57395676
  -OEChem-05092422302D

 32 34  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
    2.1910   -2.4734    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
    3.0000    3.1144    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   -0.8856    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
    3.8090   -2.4734    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
    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
    4.7601   -2.1644    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
    4.9680   -1.1862    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
    5.9190   -0.8772    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
    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
    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
    5.3743   -3.4399    0.0000 H   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
    6.9150   -2.9393    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
    7.2518   -1.3547    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57395676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAQYQAAADAiBWwAx0YYIAAKiAiZiZHDCBDMhAoAdiDggZJiIIKLAmZGEIAhggALIyCcQgAAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(5-phenyltetrazol-1-yl)benzenesulfonamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5-phenyltetrazol-1-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-(5-phenyltetrazol-1-yl)benzenesulfonamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5-phenyltetrazol-1-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N5O2S/c14-21(19,20)12-8-6-11(7-9-12)18-13(15-16-17-18)10-4-2-1-3-5-10/h1-9H,(H2,14,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
JVHTWWFLERCBKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
301.06334578

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
301.33

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.06334578

> <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  14  8
10  15  8
12  14  8
13  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  11  8
4  5  8
5  8  8
6  11  8
6  8  8
9  12  8
9  13  8

$$$$