232754
  -OEChem-05241300272D

 34 35  0     0  0  0  0  0  0999 V2000
    3.4030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 22  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
232754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAAwzoBAAgCIAiTSSACCAAAkIgAAiAEHbMgKJjKSlJOAcQBk0BEI2Ye87PTOqAABQAAQEABQAAKAACAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-(4-amino-2-carboxy-5-hydroxy-phenyl)-4-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-(4-amino-2-carboxy-5-hydroxyphenyl)-4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
5-amino-2-(4-amino-2-carboxy-5-hydroxyphenyl)-4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-(4-azanyl-2-carboxy-5-oxidanyl-phenyl)-4-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-(4-amino-2-carboxy-5-hydroxy-phenyl)-4-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O6/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4,17-18H,15-16H2,(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WOHMDLCTSDBBPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
304.069536

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
304.25488

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=CC(=C1O)N)C(=O)O)C2=CC(=C(C=C2C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=CC(=C1O)N)C(=O)O)C2=CC(=C(C=C2C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.069536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
120

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  16  8
12  15  8
13  18  8
14  17  8
15  20  8
16  19  8
17  19  8
18  20  8
9  11  8
9  14  8

$$$$