Mrv1652309042000342D          

 22 21  0  0  1  0            999 V2000
    4.2682  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827  -11.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6972  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117  -11.5167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2696  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9841  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4130  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8420  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5565  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9854  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710  -12.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537  -11.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682  -12.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827  -10.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551  -12.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4130  -12.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 19  1  2  0  0  0  0
  2 20  1  1  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB004993

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1

> <INCHI_KEY>
SYSLNQMKLROGCL-BCYUYYMPSA-N

> <FORMULA>
C18H31NO2S

> <MOLECULAR_WEIGHT>
325.509

> <EXACT_MASS>
325.207549931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.42506667991615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.1725843935013525

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5632352114487555

> <JCHEM_PKA_STRONGEST_BASIC>
9.137260247302265

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
99.64719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-farnesylcysteine

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004993

> <GENERIC_NAME>
Farnesylcysteine

$$$$