119607
  -OEChem-05082405382D

 36 38  0     0  0  0  0  0  0999 V2000
    5.6622   -2.1144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    3.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    1.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -3.4244    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  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQUQAAADAyB3gAyhZAQAAKpA6RyQnDCABAkIAAomDkkTNoIJrqAlZOAMYBmwBkIyUeYyOCOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
LNPDTQAFDNKSHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
314.07251349

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.07251349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  15  8
11  16  8
12  15  8
13  16  8
14  18  8
14  19  8
18  20  8
19  21  8
2  10  8
2  5  8
20  22  8
21  22  8
5  9  8
7  10  8
7  9  8
8  12  8
8  13  8

$$$$