5484352
  -OEChem-01300816182D

 23 22  0     1  0  0  0  0  0999 V2000
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  6  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  7  5  1  1  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5484352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAUQAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(alanylamino)propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1/f/h8,10H

> <PUBCHEM_CACTVS_XLOGP>
-3.1

> <PUBCHEM_EXACT_MASS>
160.084792

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
160.17108

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

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

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.084792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
24891459

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
A9502_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
A9502_SIGMA
Ala-Ala
L-Alanyl-L-alanine

> <PUBCHEM_XREF_EXT_ID>
A9502_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/A9502?cm_mmc=PubChem-_-public%20database-_-products-_-products

> <PUBCHEM_CID_ASSOCIATIONS>
5484352  1

> <PUBCHEM_BONDANNOTATIONS>
6  4  6
7  5  5

$$$$