10851763
  -OEChem-05092407222D

 33 35  0     0  0  0  0  0  0999 V2000
    3.0000   -2.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    3.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150    2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    0.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518    1.1997    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  8  1  0  0  0  0
  1 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  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
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10851763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAQIAAAADAiBWwCz0YYIAAqiAiZiZHDCBCMhCpAdiDggZJiIIKLgmZGEIAhggALIyCcQgAAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methylsulfonylphenyl)-5-phenyl-tetrazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methylsulfonylphenyl)-5-phenyltetrazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methylsulfonylphenyl)-5-phenyltetrazole

> <PUBCHEM_IUPAC_NAME>
1-(4-methylsulfonylphenyl)-5-phenyltetrazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methylsulfonylphenyl)-5-phenyl-1,2,3,4-tetrazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-mesylphenyl)-5-phenyl-tetrazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N4O2S/c1-21(19,20)13-9-7-12(8-10-13)18-14(15-16-17-18)11-5-3-2-4-6-11/h2-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVZOVHDNUPFYLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
300.06809681

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
300.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.06809681

> <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  12  8
11  13  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  14  8
4  5  8
5  7  8
6  14  8
6  7  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$