2989810
  -OEChem-05241317552D

 34 35  0     1  0  0  0  0  0999 V2000
    4.2690    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    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
  2 34  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2989810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIPAAgCIAiHSGACCAAAgAAAIiIGIBIgIYDqAkTGUYAhmlgCIiAc3gAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-benzyl-3-oxo-piperazin-2-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-oxo-1-(phenylmethyl)-2-piperazinyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-benzyl-3-oxopiperazin-2-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-oxidanylidene-1-(phenylmethyl)piperazin-2-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-benzyl-3-keto-piperazin-2-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O3/c16-12(17)8-11-13(18)14-6-7-15(11)9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,18)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
LLZQBDMIRUNSAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
248.116092

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.27774

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(C(=O)N1)CC(=O)O)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C(C(=O)N1)CC(=O)O)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.116092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
6  10  3

$$$$