53384691
  -OEChem-04262415312D

 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
    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
    2.1340   -1.9434    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
    3.0000   -3.4434    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
    3.8660   -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
    5.2688    1.1820    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
    3.0000   -4.4434    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
    7.2579    1.3910    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
    1.5970   -1.6334    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   -3.2534    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
    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
    4.6522    1.1171    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
    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
    5.6044   -0.1935    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
    7.2156   -0.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQMQAAADAzB3gQ+hZAQAAKrA7R3QnDSBBAkogA4mDk0bNoIJrqA1dOAtYBmyBkIyUeY2eCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O3S/c1-14-8-10-17(11-9-14)27(24,25)23-13-12-18(21-23)19-15(2)26-22-20(19)16-6-4-3-5-7-16/h3-13H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTHOOTRBEXIZBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
379.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
10  17  8
12  13  8
15  22  8
15  23  8
16  19  8
17  20  8
18  19  8
18  20  8
2  14  8
2  7  8
22  25  8
23  26  8
25  27  8
26  27  8
5  12  8
5  6  8
6  9  8
7  11  8
8  11  8
8  14  8
9  13  8

$$$$