7020641
  -OEChem-05302104282D

 37 38  0     1  0  0  0  0  0999 V2000
    2.8660    1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    3.8209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0084    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7026    2.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6808    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    1.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    2.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132    0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    1.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
 10  5  1  1  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAQwCINAAACIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUIAAklgCYiAeYmYKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-[(2S)-2-ammonio-1-oxo-3-phenylpropyl]-2-pyrrolidinecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-[(2<I>S</I>)-2-azaniumyl-3-phenylpropanoyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2S)-1-[(2S)-2-azaniumyl-3-phenylpropanoyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-[(2S)-2-ammonio-3-phenyl-propanoyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WEQJQNWXCSUVMA-RYUDHWBXSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
262.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)[NH3+])C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)[NH3+])C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
10  5  5
6  13  6

$$$$
