Mrv1718005091818532D          

 14 14  0  0  0  0            999 V2000
   -1.4289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11282

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)C1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
MMOXZBCLCQITDF-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.2695

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.158122064472828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-3-methylbenzamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4982755403333337

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9493096052751789

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
59.46820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DETA

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11282

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diethyltoluamide

> <SYNONYMS>
3-methyl-N,N-diethylbenzamide; DEET; diethyl toluamide; diéthyltoluamide; Diethyltoluamide; diethyltoluamidum; dietiltoluamida; N,N-diethyl-m-toluamide

> <PRODUCTS>
Croc Bloc Combinator SPF 15; Insect Repellent Insect Block; Mosquite Bug Off; Mosquito Bug Off; Sunsect Insect Repellent Sunscreen

> <INTERNATIONAL_BRANDS>
Autan; Detamide; Flypel; m-Delphene; Metadelphene; Muscol; Off!; Repel

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