Mrv1909 04102016302D          

 20 19  0  0  0  0            999 V2000
   -5.7106   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4269   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 16 19  1  0  0  0  0
  9 10  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15662

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCOCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(19)15-18/h17-19H,2-16H2,1H3

> <INCHI_KEY>
JSSKAZULTFHXBH-UHFFFAOYSA-N

> <FORMULA>
C17H36O3

> <MOLECULAR_WEIGHT>
288.472

> <EXACT_MASS>
288.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001172481692052237

> <JCHEM_AVERAGE_POLARIZABILITY>
38.300959497239894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(tetradecyloxy)propane-1,2-diol

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.5736981456666665

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565284452956792

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641531719241463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968192564799466

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
85.1509

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-O-tetradecylglycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myristyl glyceryl ether

> <SYNONYMS>
1-o-tetradecylglycerol; 3-Tetradecyloxy-1,2-propanediol; Glycerin 1-tetradecyl ether; Myristyl glyceryl ether

> <PRODUCTS>
Hand Sanitizer

$$$$