B5R
  Mrv0541 02241213252D          

 28 29  0  0  0  0            999 V2000
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   -3.1817   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.8277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -2.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -0.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0887   -1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -0.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.9473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.1223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    2.1223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07419

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

> <INCHI_KEY>
SSFVOEAXHZGTRJ-KRWDZBQOSA-N

> <FORMULA>
C18H13ClF4N2O3

> <MOLECULAR_WEIGHT>
416.754

> <EXACT_MASS>
416.055082819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.157258442584076e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21789699597984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.163171200666667

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.823676206846297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946097777423835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0366800037433705

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.35050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-23

> <SYNONYMS>
(+)-S-23; (2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide; CCTH-methylpropionamide

$$$$