Mrv0541 04251301042D          

 20 22  0  0  0  0            999 V2000
   -1.2777   -2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3885

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3

> <INCHI_KEY>
WLLGXSLBOPFWQV-UHFFFAOYSA-N

> <FORMULA>
C17H25NO2

> <MOLECULAR_WEIGHT>
275.3859

> <EXACT_MASS>
275.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.901719527907435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.067988293

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.426669657119298

> <JCHEM_PKA_STRONGEST_BASIC>
-5.315084724247131

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
79.6857

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3885

> <NAME>
MGK

> <CAS>
113-48-4

> <SYNONYMS>
N-Octylbicycloheptene dicarboximide

> <TYPES>
Organic Compound; Amine; Amide; Household Toxin; Synthetic Compound

$$$$