Mrv1909 11291917032D          

  9  8  0  0  0  0            999 V2000
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00506

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
FFEARJCKVFRZRR-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
149.211

> <EXACT_MASS>
149.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.504513637142049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.189326616871282

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00506

> <NAME>
Methionine

$$$$