Mrv1652301121721422D          

 22 20  0  0  1  0            999 V2000
   -6.8725    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -0.2161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5590    0.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2735   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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
 17 20  1  1  0  0  0
 16 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002106

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H39NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;/h17-18,20-21H,2-16,19H2,1H3;1H/t17-,18-;/m0./s1

> <INCHI_KEY>
BEHHCQFBLOARIX-APTPAJQOSA-N

> <FORMULA>
C18H40ClNO2

> <MOLECULAR_WEIGHT>
337.97

> <EXACT_MASS>
337.2747572

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47112877360969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-aminooctadecane-1,3-diol hydrochloride

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.772594245333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.262227395125855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419876288941946

> <JCHEM_PKA_STRONGEST_BASIC>
9.287692505029561

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
90.92939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
safingol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002106

> <NAME>
Safingol Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11924

> <DRUG_NAME>
Safingol

> <CAS_NUMBER>
139755-79-6

> <UNII>
30MA50WJ4N

$$$$