71080
  -OEChem-02210610192D

 13 12  0     1  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
71080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAIEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2R)-2-aminopropanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-2.912

> <PUBCHEM_OPENEYE_MF>
C3H7NO2

> <PUBCHEM_OPENEYE_MW>
89.0932

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3433

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00133

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.3.3
Is a reactant or product of enzyme EC 1.4.3.19
Is a reactant or product of enzyme EC 2.1.2.7
Is a reactant or product of enzyme EC 2.3.2.14
Is a reactant or product of enzyme EC 2.6.1.21
Is a reactant or product of enzyme EC 2.6.1.41
Is a reactant or product of enzyme EC 2.6.1.54
Is a reactant or product of enzyme EC 3.4.17.8
Is a reactant or product of enzyme EC 5.1.1.1
Is a reactant or product of enzyme EC 6.1.1.13
Is a reactant or product of enzyme EC 6.3.2.4
Is a reactant or product of enzyme EC 6.3.2.16

> <PUBCHEM_SUBSTANCE_SYNONYM>
338-69-2
C00133
D-2-Aminopropionic acid
D-Alanine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
338-69-2

> <PUBCHEM_XREF_EXT_ID>
C00133

> <PUBCHEM_GENBANK_PROTEIN_ID>
1127164
1127165
1311190
1633194
1633195
1633196
1633197
1633198
1633199
1633200
1633201
1942280
1942281
1942328
1942329
1943527
2392241
2392242
2392243
2392244
2392245
2392246
2392247
2392248
2392255
2392256
2392257
2392258
2392259
2392260
2392261
2392262
2624595
2624596
2981895
2981896
3212748
3212749
3212821
3212822
3319059
3319060
3319081
3319082
3891941
3891942
4139594
4139595
4558012
4558013
8569477
8569478
11513459
11513463
11513721
11513722
11514353
11514354
20149793
21465981
21465982
21465983
21465984
28373266
28373267
28373268
28373269
37926920
37926921
48425898
48425899
49258690
55670437
55670438
55670439
55670440
55670441
60594046
60594047
60594048
60594049
61679831
61679832
61679833
61679834

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00133

> <PUBCHEM_CID_ASSOCIATIONS>
71080  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  5

$$$$