Mrv1652306031607112D          

 23 24  0  0  0  0            999 V2000
    3.9211    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043719

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCOC(=O)C(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3

> <INCHI_KEY>
AGJBLWCLQCKRJP-UHFFFAOYSA-N

> <FORMULA>
C20H31NO2

> <MOLECULAR_WEIGHT>
317.473

> <EXACT_MASS>
317.235479242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.924146650613224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.633702724999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962051355994024

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
95.37589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(diethylamino)ethyl cyclohexyl(phenyl)acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Drofenine

> <CAS>
1679-76-1

$$$$