450562
  -OEChem-05221305012D

 14 13  0     1  0  0  0  0  0999 V2000
    6.0010    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C  -1  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  ISO  1   6  11
M  END
> <PUBCHEM_COMPOUND_CID>
450562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAACEAQAAAAAQAABMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-hydroxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/i1-1

> <PUBCHEM_IUPAC_INCHIKEY>
MTCFGRXMJLQNBG-BJUDXGSMSA-N

> <PUBCHEM_XLOGP3>
-3.1

> <PUBCHEM_EXACT_MASS>
104.054027

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
104.093314

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[11CH2](C(C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.054027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  4  3

$$$$