Mrv1909 03072117512D          

 19 18  0  0  0  0            999 V2000
    4.2772    0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    1.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -0.2143    0.0000 O   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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  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
  7 19  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16635

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

> <INCHI_KEY>
ARIWANIATODDMH-UHFFFAOYSA-N

> <FORMULA>
C15H30O4

> <MOLECULAR_WEIGHT>
274.401

> <EXACT_MASS>
274.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4292758331877967e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93529878598628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl dodecanoate

> <JCHEM_LOGP>
3.303765219666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317516

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61924576532108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
75.70349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glyceryl laurate

> <SYNONYMS>
Glycerin monolaurate; Glycerol monolaurate; Glyceryl monolaurate; Lauric acid monoglyceride; Monododecanoyl glycerol; Monoglycerol laurate; Monolaurin; Monolauroylglycerin

> <PRODUCTS>
Mi Deurium Antibacterial Wet Wipes; Purus antibacterial wipes; SureWell Sanitizing Wipes

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