6957673
  -OEChem-05092400432D

 50 52  0     1  0  0  0  0  0999 V2000
    4.5981   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 30  1  0  0  0  0
  4 50  1  0  0  0  0
  5 30  2  0  0  0  0
  8  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6957673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADCzBmAQwzoLAAgCIAiXSWACCAAAlIgAIiIGObMgIZjLClbOUcQhk1hHI2YeY2aOeKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(2<I>S</I>)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SPPTWHFVYKCNNK-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
404.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  12  8
10  13  8
12  16  8
13  17  8
15  20  8
15  21  8
16  19  8
17  19  8
18  22  8
18  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
8  6  6

$$$$