865
  -OEChem-01300816242D

 27 26  0     1  0  0  0  0  0999 V2000
    6.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-diaminoheptanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-diaminoheptanedioic acid

> <PUBCHEM_IUPAC_NAME>
2,6-diaminoheptanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-diaminoheptanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-diaminopimelic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H

> <PUBCHEM_CACTVS_XLOGP>
-5.6

> <PUBCHEM_EXACT_MASS>
190.095357

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19706

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(C(=O)O)N)CC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.095357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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_SUBSTANCE_ID>
46506904

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DrugBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
DB03590

> <PUBCHEM_SUBSTANCE_COMMENT>
Small Molecule; Experimental

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2S,6R)-2,6-diaminoheptanedioic acid
2,6-Diaminopimelic Acid
DB03590

> <PUBCHEM_XREF_EXT_ID>
DB03590

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.drugbank.ca/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.drugbank.ca/cgi-bin/getCard.cgi?CARD=DB03590.txt

> <PUBCHEM_CID_ASSOCIATIONS>
865  1

> <PUBCHEM_BONDANNOTATIONS>
10  5  3
11  6  3

$$$$