779
  -OEChem-05122413502D

 17 16  0     1  0  0  0  0  0999 V2000
    2.5369   -1.8450    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
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  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
    2.5369   -0.8450    0.0000 C   0  0  0  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    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
    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    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
    2.0000   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBAAAAAAQAAGEAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4-hydroxy-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-4-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4-hydroxybutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-oxidanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4-hydroxy-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
UKAUYVFTDYCKQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.4

> <PUBCHEM_EXACT_MASS>
119.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
119.12

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  4  3

$$$$