7018721
  -OEChem-05132416372D

 39 38  0     1  0  0  0  0  0999 V2000
    6.8671   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.1550    0.0000 C   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
    4.7365   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
 10  7  1  6  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
 14  9  1  1  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7018721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1S)-1-(carboxymethylcarbamoyl)propyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(2<I>S</I>)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2S)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1S)-1-(carboxymethylcarbamoyl)propyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCMUOFQHZLPHQP-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3_AA>
-3.9

> <PUBCHEM_EXACT_MASS>
289.12738533

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
289.29

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

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

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.12738533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  7  6
14  9  5

$$$$