B67
  Mrv0541 02241213252D          

 32 33  0  0  0  0            999 V2000
   -2.4887    2.8878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    2.0628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    2.0628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    1.2378    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    2.0628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0433   -1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    0.4128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -0.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -2.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.8872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -2.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <DATABASE_ID>
DB07422

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](O)(COC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1

> <INCHI_KEY>
MMNRWNREMUMYQG-INIZCTEOSA-N

> <FORMULA>
C17H10F8N2O5

> <MOLECULAR_WEIGHT>
474.2589

> <EXACT_MASS>
474.04619708

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.662178041529663e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.53358572672556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.213822270666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.062031847693927

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.594465292650023

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036977942468787

> <JCHEM_POLAR_SURFACE_AREA>
101.70000000000002

> <JCHEM_REFRACTIVITY>
91.0102

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07422

> <DRUG_GROUPS>
experimental

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

$$$$