418041
  -OEChem-05302104222D

 27 27  0     1  0  0  0  0  0999 V2000
    4.7770   -1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.2056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -1.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.6205    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 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
418041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAAFgCQAAAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(pyrrolidine-2-carbonylamino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(2-pyrrolidinyl)methyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(pyrrolidine-2-carbonylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(pyrrolidine-2-carbonylamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyrrolidin-2-ylcarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(prolylamino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
FELJDCNGZFDUNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.7

> <PUBCHEM_EXACT_MASS>
186.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
186.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(=O)C1CCCN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)NC(=O)C1CCCN1

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.10044231

> <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>
11  12  3
6  10  3

$$$$
