Mrv1909 02242121292D          

 20 18  0  0  0  0            999 V2000
    5.8392   -2.3838    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392   -2.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -2.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    2.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  2  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
M  END
> <DATABASE_ID>
DB16622

> <DATABASE_NAME>
drugbank

> <SMILES>
F.CCCCCCCC\C=C/CCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N.FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h9-10H,2-8,11-19H2,1H3;1H/b10-9-;

> <INCHI_KEY>
QGSCPWWHMSCFOV-KVVVOXFISA-N

> <FORMULA>
C18H38FN

> <MOLECULAR_WEIGHT>
287.507

> <EXACT_MASS>
287.298828391

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993773669996175

> <JCHEM_AVERAGE_POLARIZABILITY>
37.565592595258195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-en-1-amine hydrofluoride

> <JCHEM_LOGP>
6.560479802666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497374561496

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
89.323

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dectaflur

> <SYNONYMS>
Dectaflur; Oleylamine HF; Oleylamine hydrofluoride; Oleylaminhydrofluorid

$$$$