24417
  -OEChem-05302104172D

 17 16  0     1  0  0  0  0  0999 V2000
    2.5369   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  5  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACAAAgAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-methylsulfanyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-(methylthio)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-methylsulfanylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-methylsulfanylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-methylsulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-(methylthio)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDIDJDIHTAOVLG-VKHMYHEASA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
135.03539970

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
135.19

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

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

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.03539970

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  4  6

$$$$
