Mrv1652306031607122D          

 29 31  0  0  0  0            999 V2000
   -5.0013   -0.4125    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
   -5.0013   -1.2375    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
   -5.0013   -2.8875    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
   -5.0013   -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
   -2.8579    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    3.5724    2.0625    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
    2.8579    2.4750    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
    1.4289    2.4750    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
   -4.2868   -0.0000    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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 20  1  2  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22  5  2  0  0  0  0
 22  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  2  0  0  0  0
 23  8  1  0  0  0  0
 24 23  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043735

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCOCCOCCN1CCN(CC2=CC=C(C=C2)C2=CC=C(Cl)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31ClN2O3/c24-23-7-5-22(6-8-23)21-3-1-20(2-4-21)19-26-11-9-25(10-12-26)13-15-28-17-18-29-16-14-27/h1-8,27H,9-19H2

> <INCHI_KEY>
SIRRINZRCWSWJA-UHFFFAOYSA-N

> <FORMULA>
C23H31ClN2O3

> <MOLECULAR_WEIGHT>
418.96

> <EXACT_MASS>
418.2023206

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.27135685460877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{2-[4-({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)piperazin-1-yl]ethoxy}ethoxy)ethan-1-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.2289791716666665

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155545551758

> <JCHEM_PKA_STRONGEST_BASIC>
7.832965695000785

> <JCHEM_POLAR_SURFACE_AREA>
45.17

> <JCHEM_REFRACTIVITY>
118.97109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[4-({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)piperazin-1-yl]ethoxy}ethoxy)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
etodroxizine

> <CAS>
17692-34-1

$$$$