1684
  -OEChem-10051720463D

 45 47  0     0  0  0  0  0  0999 V2000
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   -7.7113    0.5285   -1.5399 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6891   -0.1532    0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -0.9719   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7909   -1.2652   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525   -0.7908   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.6153    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.6599   -0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.0485    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    0.2229   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.0057   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2372    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.9214    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.4811    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.4078    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.8361    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.5665    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    0.2312   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    2.2621    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7323    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    1.2172   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.4960    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743    0.5245   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6613    1.0817    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    0.0887   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1044    0.7495   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6726    1.1633   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3476   -0.8515   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0357   -2.8783   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -2.7005    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9783    2.2754   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4501    0.8658   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB05105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
KQOXLKOJHVFTRN-UHFFFAOYSA-N

> <FORMULA>
C18H18F3N3O3

> <MOLECULAR_WEIGHT>
381.349

> <EXACT_MASS>
381.130026072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.35358515068756e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46116680469569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.039220539666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6388538042407297

> <JCHEM_POLAR_SURFACE_AREA>
74.18

> <JCHEM_REFRACTIVITY>
104.11530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$