Mrv2304 12142316382D          

 19 18  0  0  0  0            999 V2000
    0.3572   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03813

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCSC(=O)\C=C/CCCCCCC)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-

> <INCHI_KEY>
HYDKTIAWESXLEF-KTKRTIGZSA-N

> <FORMULA>
C14H25NO2S

> <MOLECULAR_WEIGHT>
271.419

> <EXACT_MASS>
271.160599739

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7905699522048762

> <JCHEM_AVERAGE_POLARIZABILITY>
33.107456128630965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}acetamide

> <JCHEM_LOGP>
3.4830285436666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.726048717155802

> <JCHEM_PKA_STRONGEST_BASIC>
0.5769014523850062

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
79.2325

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-decenoyl N-acetyl cysteamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03813

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Decenoyl N-acetyl cysteamine

$$$$