Mrv1652307282022162D          

 24 26  0  0  0  0            999 V2000
   -1.4289    1.6500    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
    5.0013    3.7125    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    2.4750    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    4.1250    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    2.8875    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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    2.8875    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
    0.7145    2.8875    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
    2.1434    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
   -2.8579    1.6500    0.0000 N   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    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 16  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20  9  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006212

> <DATABASE_NAME>
CDB

> <SMILES>
CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3

> <INCHI_KEY>
NHDHVHZZCFYRSB-UHFFFAOYSA-N

> <FORMULA>
C20H19NO3

> <MOLECULAR_WEIGHT>
321.3698

> <EXACT_MASS>
321.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.127846278340755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-(4-phenoxyphenoxy)propan-2-yl]oxy}pyridine

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.753271468

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.864741817964308

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
91.88960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyriproxyfen

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006212

> <GENERIC_NAME>
Pyriproxyfen

$$$$