69381017
  -OEChem-05092414252D

 20 18  0     0  0  0  0  0  0999 V2000
    4.2690    1.0600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.7690    1.9260    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2690    1.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2690    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  4   2   1   3   1   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
69381017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiODIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQCCAACAyBkAAwxoBAAhCAQCRCQICCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-amino-2-phosphonato-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-amino-2-phosphonatophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-amino-2-phosphonatophenol

> <PUBCHEM_IUPAC_NAME>
disodium;4-amino-2-phosphonatophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-azanyl-2-phosphonato-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-amino-2-phosphonato-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8NO4P.2Na/c7-4-1-2-5(8)6(3-4)12(9,10)11;;/h1-3,8H,7H2,(H2,9,10,11);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
SHWVDAZJOOCQJB-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
232.98298323

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6NNa2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
233.07

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.98298323

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
9  10  8
9  11  8

$$$$