S-Allylcysteine.cdx
  Mrv2104 06072104342D          

 10  9  0  0  0  0            999 V2000
   29.9605  -13.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2460  -14.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5315  -13.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9605  -13.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6750  -14.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8171  -14.2669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.1026  -13.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3881  -14.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6736  -13.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2460  -15.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001849

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/s2

> <INCHI_KEY>
ZFAHNWWNDFHPOH-MLHKIVSYNA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.22

> <EXACT_MASS>
161.051049772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00708083432543849

> <JCHEM_AVERAGE_POLARIZABILITY>
16.775686838490344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.7769768635293788

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.527322766689279

> <JCHEM_PKA_STRONGEST_BASIC>
9.137281602027453

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
42.0865

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-allylcysteine

> <JCHEM_VEBER_RULE>
0

$$$$