57452788
  -OEChem-05082423322D

 16 16  0     0  0  0  0  0  0999 V2000
    3.7320    2.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57452788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
81.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQSAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(sulfanylamino)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(mercaptoamino)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(sulfanylamino)phenol

> <PUBCHEM_IUPAC_NAME>
4-(sulfanylamino)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(sulfanylamino)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(mercaptoamino)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NOS/c8-6-3-1-5(7-9)2-4-6/h1-4,7-9H

> <PUBCHEM_IUPAC_INCHIKEY>
NQJIMTKCTSLFAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
141.02483502

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
141.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NS)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NS)O

> <PUBCHEM_CACTVS_TPSA>
33.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.02483502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$