Mrv1652304032018462D          

 14 13  0  0  0  0            999 V2000
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  4  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062251

> <DATABASE_NAME>
bmdb

> <SMILES>
CSCCC(N)C(O)=NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
JHKXZYLNVJRAAJ-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3S

> <MOLECULAR_WEIGHT>
220.289

> <EXACT_MASS>
220.088163078

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.19256747519072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.114311087357101

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.4146833621230845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4908379906468983

> <JCHEM_PKA_STRONGEST_BASIC>
9.588721479756824

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
55.405100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062251

> <GENERIC_NAME>
Methionyl-Alanine

$$$$