84098
  Mrv0541 09271209182D          

 36 38  0  0  0  0            999 V2000
    5.2708    1.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -1.7053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -2.0073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -0.5783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -1.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    2.0073    0.0000 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

> <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

> <DRUGBANK_ID>
DB12938

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Isoxaflutole

> <SYNONYMS>
Balance; Merlin

$$$$