152322
  -OEChem-05302104212D

 34 35  0     1  0  0  0  0  0999 V2000
    6.1808   -0.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    2.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8147    2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0748    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    1.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    3.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    3.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    2.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    1.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    0.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    2.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -2.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.3336    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 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13  5  1  6  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjBlgQtmBfJkgCoARX3fAAAgC2xEqABUYG4cAiCaBJA2SGUQAAMlgLQQCCcEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>S</I>)-2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNCFUHAPNTYMJB-IUCAKERBSA-N

> <PUBCHEM_XLOGP3>
-2.9

> <PUBCHEM_EXACT_MASS>
252.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
252.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)C(CC2=CN=CN2)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
16  17  8
13  5  6
6  16  8
6  18  8
7  17  8
7  18  8
8  14  5

$$$$
