Mrv1909 02112010572D          

 19 18  0  0  0  0            999 V2000
   -3.8739    0.6764    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   -0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.1723    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1802   -1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <DATABASE_ID>
DB07631

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3

> <INCHI_KEY>
DVEKCXOJTLDBFE-UHFFFAOYSA-N

> <FORMULA>
C16H33NO2

> <MOLECULAR_WEIGHT>
271.4387

> <EXACT_MASS>
271.251129305

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041597706890050823

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95668508125648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dodecyldimethylazaniumyl)acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.3862644921949223

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619250084554226

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
103.50499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lauryldimethylbetaine

> <SYNONYMS>
Dodecylbetaine; Lauryl dimethyl glycine; Lauryl-N-betaine; Laurylbetain

$$$$