Mrv0541 02241205372D          

 17 18  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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
  7 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0975

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=CC(C)=NC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2/c1-9-8-12(17-13(16)15(2)3)10-6-4-5-7-11(10)14-9/h8H,4-7H2,1-3H3

> <INCHI_KEY>
UGDSMVBQVGFJGW-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O2

> <MOLECULAR_WEIGHT>
234.2942

> <EXACT_MASS>
234.13682783

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.17001246354709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5,6,7,8-tetrahydroquinolin-4-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.934181297666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.925619820081532

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
65.1535

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5,6,7,8-tetrahydroquinolin-4-yl N,N-dimethylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0975

> <NAME>
Hyquincarb

> <CAS>
56716-21-3

> <SYNONYMS>
2-methyl-5,6,7,8-tetrahydroquinolin-4-yl dimethylcarbamate; 5,6,7,8-tetrahydro-2-methyl-4-quinolinyl N,N-dimethylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$