57345687
  -OEChem-04192412442D

 40 42  0     0  0  0  0  0  0999 V2000
    3.0000    2.1144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -2.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032   -2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543   -2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -3.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -2.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   -2.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8171   -2.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712   -1.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276   -0.3881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147   -0.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.4244    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  9  1  0  0  0  0
  1 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57345687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAQYQAAADAiBWwQz0YcIAAKiAiZiZHDCBDMhAoAdiDgoZJiIIKLAmZGEIAhggALIyCcQgAAOCAQAAAAAAAAQCAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-[4-(dimethylamino)phenyl]-1-tetrazolyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-[4-(dimethylamino)phenyl]-1,2,3,4-tetrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N6O2S/c1-20(2)12-5-3-11(4-6-12)15-17-18-19-21(15)13-7-9-14(10-8-13)24(16,22)23/h3-10H,1-2H3,(H2,16,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PEAUGDFUKONOLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
344.10554495

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C2=NN=NN2C3=CC=C(C=C3)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.10554495

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
10  16  8
11  17  8
11  18  8
13  19  8
13  20  8
14  21  8
14  22  8
15  19  8
16  20  8
17  21  8
18  22  8
4  12  8
4  7  8
6  12  8
6  8  8
7  8  8

$$$$