439406
  -OEChem-02210611222D

 28 27  0     1  0  0  0  0  0999 V2000
    3.7321   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  6  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4csAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADhKAgACAAGgAAGQACQAAAIAAAACAAAAACAgQAAAAIAAAAAABAGAEACAAAAEAAAQwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3S)-3-amino-3-carboxy-propoxy]-4-oxo-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1/f/h10,13H

> <PUBCHEM_CACTVS_XLOGP>
-2.96

> <PUBCHEM_OPENEYE_MF>
C8H13NO6

> <PUBCHEM_OPENEYE_MW>
219.192

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(COC(=O)CCC(=O)O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(COC(=O)CCC(=O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
126.92

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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_SUBSTANCE_ID>
4349

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01118

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.1.46
Is a reactant or product of enzyme EC 2.5.1.48

> <PUBCHEM_SUBSTANCE_SYNONYM>
1492-23-5
C01118
O-Succinyl-L-homoserine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1492-23-5

> <PUBCHEM_XREF_EXT_ID>
C01118

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01118

> <PUBCHEM_CID_ASSOCIATIONS>
439406  1

> <PUBCHEM_BONDANNOTATIONS>
9  13  6

$$$$