61152160
  -OEChem-05302104322D

 35 35  0     1  0  0  0  0  0999 V2000
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  8  7  1  6  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61152160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoLAAgCIAiHSGAACAAAgIAAIiIGOCIgKJjKClTOEcAAk1hGYmAe87oCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-(4-hydroxyphenyl)-1-oxoethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-(4-hydroxyphenyl)ethanoylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYRKYXZJUIBBJX-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
281.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
281.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=O)NC(CCC(=O)O)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(=O)N[C@@H](CCC(=O)O)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.08993720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  7  6

$$$$
