69381018
  -OEChem-04262409492D

 20 20  0     0  0  0  0  0  0999 V2000
    4.2690    1.1550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    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  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69381018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHggQCCAACAyBkAAwxoBAAhCAQCRCQICCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-amino-2-hydroxy-phenyl)phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5-amino-2-hydroxyphenyl)phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5-amino-2-hydroxyphenyl)phosphonic acid

> <PUBCHEM_IUPAC_NAME>
(5-amino-2-hydroxyphenyl)phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-azanyl-2-oxidanyl-phenyl)phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-amino-2-hydroxy-phenyl)phosphonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
JYAUGOQIWSNTGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
189.01909473

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8NO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
189.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1N)P(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1N)P(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.01909473

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$