5288215
  -OEChem-10051721083D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.5356   -1.9616   -2.1346 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -2.5681   -0.3755 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -1.1456   -1.7723 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -4.3408    1.2491 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    3.9734    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.4826   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    3.3585    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.4009    1.9701 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2765   -1.1298    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.6122   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -0.1770    1.0274 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4679    2.8555   -0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3979    1.6523   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    2.6482    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    3.1915   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.1550   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    0.1013   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.3476   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    1.7731    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    0.2637    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.3241    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -0.7196   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.4854   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.8442    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.8069   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.0696    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -3.0323    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -3.1637    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    1.8655   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    1.5130    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    3.4697   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    2.3656   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.0567   -2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    1.1022   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.3663   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    4.1344   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    2.5968    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.8258    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166   -0.0268    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -1.7096   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -2.1745    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -3.8842    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
DB07769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1

> <INCHI_KEY>
KJMFOTCDISOHDX-INIZCTEOSA-N

> <FORMULA>
C17H14F4N2O5

> <MOLECULAR_WEIGHT>
402.2971

> <EXACT_MASS>
402.083884388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6614516139232756e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.40013300527193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.6430145253333324

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.0623210719975

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.594570999617385

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036805359003686

> <JCHEM_POLAR_SURFACE_AREA>
101.7

> <JCHEM_REFRACTIVITY>
90.14460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$