5960
  -OEChem-02210610242D

 16 15  0     1  0  0  0  0  0999 V2000
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAAAAABgGAEAAAAAAEAAAQwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S)-2-aminobutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminosuccinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-3.236

> <PUBCHEM_OPENEYE_MF>
C4H7NO4

> <PUBCHEM_OPENEYE_MW>
133.103

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

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

> <PUBCHEM_CACTVS_TPSA>
100.62

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
148792

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000056848

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2S)-Aspartic acid
(L)-ASPARTIC ACID
(S)-Aminobutanedioic acid
(S)-Aspartic acid
1115-63-5
14007-45-5
17090-93-6
181119-33-5
2001-89-0
2068-80-6
21059-46-1
3792-50-5
39162-75-9
4-04-00-02998 (Beilstein Handbook Reference)
5598-53-8
56-84-8
6899-03-2
AI3-04461
Acide aspartique [INN-French]
Acido aspartico [INN-Spanish]
Acidum asparticum
Acidum asparticum [INN-Latin]
Aminosuccinic acid
Asparagic acid
Asparagic acid (VAN)
Asparaginic acid
Asparaginic acid (VAN)
Asparaginsaeure [German]
Aspartate
Aspartate, L-
Aspartic Acid [USAN:INN]
Aspartic acid
Aspartic acid (VAN)
Aspartic acid, L-
Aspatofort
BRN 1723530
Butanedioic acid, amino-, (S)-
CCRIs 6181
EINECS 200-291-6
FEMA No. 3565
H-Asp-OH
HSDB 1430
L( )-Aminobernsteinsaeure
L-2-Aminobutanedioic acid
L-Aminosuccinic acid
L-Asparagic acid
L-Asparaginic acid
L-Asparaginsaeure
L-Asparaginsyra
L-Aspartic acid
L-Aspartinsaeure
NSC 3973

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1115-63-5
14007-45-5
17090-93-6
181119-33-5
2001-89-0
2068-80-6
21059-46-1
3792-50-5
39162-75-9
5598-53-8
56-84-8
6899-03-2

> <PUBCHEM_XREF_EXT_ID>
000056848

> <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=000056848

> <PUBCHEM_CID_ASSOCIATIONS>
5960  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  5

$$$$