3551735
  -OEChem-05221308292D

 51 54  0     0  0  0  0  0  0999 V2000
    8.9030   -0.2141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6967    0.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -1.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815   -0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1706    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8134    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955   -0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0880    2.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209    3.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3770   -0.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2525   -0.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    0.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134    3.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167    4.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    3.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3551735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
906

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgQQQAAADAiB2AAywYLAAAKoAyVyVHDCABAhAgAIiBiwZNgIYCLAkbGUIAhgkADIyQcQgEAOCAQCAAACAAAQCAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2-oxoindol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-oxo-3-indolyl)amino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[(2-oxoindol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2-oxidanylideneindol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-ketoindol-3-yl)amino]-N-mesityl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O3S/c1-14-12-15(2)21(16(3)13-14)26-30(28,29)18-10-8-17(9-11-18)24-22-19-6-4-5-7-20(19)25-23(22)27/h4-13,26H,1-3H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DDFSSYMAVTTWFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
419.130363

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.49614

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC=CC4=NC3=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC=CC4=NC3=O)C

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.130363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
11  17  8
12  13  8
12  14  8
15  22  8
15  23  8
16  22  8
17  23  8
19  24  8
19  27  8
24  28  8
27  29  8
28  30  8
29  30  8
8  10  8
8  9  8
9  13  8

$$$$