8795
  -OEChem-05122421372D

 24 24  0     0  0  0  0  0  0999 V2000
    3.4030    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
68.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAAQAAAAAADBAAQAAAPAAAAAAAAAAAAAAAAAAAAAAIAIAAAAQAAAAAAQAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-piperazin-1-ylethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-piperazinyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-piperazin-1-ylethanamine

> <PUBCHEM_IUPAC_NAME>
2-piperazin-1-ylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-piperazin-1-ylethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-piperazinoethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
IMUDHTPIFIBORV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
129.126597491

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15N3

> <PUBCHEM_MOLECULAR_WEIGHT>
129.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)CCN

> <PUBCHEM_CACTVS_TPSA>
41.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.126597491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$