342532
  -OEChem-05302104222D

 29 28  0     1  0  0  0  0  0999 V2000
    5.4641    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    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
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
342532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUAAAAFgCQAAAYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-amino-3-methyl-pentanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-3-methyl-1-oxopentyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-amino-3-methylpentanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-amino-3-methylpentanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-azanyl-3-methyl-pentanoyl)amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-3-methyl-pentanoyl)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
UCGDDTHMMVWVMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
188.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
188.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C(=O)NCC(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7  4  3
6  9  3

$$$$
