54424730
  -OEChem-04262422062D

 26 25  0     1  0  0  0  0  0999 V2000
    6.0010    0.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
 10  6  1  1  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54424730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2R)-2-amino-2-carboxy-ethyl]sulfanylbutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2R)-2-amino-2-carboxyethyl]thio]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>R</I>)-2-amino-2-carboxyethyl]sulfanylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanylbutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2R)-2-amino-2-carboxy-ethyl]thio]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO4S/c1-2-5(7(11)12)13-3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDHAZHCPBXWWHA-ROLXFIACSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
207.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
207.25

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

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

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  6  5
7  8  3

$$$$