8905
 OpenBabel05082101102D

 36 35  0  0  0  0  0  0  0  0999 V2000
    6.5991    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8905

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACALAAgAIAACQCAAAAAAAAAAAAIEIAAAAQBIAAAAQQAAEEACAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
adipic acid;piperazine

>  <PUBCHEM_IUPAC_CAS_NAME>
hexanedioic acid;piperazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexanedioic acid;piperazine

>  <PUBCHEM_IUPAC_NAME>
hexanedioic acid;piperazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanedioic acid;piperazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
adipic acid;piperazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
BVEGEKOBSPXUJS-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
232.142307

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCN1.C(CCC(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCN1.C(CCC(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
98.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.142307

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
