11218768
  -OEChem-05302104292D

 33 33  0     1  0  0  0  0  0999 V2000
    7.7331   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    1.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    1.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3671    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6271    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8644    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
    7.7731    0.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599    1.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11218768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACANAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAC8FwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2S)-2-amino-4-carboxy-butanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[(2S)-2-amino-4-carboxy-1-oxobutyl]-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>S</I>)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2S)-2-amino-4-carboxy-butanoyl]proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YBTCBQBIJKGSJP-BQBZGAKWSA-N

> <PUBCHEM_XLOGP3>
-3.6

> <PUBCHEM_EXACT_MASS>
244.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
244.24

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  7  5
8  14  5

$$$$
