5951
  -OEChem-04192420482D

 14 13  0     1  0  0  0  0  0999 V2000
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6200    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
  5  4  1  6  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  END
> <PUBCHEM_COMPOUND_CID>
5951

> <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>
(2S)-2-amino-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-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)/t2-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTCFGRXMJLQNBG-REOHCLBHSA-N

> <PUBCHEM_XLOGP3>
-3.1

> <PUBCHEM_EXACT_MASS>
105.042593085

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
105.09

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.042593085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  4  6

$$$$