259613
  -OEChem-05302104222D

 29 28  0     1  0  0  0  0  0999 V2000
    6.8671   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  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 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259613

> <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>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-aminoacetyl)amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-1-oxoethyl)amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-aminoacetyl)amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-aminoacetyl)amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-azanylethanoylamino)-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(glycylamino)-3-methyl-valeric acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
KGVHCTWYMPWEGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
188.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
188.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)O)NC(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C(=O)O)NC(=O)CN

> <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>
6  9  3
7  11  3

$$$$
