23724570
  -OEChem-04262403502D

 32 31  0     1  0  0  0  0  0999 V2000
    6.3301   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
 10  7  1  6  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgAAEQAAEFgCAAAC8FwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-(3-carboxypropylamino)-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-oxidanylidene-5-[(4-oxidanyl-4-oxidanylidene-butyl)amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-(3-carboxypropylamino)-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKYPKZSGLSOGLL-LURJTMIESA-N

> <PUBCHEM_XLOGP3>
-4.1

> <PUBCHEM_EXACT_MASS>
232.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

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

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

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  7  6

$$$$