Mrv1652307282022242D
28 30 0 0 1 0 999 V2000
4.6993 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -2.9073 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
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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
3.9849 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -3.1895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 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
2.4454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 -2.2615 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
9 8 2 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 8 1 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
16 13 2 0 0 0 0
17 9 1 0 0 0 0
17 14 2 0 0 0 0
17 15 1 0 0 0 0
18 10 2 0 0 0 0
18 11 1 0 0 0 0
19 12 2 0 0 0 0
19 14 1 0 0 0 0
20 13 1 1 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
23 3 1 0 0 0 0
23 4 1 0 0 0 0
23 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 2 0 0 0 0
25 15 1 0 0 0 0
25 22 1 0 0 0 0
26 18 1 0 0 0 0
26 19 1 0 0 0 0
20 27 1 6 0 0 0
21 28 1 1 0 0 0
M END
> <DATABASE_ID>
CDB006275
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(C=C(C)C)[C@@]([H])(C(=O)OCC2=CC(OC3=CC=CC=C3)=CC=C2)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1
> <INCHI_KEY>
SBNFWQZLDJGRLK-RTWAWAEBSA-N
> <FORMULA>
C23H26O3
> <MOLECULAR_WEIGHT>
350.458
> <EXACT_MASS>
350.188194697
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
39.82420811366513
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
5.571767122333333
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.69143746770052
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
103.83829999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R)-trans-phenothrin
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006275
> <GENERIC_NAME>
d-Phenothrin
$$$$