84098
  -OEChem-10051722553D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.1771   -2.1256    0.7122 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    1.6160   -0.5698 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -0.5497   -0.6104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748    0.4851    1.2761 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    1.4891    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.2650   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.6377    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -2.9714    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    1.8733    2.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    0.3032   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153   -0.0934   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.1500   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.8666    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    0.8441    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    0.2563   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    1.4667    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.2883   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.7389    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.3813   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.6732    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    0.4197   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    1.4469   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -3.0230   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.4914   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    0.7513   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.0018    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.0850   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -1.6796   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -1.7574   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.6582    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.1884   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -1.4623    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    2.3063   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -2.5275   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -4.0126   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -3.1322   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  9 16  2  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
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

> <INCHI_KEY>
OYIKARCXOQLFHF-UHFFFAOYSA-N

> <FORMULA>
C15H12F3NO4S

> <MOLECULAR_WEIGHT>
359.32

> <EXACT_MASS>
359.043913182

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.226223056388151e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.304999974934333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1386319186666665

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.096825772874425

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4799355018027893

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
80.39590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$