7015683
  -OEChem-05302104282D

 35 34  0     1  0  0  0  0  0999 V2000
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  9  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
 15  7  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7015683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(1<I>S</I>)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQAKHZVPOOGUCK-XPUUQOCRSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
246.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

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

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

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9  6  5
15  7  6

$$$$
