Mrv1718012151818152D          

 12 11  0  0  0  0            999 V2000
   -1.7861   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01646

> <DATABASE_NAME>
drugbank

> <SMILES>
CSCC[C@H](NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
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)/t6-/m0/s1

> <INCHI_KEY>
XUYPXLNMDZIRQH-LURJTMIESA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.248

> <EXACT_MASS>
191.061613977

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.58790613258714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.10843633333333366

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.746095038895113

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023631801576091

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8012827795191955

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmethionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01646

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylmethionine

> <SYNONYMS>
(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid; Acetyl-L-methionine; Acetylmethionine; AcMet; L-(N-Acetyl)methionine; Methionamine; Methionin; N-Ac-Met; N-acetyl-L-methionine; Nα-acetyl-L-methionine; Thiomedon

> <INTERNATIONAL_BRANDS>
Follicusan

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