11326715
  -OEChem-12031918063D

 42 43  0     1  0  0  0  0  0999 V2000
    2.6557   -2.0703    2.1714 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -2.9720    0.4215 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -1.6233    1.6736 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    4.5372   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    1.1347    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    3.4807   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.8054    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -1.4468   -1.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -4.5494   -1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    3.3792    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6985    2.3348    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    2.9043   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    3.7861    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.1195   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.0366    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.6389    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.5466   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -0.0194    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.2216   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    0.8710   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -1.8053    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    0.0271   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -1.2290    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -1.1490   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.4052    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.3650   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.8984   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -3.5697   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.1472   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    2.7359    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    4.5381    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    2.9454    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    4.2481    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    1.4270    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    4.8656    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -0.2782    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3804   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.2082   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    0.9471   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.2650    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -1.1030   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -3.3454    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 27  3  0  0  0  0
  9 28  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12078

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$