67117849
  -OEChem-05112414302D

 52 53  0     1  0  0  0  0  0999 V2000
    9.1360    6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.2150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4040    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    5.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    4.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 47  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  1  0  0  0  0
  3 50  1  0  0  0  0
  4 23  1  0  0  0  0
  4 51  1  0  0  0  0
  5 29  1  0  0  0  0
  5 52  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67117849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJzKCkROAcAAl0BUImAeY6LSOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-phenyl-propanoic acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-phenylpropanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-phenylpropanoic acid;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
2-amino-3-phenylpropanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-phenyl-propanoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-phenyl-propionic acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C9H11NO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-9,15-17H;1-5,8H,6,10H2,(H,11,12)/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
AXWINVGCBGOPBO-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
393.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
11  14  8
13  15  8
14  15  8
16  20  8
16  21  8
17  24  8
17  25  8
20  23  8
21  22  8
22  26  8
23  26  8
24  27  8
25  28  8
27  29  8
28  29  8
8  6  3
9  10  8
9  11  8

$$$$