25237437
  -OEChem-04262413192D

 41 42  0     0  0  0  0  0  0999 V2000
    3.7320   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAQYQAAADAjBWgQ+gZIKEAKgAzBnRHDCgDAxAiAI2DA4ZJgIIOLAkZGEIAhggADIyAcQgEAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-trimethyl-N-[(E)-1-(4-pyridyl)ethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trimethyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-trimethyl-<I>N</I>-[(<I>E</I>)-1-pyridin-4-ylethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2,4,6-trimethyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trimethyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,6-trimethyl-N-[(E)-1-(4-pyridyl)ethylideneamino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O2S/c1-11-9-12(2)16(13(3)10-11)22(20,21)19-18-14(4)15-5-7-17-8-6-15/h5-10,19H,1-4H3/b18-14+

> <PUBCHEM_IUPAC_INCHIKEY>
HWDFSDKXGHRLJZ-NBVRZTHBSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
317.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C)S(=O)(=O)N/N=C(\C)/C2=CC=NC=C2)C

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.11979803

> <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>
1

> <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
17  19  8
17  20  8
19  21  8
20  22  8
6  21  8
6  22  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$