6351946
  -OEChem-05302104272D

 37 38  0     1  0  0  0  0  0999 V2000
    5.4641    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4071    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
 11  5  1  6  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 20  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6351946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCILAAgCIAiHSGAACAAAgAAAIiIGIAIgKYDKAkTGUYAAklgCYiAeYyaCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-phenyl-2-[[(2<I>S</I>)-pyrrolidine-2-carbonyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-phenyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-phenyl-2-[[(2S)-prolyl]amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWIANZLCJVYEFX-RYUDHWBXSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
262.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
11  5  6
6  10  5

$$$$
