Mrv1572004221605152D          

 25 28  0  0  0  0            999 V2000
    1.1528    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    7.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    6.3882    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    6.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018902

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CCN1CCC(C1)C1=CC=CC=C1)C1=CC2=C(OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2

> <INCHI_KEY>
GZIISXIDAZYOLI-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.419

> <EXACT_MASS>
337.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.27930563739527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.077111350333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.74571292872713

> <JCHEM_PKA_STRONGEST_BASIC>
8.673604732433418

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
97.65419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Proroxan

> <CAS>
33743-96-3

$$$$