69528418
  -OEChem-05102418262D

 54 56  0     1  0  0  0  0  0999 V2000
    3.5301    9.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   12.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   12.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   13.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    4.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7656    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   11.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   10.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    9.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   11.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   10.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   12.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   11.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   13.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   12.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    9.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    8.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   11.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   12.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   10.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   13.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312   11.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   12.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    8.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   12.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 51  1  0  0  0  0
  5 25  1  0  0  0  0
  5 52  1  0  0  0  0
  6 30  1  0  0  0  0
  6 53  1  0  0  0  0
  7 25  2  0  0  0  0
  8 33  1  0  0  0  0
  8 54  1  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 25  1  0  0  0  0
 11 36  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 22  2  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 28  1  0  0  0  0
 20 38  1  0  0  0  0
 21 29  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 26 31  1  0  0  0  0
 26 42  1  0  0  0  0
 27 32  2  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 31 33  2  0  0  0  0
 31 48  1  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69528418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQCAAADCzhmAYwDoBABgCIAqDSCAACCAAkIAAIiIGGCMgOJzaGtRuAcWAl8BUIuYeY7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(4-hydroxyphenyl)propionic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.C9H11NO3/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-7,16-18H;1-4,8,11H,5,10H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
MEHRFHRYVOJEAS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
451.12671663

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
451.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.12671663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  15  8
1  19  8
12  20  8
12  21  8
13  15  8
13  16  8
13  18  8
14  16  8
14  19  8
15  22  8
17  26  8
17  27  8
18  23  8
20  28  8
21  29  8
22  24  8
23  24  8
26  31  8
27  32  8
28  30  8
29  30  8
31  33  8
32  33  8
11  9  3

$$$$