10258
  -OEChem-05302104162D

 21 22  0     0  0  0  0  0  0999 V2000
    5.9674    1.1885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    1.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737    0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.9840    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  9  1  0  0  0  0
  3 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10258

> <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>
AAADcYByOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8xvLJkICgAzRnRDSCgCAxYiAI2aA/bJgKJuLAkZOEMAhm0BnYyAeQwKAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-indol-3-yl hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid 1H-indol-3-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-indol-3-yl hydrogen sulfate

> <PUBCHEM_IUPAC_NAME>
1H-indol-3-yl hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-indol-3-yl hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid 1H-indol-3-yl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
BXFFHSIDQOFMLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
213.00957888

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
213.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=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>
11  13  8
12  14  8
13  14  8
6  10  8
6  8  8
7  11  8
7  8  8
7  9  8
8  12  8
9  10  8

$$$$
