558343
  -OEChem-06282409282D

 35 34  0     1  0  0  0  0  0999 V2000
    6.0010   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
558343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAAC8NwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-amino-4-carboxy-butanoyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-amino-4-carboxy-1-oxobutyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-amino-4-carboxy-butanoyl)amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
OWQDWQKWSLFFFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.3

> <PUBCHEM_EXACT_MASS>
276.09575085

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
276.24

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09575085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  11  3
14  9  3

$$$$
