24196517
  -OEChem-04202403392D

 17 16  0     0  0  0  0  0  0999 V2000
    4.8059    2.0600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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>
24196517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-aminophenol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
4-aminophenol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO.BrH/c7-5-1-3-6(8)4-2-5;/h1-4,8H,7H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
DVZYRVOOKFQAOS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
188.97893

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8BrNO

> <PUBCHEM_MOLECULAR_WEIGHT>
190.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)O.Br

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.97893

> <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>
2

> <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

$$$$