Mrv1909 02092017192D          

 31 32  0  0  0  0            999 V2000
   -3.9295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -1.1269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6440    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 18  2  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  6  0  0  0
 30 14  2  0  0  0  0
 12 31  1  0  0  0  0
 31  1  2  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
DB07423

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC=C(C(=C2)C(F)(F)F)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
YVXVTLGIDOACBJ-SFHVURJKSA-N

> <FORMULA>
C19H18F3N3O6

> <MOLECULAR_WEIGHT>
441.3579

> <EXACT_MASS>
441.114769938

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6646509064627067e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.809926980677794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7380229563333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05718452764153

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59438663321961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036805352115995

> <JCHEM_POLAR_SURFACE_AREA>
130.8

> <JCHEM_REFRACTIVITY>
104.7912

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Andarine

> <SYNONYMS>
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

$$$$