Mrv1909 02282022462D          

 12 11  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5 12  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04464

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
PYUSHNKNPOHWEZ-YFKPBYRVSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991540443086382

> <JCHEM_AVERAGE_POLARIZABILITY>
17.26514366027226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.1571350413333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.896452545211904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.92771597559532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4392999868293233

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
42.539300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04464

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Formylmethionine

> <SYNONYMS>
(2S)-2-(formylamino)-4-(methylthio)butanoic acid; Formyl-methionine; L-N-Formylmethionine; N-formyl-L-methionine

$$$$