180496
  -OEChem-05122413252D

 45 46  0     1  0  0  0  0  0999 V2000
    5.7000    0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    3.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    2.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    2.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    2.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    1.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6749    1.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147    3.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1351    3.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1644    2.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663    3.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjhmAYyCIPABACIAiHSGAACAAAgAAAIiIGIAIgKYDKAlTGXIAAglgCYiAcYiYCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo-[(2S)-1-(1-oxo-2-phenylethyl)-2-pyrrolidinyl]methyl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[[(2<I>S</I>)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[(2S)-1-(2-phenylethanoyl)pyrrolidin-2-yl]carbonylamino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2S)-1-(2-phenylacetyl)prolyl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PJNSMUBMSNAEEN-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
318.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
7  11  5

$$$$