Mrv1909 02102017272D          

 24 23  0  0  0  0            999 V2000
    7.1450   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0016    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  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  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08342

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)SC[C@H](N)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>
FRAMWPHPFIXRCP-KRWDZBQOSA-N

> <FORMULA>
C19H37NO3S

> <MOLECULAR_WEIGHT>
359.567

> <EXACT_MASS>
359.249414745

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.049275047354681134

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19691645162266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-palmitoyl-L-cysteine

> <SYNONYMS>
S-Palmitoyl cysteine

$$$$