16755143
  -OEChem-10051722353D

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    7.8906    1.1194   -0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    2.0607    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161   -1.0774   -0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.1790    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178    0.5805   -0.6811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4342   -0.9141    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.5842    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -0.7115    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    1.4750    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.6775    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.2329   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    0.7931    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383    0.5620   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    0.9710   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.4180   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -0.8098   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    1.1228   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -2.3079    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.7516    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -1.1485   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -1.6893   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.1005   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    1.4922   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6456   -1.8434   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
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/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)/t9-/m0/s1

> <INCHI_KEY>
NJNXCJPSMWKXHO-VIFPVBQESA-N

> <FORMULA>
C19H12F6N4O2

> <MOLECULAR_WEIGHT>
442.321

> <EXACT_MASS>
442.08644462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8214568301957

> <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

> <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

> <JCHEM_VEBER_RULE>
0

$$$$