12078

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Enobosarm

> <SYNONYMS>
Enobosarm; Énobosarm; Enobosarmum; Ostarine

$$$$