469
  -OEChem-02040815592D

 22 21  0     1  0  0  0  0  0999 V2000
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7321   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  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
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYWQEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminohexanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminohexanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-aminohexanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminohexanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoadipic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H

> <PUBCHEM_CACTVS_XLOGP>
-3

> <PUBCHEM_EXACT_MASS>
161.068808

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
161.15584

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.068808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
7989453

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
CambridgeSoft Corporation

> <PUBCHEM_EXT_DATASOURCE_REGID>
428

> <PUBCHEM_SUBSTANCE_COMMENT>
Traditional Chinese Medicine Database Collection from Nice Data and CambridgeSoft

> <PUBCHEM_SUBSTANCE_SYNONYM>
alpha-Aminoadipic acid

> <PUBCHEM_XREF_EXT_ID>
428

> <PUBCHEM_EXT_DATASOURCE_URL>
http://tcm.cambridgesoft.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://tcm.cambridgesoft.com/tcm/default.asp?formgroup=basenp_form_group&dbname=TCM&formmode_override=edit&dataaction=query_string&field_type=INTEGER&full_field_name=Compound.CompoundID&field_value=428

> <PUBCHEM_CID_ASSOCIATIONS>
469  1

> <PUBCHEM_BONDANNOTATIONS>
8  5  3

$$$$