Mrv1652307282022242D
27 29 0 0 1 0 999 V2000
4.5024 4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 4.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 5.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 6.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7801 11.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2951 12.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4445 10.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 12.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6240 10.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 11.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 10.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 9.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 9.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 5.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1391 11.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 9.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 10.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 6.3712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6609 7.0857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6609 7.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 6.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 8.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3956 9.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 8.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 6.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 7.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 10 2 0 0 0 0
16 8 2 0 0 0 0
16 9 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 13 2 0 0 0 0
17 14 1 0 0 0 0
18 11 1 0 0 0 0
18 12 2 0 0 0 0
19 10 1 1 0 0 0
20 19 1 0 0 0 0
20 21 1 1 0 0 0
22 3 1 0 0 0 0
22 4 1 0 0 0 0
22 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 2 0 0 0 0
24 13 1 0 0 0 0
24 18 1 0 0 0 0
25 14 1 0 0 0 0
25 21 1 0 0 0 0
19 26 1 6 0 0 0
20 27 1 6 0 0 0
M END
> <DATABASE_ID>
CDB006272
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(C=C(C)C)[C@]([H])(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20-/m1/s1
> <INCHI_KEY>
VEMKTZHHVJILDY-WOJBJXKFSA-N
> <FORMULA>
C22H26O3
> <MOLECULAR_WEIGHT>
338.447
> <EXACT_MASS>
338.188194697
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
38.441703527571214
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
> <ALOGPS_LOGP>
5.38
> <JCHEM_LOGP>
5.067613150333332
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8523993908940475
> <JCHEM_POLAR_SURFACE_AREA>
39.44
> <JCHEM_REFRACTIVITY>
99.8796
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.56e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006272
> <GENERIC_NAME>
cis-Resmethrin
$$$$