Mrv1652307282022142D
30 32 0 0 0 0 999 V2000
6.8427 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7006 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7006 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5572 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2717 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5572 -3.1895 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
1.0164 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -3.1895 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
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.3645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -4.0145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -2.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.3164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 7 2 0 0 0 0
11 7 1 0 0 0 0
14 1 1 0 0 0 0
15 8 2 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
16 13 1 0 0 0 0
16 14 2 0 0 0 0
17 11 2 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
19 12 2 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 2 1 0 0 0 0
22 3 1 0 0 0 0
22 18 1 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
24 19 1 0 0 0 0
25 23 1 0 0 0 0
26 23 1 0 0 0 0
27 23 1 0 0 0 0
28 21 2 0 0 0 0
29 13 1 0 0 0 0
29 21 1 0 0 0 0
30 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006179
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(C1C(C(=O)OCC2=C(C)C(=CC=C2)C2=CC=CC=C2)C1(C)C)=C(\Cl)C(F)(F)F
> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-
> <INCHI_KEY>
OMFRMAHOUUJSGP-UNOMPAQXSA-N
> <FORMULA>
C23H22ClF3O2
> <MOLECULAR_WEIGHT>
422.87
> <EXACT_MASS>
422.1260421
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
40.79533029018286
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-methyl-[1,1'-biphenyl]-3-yl}methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate
> <ALOGPS_LOGP>
5.71
> <JCHEM_LOGP>
6.589955610333334
> <ALOGPS_LOGS>
-6.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.096552843549804
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
109.1416
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
talstar
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006179
> <GENERIC_NAME>
Bifenthrin
$$$$