6267
  -OEChem-02210610232D

 17 16  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 N   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
    2.5369    1.0250    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
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACQACQAQAIAAAAGAAAAACAgQAAAAIAAADAABgEAEAAAAAAEAAAJwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-carbamoyl-propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-aminocarbonyl-propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2

> <PUBCHEM_CACTVS_XLOGP>
-3.952

> <PUBCHEM_OPENEYE_MF>
C4H8N2O3

> <PUBCHEM_OPENEYE_MW>
132.118

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

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

> <PUBCHEM_CACTVS_TPSA>
106.41

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
3452

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00152

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.2.7
Is a reactant or product of enzyme EC 2.6.1.14
Is a reactant or product of enzyme EC 3.2.2.11
Is a reactant or product of enzyme EC 3.5.1.1
Is a reactant or product of enzyme EC 3.5.1.38
Is a reactant or product of enzyme EC 4.2.1.65
Is a reactant or product of enzyme EC 6.1.1.22
Is a reactant or product of enzyme EC 6.3.1.1
Is a reactant or product of enzyme EC 6.3.1.4
Is a reactant or product of enzyme EC 6.3.5.4

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Aminosuccinamic acid
70-47-3
C00152
L-Asparagine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
70-47-3

> <PUBCHEM_XREF_EXT_ID>
C00152

> <PUBCHEM_GENBANK_PROTEIN_ID>
443453
443455
443457
443459
809177
809338
809339
809340
809341
1431813
1431814
1431815
1431816
2098424
2098425
2392782
2392783
2392784
2392785
2392795
2392796
4139528
4139529
4139530
4139531
4139532
4139533
4139534
4139535
6730195
6730196
6730197
6730198
6980432
6980433
6980434
6980435
12084598
12084599
12084600
12084601
13399487
13399488
15825842
15825843
15825844
15825845
15825846
15825847
15825848
15825849
15825850
15825851
15825852
15825853
18158634
18158635
18158636
18158637
18158638
18158639
18158640
18158641
27574263
27574264
27574265
27574266
29726728
29726729
34809562
34809563
34809572
34809573
34809580
34809581
34809582
34809583
34809584
34809585
34809586
34809587
34809588
34809589
34809603
34809604
34809605
34809606
51247533
51247534
51247535
51247536
61680219
61680220
62738243
62738244

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00152

> <PUBCHEM_CID_ASSOCIATIONS>
6267  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  5

$$$$