207112
  -OEChem-06292411292D

 28 28  0     0  0  0  0  0  0999 V2000
    2.8660   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
207112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAAAADhgAYCCAPABAAIAACQCAAAAAAAAAAAAICIAAACQAAAACATAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-piperazin-1-ylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-piperazinyl)acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-piperazin-1-ylacetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-piperazin-1-ylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-piperazin-1-ylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-piperazinoacetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MTFCXMJOGMHYAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
172.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CN1CCNCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN1CCNCC1

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
