140576
  -OEChem-05211308552D

 27 26  0     1  0  0  0  0  0999 V2000
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   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
    5.1350    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  3  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
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    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
    8.5991   -0.3700    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
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    1.2500    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
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    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
    2.5369   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAQQAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoic acid

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

> <PUBCHEM_IUPAC_NAME>
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2-azanylethanoylamino)ethanoylamino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(glycylamino)acetyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
CCQOOWAONKGYKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.3

> <PUBCHEM_EXACT_MASS>
203.090606

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
203.19582

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(=O)CNC(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)NC(=O)CNC(=O)CN

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.090606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  11  3

$$$$