611
  -OEChem-02210611112D

 19 18  0     1  0  0  0  0  0999 V2000
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7321   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAACAABIEAEAAAAAAEAAmrAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminopentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminopentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-aminopentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminopentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoglutaric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H

> <PUBCHEM_CACTVS_XLOGP>
-3.386

> <PUBCHEM_OPENEYE_MF>
C5H9NO4

> <PUBCHEM_OPENEYE_MW>
147.129

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

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

> <PUBCHEM_CACTVS_TPSA>
100.62

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
148794

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000056860

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Aminopropane-1,3-dicarboxylic acid
10549-13-0
138-15-8
138-16-9
16690-92-9
19238-49-4
19473-49-5
2-Aminopentanedioic acid
2-Aminopentanedioic acid, (S)-
24595-14-0
55695-80-2
56-86-0
6899-05-4
7558-63-6
AI3-18472
Acide glutamique [INN-French]
Acido glutamico [INN-Spanish]
Acidum glutamicum [INN-Latin]
Acidum glutaminicum
Aciglut
CCRIS 7314
D-Glutamiensuur
EINECS 200-293-7
EPA Pesticide Chemical Code 374350
FEMA No. 3285
GLUTAMIC ACID
Glusate
Glutacid
Glutamate, L-
Glutamic Acid [USAN:INN]
Glutamic acid (H-3)
Glutamic acid (VAN)
Glutamic acid, (S)-
Glutamic acid, L-
Glutamicol
Glutamidex
Glutaminic acid
Glutaminic acid (VAN)
Glutaminol
Glutaton
L-2-Aminoglutaric acid
L-Glutamic acid
L-Glutaminic acid
NSC 143503
Pentanedioic acid, 2-amino-, (S)-
alpha-Aminoglutaric acid
alpha-Aminoglutaric acid (VAN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10549-13-0
138-15-8
138-16-9
16690-92-9
19238-49-4
19473-49-5
24595-14-0
55695-80-2
56-86-0
6899-05-4
7558-63-6

> <PUBCHEM_XREF_EXT_ID>
000056860

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000056860

> <PUBCHEM_CID_ASSOCIATIONS>
611  1

> <PUBCHEM_BONDANNOTATIONS>
4  9  3

$$$$