Mrv1652306031606522D          

 28 29  0  0  0  0            999 V2000
   -0.0481    3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    2.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    2.3535    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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    5.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22 13  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26 23  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043385

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(CC)OC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-5-13-22(6-2)28-24(20-14-9-7-10-15-20,21-16-11-8-12-17-21)23(26)27-19-18-25(3)4/h7-12,14-17,22H,5-6,13,18-19H2,1-4H3

> <INCHI_KEY>
UDUXZOBMNQFDCP-UHFFFAOYSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.532

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.238889469175376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(hexan-3-yloxy)-2,2-diphenylacetate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.628208604333333

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119730878

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
113.8379

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethyl (hexan-3-yloxy)diphenylacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
denaverine

> <CAS>
3579-62-2

$$$$