53384692
  -OEChem-04242400232D

 44 47  0     0  0  0  0  0  0999 V2000
    3.0000   -0.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -0.3316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878    4.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    3.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    2.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    4.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    4.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    3.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -0.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHwQMQAAADAzB3gw+hZAQAAKrA7R3QnDSBBAkogA4mDk0bNoIJrqA1dOAtYBmyBkIyUeY2eCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-fluorophenyl)-5-methyl-4-[1-(p-tolylsulfonyl)pyrazol-3-yl]isoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-3-pyrazolyl]isoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-fluorophenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-fluorophenyl)-5-methyl-4-(1-tosylpyrazol-3-yl)isoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16FN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-12-11-18(22-24)19-14(2)27-23-20(19)15-5-7-16(21)8-6-15/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HTPZGSABLDKTQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
397.08964072

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=C(C=C4)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=C(C=C4)F)C

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.08964072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  17  8
11  18  8
13  14  8
16  23  8
16  24  8
17  20  8
18  21  8
19  20  8
19  21  8
23  26  8
24  27  8
26  28  8
27  28  8
3  15  8
3  8  8
6  13  8
6  7  8
7  10  8
8  12  8
9  12  8
9  15  8

$$$$