68146081
  -OEChem-04182414512D

 21 20  0     0  0  0  0  0  0999 V2000
    6.2089    2.5600    0.0000 P   0  3  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
    7.0749    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.5600    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
    0.5369    2.8100    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
    1.4030    1.3100    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
    2.2690    1.8100    0.0000 C   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    3.1200    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
    2.8059    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
    7.6118    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
68146081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCCAACAyBkAAwxoBAAhCAQCRCQICCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol;dihydroxy(oxo)phosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol;dihydroxy(oxo)phosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-aminophenol;dihydroxy(oxo)phosphanium

> <PUBCHEM_IUPAC_NAME>
4-aminophenol;dihydroxy(oxo)phosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;bis(oxidanyl)-oxidanylidene-phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol;dihydroxy(keto)phosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO.HO3P/c7-5-1-3-6(8)4-2-5;1-4(2)3/h1-4,8H,7H2;(H-,1,2,3)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
DTOIRFYMNHTSFX-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
190.02691977

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO4P+

> <PUBCHEM_MOLECULAR_WEIGHT>
190.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)O.O[P+](=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)O.O[P+](=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.02691977

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10  11  8
10  12  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$