Mrv0541 02241203542D          

 12 11  0  0  0  0            999 V2000
   12.8365  -13.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615  -13.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0740  -13.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0740  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -11.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1365  -11.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490  -10.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3740  -10.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1365  -10.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5490   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -10.2147    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012286

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)=CCSCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)

> <INCHI_KEY>
ULHWZNASVJIOEM-UHFFFAOYSA-N

> <FORMULA>
C8H15NO2S

> <MOLECULAR_WEIGHT>
189.275

> <EXACT_MASS>
189.082349419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.168924830996062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.1463950976933306

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.664139293863836

> <JCHEM_PKA_STRONGEST_BASIC>
9.137263113678289

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
52.042

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(3-methylbut-2-en-1-yl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012286

> <GENERIC_NAME>
S-Prenyl-L-cysteine

$$$$