Mrv1652307282022162D
28 30 0 0 0 0 999 V2000
5.3313 -2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -2.0698 0.0000 C 0 0 0 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
-2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 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
0.0000 -1.6500 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
5.8263 -0.4125 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
1.4289 -0.8250 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
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -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
6.5408 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 6 1 0 0 0 0
14 7 1 0 0 0 0
14 11 2 0 0 0 0
15 8 2 0 0 0 0
15 9 1 0 0 0 0
16 10 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
19 12 2 0 0 0 0
20 17 1 0 0 0 0
21 20 1 0 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 17 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 13 3 0 0 0 0
26 21 2 0 0 0 0
27 15 1 0 0 0 0
27 16 1 0 0 0 0
28 18 1 0 0 0 0
28 21 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006216
> <DATABASE_NAME>
CDB
> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
> <INCHI_KEY>
KAATUXNTWXVJKI-UHFFFAOYSA-N
> <FORMULA>
C22H19Cl2NO3
> <MOLECULAR_WEIGHT>
416.297
> <EXACT_MASS>
415.074198893
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
40.56942943269431
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
> <ALOGPS_LOGP>
5.81
> <JCHEM_LOGP>
5.4439877050000005
> <ALOGPS_LOGS>
-5.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196455098326
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919575763721224
> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001
> <JCHEM_REFRACTIVITY>
119.09160000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.64e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ustaad
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006216
> <GENERIC_NAME>
Cypermethrin
$$$$