12647
  -OEChem-02210611222D

 17 16  0     1  0  0  0  0  0999 V2000
    2.5369    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
12647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADhKAgACAAGgAACQACQAAAIAAAACAAAAACAgQAAEAIAAAAAABAGAEAAAAAAEAAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-hydroxy-butanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-3.089

> <PUBCHEM_OPENEYE_MF>
C4H9NO3

> <PUBCHEM_OPENEYE_MW>
119.119

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

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

> <PUBCHEM_CACTVS_TPSA>
83.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
155978

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000672151

> <PUBCHEM_SUBSTANCE_SYNONYM>
498-19-1
672-15-1
Butanoic acid, 2-amino-4-hydroxy-, (S)-
Butyric acid, 2-amino-4-hydroxy-, L- (8CI)
EINECS 211-590-6
HOMOSERINE
Homoserine (VAN)
L-Homoserine
NSC 206251

> <PUBCHEM_GENERIC_REGISTRY_NAME>
498-19-1
672-15-1

> <PUBCHEM_XREF_EXT_ID>
000672151

> <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=000672151

> <PUBCHEM_CID_ASSOCIATIONS>
12647  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$