188803
  -OEChem-05302104212D

 37 36  0     1  0  0  0  0  0999 V2000
    4.5981    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
 11  9  1  1  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 13 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
188803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBoAgCAUQAAGFgCQAACvJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-acetamido-3-carboxy-1-oxopropyl]amino]pentanedioic acid

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]pentanedioic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OPVPGKGADVGKTG-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
304.09066547

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
304.25

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

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

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.09066547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  10  6
11  9  5

$$$$
