6180
  -OEChem-05072413202D

 25 24  0     1  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACABAgACAEQAAEFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-4-methylsulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-4-(methylthio)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetamido-4-methylsulfanylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-4-methylsulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-4-methylsulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-4-(methylthio)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
XUYPXLNMDZIRQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
191.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCSC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CCSC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6  7  3

$$$$