Mrv1652301121721422D          

 32 34  0  0  1  0            999 V2000
    2.6069   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9123   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -0.8418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    0.0650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -1.5760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    2.2592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.1068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    2.0767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    0.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -1.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002085

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@H](OC1=CC=C(C=C1C(F)(F)F)C1=NC(=NO1)C1=CC=C2NC=NC2=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H12F6N4O2.ClH/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13;/h2-9H,1H3,(H,26,27);1H/t9-;/m0./s1

> <INCHI_KEY>
KRUYZACYZSOZCV-FVGYRXGTSA-N

> <FORMULA>
C19H13ClF6N4O2

> <MOLECULAR_WEIGHT>
478.78

> <EXACT_MASS>
478.0631224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.923625900809256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[3-(trifluoromethyl)-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole hydrochloride

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.536884521666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509394340589882

> <JCHEM_PKA_STRONGEST_BASIC>
5.481728873683835

> <JCHEM_POLAR_SURFACE_AREA>
76.83000000000001

> <JCHEM_REFRACTIVITY>
118.40310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[3-(trifluoromethyl)-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002085

> <NAME>
Asp 4058 Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11819

> <DRUG_NAME>
ASP-4058

> <CAS_NUMBER>
952510-14-4

> <UNII>
9Q305243EU

$$$$