2745583
  -OEChem-05132407202D

 44 47  0     0  0  0  0  0  0999 V2000
    5.5691    4.9333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781    0.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    2.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    2.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -1.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9720    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 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>
2745583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgYMQAAADA7B3iQ+hZAQAAKrA7R3QnDSBBAkpwA4mDk0btoIJrqB19OAtYBmyBkIyUeY2eCOFAAAAAAAAAAoAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-5-methyl-4-[2-(p-tolylsulfonyl)pyrazol-3-yl]isoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-5-methyl-4-[2-(4-methylphenyl)sulfonyl-3-pyrazolyl]isoxazole

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-5-methyl-4-(2-tosylpyrazol-3-yl)isoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16ClN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-18(11-12-22-24)19-14(2)27-23-20(19)15-5-7-16(21)8-6-15/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WFFKVDICECGSHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
413.0600902

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

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

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

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.0600902

> <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  12  8
10  13  8
11  17  8
11  18  8
14  16  8
15  23  8
15  24  8
17  21  8
18  22  8
20  21  8
20  22  8
23  26  8
24  27  8
26  28  8
27  28  8
3  13  8
3  8  8
6  7  8
6  9  8
7  16  8
8  12  8
9  14  8

$$$$