10174090
  -OEChem-10051721023D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.9528   -1.6547   -2.4863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -2.6406   -0.7266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -0.9976   -1.6385 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.3318    0.3483 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    1.3960    0.1831 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486   -0.8387    0.0772 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -3.5621    0.2419 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -3.3187    0.1061 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.1728    0.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.8830    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    3.0088    1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.2643    2.4258 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2203   -1.4445    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    1.5915   -0.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.6201    1.2998 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2660    2.8961   -0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2156    1.7112   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    2.5138    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    3.5185   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068    1.0286   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.1188   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -0.4343   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    1.4017    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.0528    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836   -0.0694    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.8486    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -1.4145   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.2060    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.1833    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.9579    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413   -2.3471    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.2231    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    2.0461   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    0.9239   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    4.3477   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    2.7977   -2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    3.9387   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.2639   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641    4.1444   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.1573   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    2.1031    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    1.1577    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 39  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  CHG  2  12  -1  15   1
M  END
> <DATABASE_ID>
DB07422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MMNRWNREMUMYQG-INIZCTEOSA-N/SDF?record_type=3d

> <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

$$$$