62998911
  -OEChem-04232418332D

 35 37  0     0  0  0  0  0  0999 V2000
    4.5981    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.7447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.5600    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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62998911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
463

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQQAAADAiBXgAywbJIEAqkAyRiRHDD8LBhCjhImDwwZJgIIKLgkZGEIAxgkADoyAcQgAAOAACAACAEAQAAAQAAQAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O2S2/c1-10-5-3-4-6-15(10)21(18,19)17-12-7-8-13-14(9-12)20-11(2)16-13/h3-9,17H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WSPMGOYWHJINGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
318.04967004

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)N=C(S3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)N=C(S3)C

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.04967004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
10  12  8
12  15  8
13  15  8
14  18  8
16  19  8
18  19  8
2  10  8
2  20  8
6  12  8
6  20  8
7  14  8
7  9  8
8  11  8
8  13  8
9  16  8

$$$$