277551
  -OEChem-05211304312D

 33 34  0     0  0  0  0  0  0999 V2000
    3.0000   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.0600    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  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  3  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
277551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQYQAAADADBWAQyAYACAAKgAjBjAHBCABAgAAAIiBggAJgIIKKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(benzylideneamino)-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-[(phenylmethylene)amino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(benzylideneamino)-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-[(phenylmethylidene)amino]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(benzalamino)-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O2S/c1-12-7-9-14(10-8-12)19(17,18)16-15-11-13-5-3-2-4-6-13/h2-11,16H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FZFLTDNAHASQQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
274.077599

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
274.33816

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.077599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  14  1
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$