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
$$$$