5950
  -OEChem-02210610182D

 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
    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
    3.4030   -1.2500    0.0000 C   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  6  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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAIEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/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>
148776

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000056417

> <PUBCHEM_SUBSTANCE_SYNONYM>
(L)-Alanine
(S)-2-Aminopropanoic acid
(S)-2-Aminopropionsaeure
(S)-Alanine
(S)-alpha-Aminopropionsaeure
115967-49-2
170805-71-7
2-Aminopropanoic acid, L-
2-Aminopropionic acid
56-41-7
6898-94-8
ALANINE, L-
Alanina [DCIT,Spanish]
Alanine
Alanine (VAN)
Alanine [USAN:INN]
Alaninum [Latin]
EINECS 200-273-8
HSDB 1801
L-(+)-Alanine
L-2-Aminopropanoic acid
L-2-Aminopropionic acid
L-2-Aminopropionsaeure
L-Alanine
L-S-Aminopropionic acid
L-alpha-Aminopropionic acid
NSC 206315
Propanoic acid, 2-amino-, (S)-
alpha-Aminopropionic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
115967-49-2
170805-71-7
56-41-7
6898-94-8

> <PUBCHEM_XREF_EXT_ID>
000056417

> <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=000056417

> <PUBCHEM_CID_ASSOCIATIONS>
5950  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$