101086355
  -OEChem-06282409272D

 59 60  0     1  0  0  0  0  0999 V2000
    5.4641   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 58  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 59  1  0  0  0  0
  6 28  2  0  0  0  0
 10  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
 12  8  1  6  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
 14  9  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 28  1  0  0  0  0
 19 44  1  0  0  0  0
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 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
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 24 30  1  0  0  0  0
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 25 31  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101086355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCjBmAQwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUYAAklgCYiAe8roCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O6/c24-17(13-15-7-3-1-4-8-15)21(29)26-19(14-16-9-5-2-6-10-16)22(30)25-18(23(31)32)11-12-20(27)28/h1-10,17-19H,11-14,24H2,(H,25,30)(H,26,29)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYQWALWYQWBUKN-FHWLQOOXSA-N

> <PUBCHEM_XLOGP3>
-2.5

> <PUBCHEM_EXACT_MASS>
441.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)O)C(=O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.18998559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
17  22  8
17  23  8
20  24  8
20  25  8
22  26  8
23  27  8
24  30  8
25  31  8
26  29  8
27  29  8
30  32  8
31  32  8
10  7  6
12  8  6
14  9  6

$$$$
