Mrv1533004251517552D          

 19 19  0  0  0  0            999 V2000
   -0.3657   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.0171    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
    0.1744   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.0816    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 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  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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018455

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C(=O)OCCN(CC)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3

> <INCHI_KEY>
CKWHSYRZDLWQFV-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.381

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.65401130649123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-phenylbutanoate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.4767035363333334

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962051413764907

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
78.82650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butetamate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Butetamate

> <CAS>
14007-64-8

$$$$