Mrv1572004221606542D          

 36 38  0  0  0  0            999 V2000
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    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
   -0.7145    8.6625    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
   -1.4289    8.2500    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    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
   -2.8579    3.3000    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
   -2.1434    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
   -0.7145    7.0125    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
   -0.7145    4.5375    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
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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
   -1.4289    4.9500    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  2  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 29 27  1  0  0  0  0
 30 15  1  0  0  0  0
 30 16  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  2  0  0  0  0
 33  3  1  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 26  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020650

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1=CC(OC)=C(OCC(=O)N2CCN(CC2)C(=O)COC2=C(OC)C=C(CCC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3

> <INCHI_KEY>
IMOLVSPMDGCLMB-UHFFFAOYSA-N

> <FORMULA>
C28H38N2O6

> <MOLECULAR_WEIGHT>
498.62

> <EXACT_MASS>
498.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.34902709243454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methoxy-4-propylphenoxy)-1-{4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.014659773333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.85941420103443

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.257328070309164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.310421263020391

> <JCHEM_POLAR_SURFACE_AREA>
77.54000000000002

> <JCHEM_REFRACTIVITY>
137.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simetride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Simetride

> <CAS>
154-82-5

$$$$