122198196
  -OEChem-05302104332D

 21 22  0     0  0  0  0  0  0999 V2000
    3.4030   -0.3030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1130    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 10  1  0  0  0  0
  3 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  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 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122198196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8xvLJkICgAzRnRDCCgCAxIiAI2aA+bJgIJuLAkZOEMAhm0BnIyAeQ0IMOIAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indol-6-yl hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid 1H-indol-6-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-indol-6-yl hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
1H-indol-6-yl hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indol-6-yl hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid 1H-indol-6-yl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
QRHHXPIYYXPEMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
213.00957888

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
213.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=C1C=CN2)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=C1C=CN2)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.00957888

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
11  13  8
12  14  8
6  14  8
6  7  8
7  8  8
7  9  8
8  11  8
8  12  8
9  10  8

$$$$
