P1L
  Mrv0541 02241214022D          

 25 24  0  0  0  0            999 V2000
    9.5711   -2.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -3.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -2.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4276   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.6269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08342

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=FRAMWPHPFIXRCP-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19691645161299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
359.249414745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H37NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(hexadecanoylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.531159060584877

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
359.567

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0497304449112086

> <JCHEM_PKA_STRONGEST_BASIC>
8.284714276915103

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
102.13129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(hexadecanoylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-PALMITOYL-L-CYSTEINE

$$$$