Mrv1652306031606202D          

 26 29  0  0  0  0            999 V2000
    5.1217    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    4.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    4.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042850

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1OC(CCN2CCCCC2)OC1(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2

> <INCHI_KEY>
DXSUDONPFZKWOO-UHFFFAOYSA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.446

> <EXACT_MASS>
351.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50786700066995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diphenyl-2-[2-(piperidin-1-yl)ethyl]-1,3-dioxolan-4-one

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.6402345496666655

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.156993638989382

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
100.38389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipoxolan

> <JCHEM_VEBER_RULE>
1

> <NAME>
pipoxolan

> <CAS>
23744-24-3

$$$$