79101
  -OEChem-03030912032D

 24 24  0     1  0  0  0  0  0999 V2000
    5.9062    1.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    1.2234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    1.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  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
 10 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
79101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACANAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEBgCQAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-amino-1-oxoethyl)-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-azanylethanoyl)pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-glycylproline

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)

> <PUBCHEM_NIST_INCHIKEY>
KZNQNBZMBZJQJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.1

> <PUBCHEM_EXACT_MASS>
172.084792

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
172.18178

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CN)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C(=O)CN)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.084792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
10533414

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
907609342

> <PUBCHEM_SUBSTANCE_SYNONYM>
Glycyl-L-proline
L-Proline, 1-glycyl-

> <PUBCHEM_XREF_EXT_ID>
907609342

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C7H12N2O3/c8-4-6%2810%299-3-1-2-5%289%297%2811%2912/h5H%2C1-4%2C8H2%2C%28H%2C11%2C12%29%0A

> <PUBCHEM_CID_ASSOCIATIONS>
79101  1

> <PUBCHEM_BONDANNOTATIONS>
6  11  3

$$$$