74426
  -OEChem-05302104192D

 17 17  0     0  0  0  0  0  0999 V2000
    3.7320    1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAICAACBCADACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid phenyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
phenyl hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid phenyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
CTYRPMDGLDAWRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
173.99867984

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
174.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.99867984

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
