Mrv1533004241523512D          

 21 22  0  0  0  0            999 V2000
   -1.4289   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036   -2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   -1.6431    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018741

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN1CCCC1C(=O)NC1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)

> <INCHI_KEY>
VEPZOLKTNZOTTQ-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O

> <MOLECULAR_WEIGHT>
288.435

> <EXACT_MASS>
288.22016353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.978664069139995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.584371608666667

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988217292933353

> <JCHEM_PKA_STRONGEST_BASIC>
8.154048991255033

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
90.6335

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-N-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bumecaine

> <CAS>
30103-44-7

$$$$