Mrv1652307282022222D
26 27 0 0 0 0 999 V2000
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 9.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 10.3125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 10.6145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 9.1855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 7.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 7.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
9 7 2 0 0 0 0
9 8 1 0 0 0 0
10 3 2 0 0 0 0
11 4 2 0 0 0 0
11 10 1 0 0 0 0
12 7 1 0 0 0 0
13 5 1 0 0 0 0
13 12 2 0 0 0 0
14 10 1 0 0 0 0
15 9 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 15 1 0 0 0 0
19 15 1 0 0 0 0
20 15 1 0 0 0 0
21 16 1 0 0 0 0
22 16 1 0 0 0 0
23 16 1 0 0 0 0
24 6 1 4 0 0 0
24 14 2 0 0 0 0
25 8 2 0 0 0 0
25 13 1 0 0 0 0
26 14 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006247
> <DATABASE_NAME>
CDB
> <SMILES>
OC(=NCCC1=C(Cl)C=C(C=N1)C(F)(F)F)C1=CC=CC=C1C(F)(F)F
> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
> <INCHI_KEY>
KVDJTXBXMWJJEF-UHFFFAOYSA-N
> <FORMULA>
C16H11ClF6N2O
> <MOLECULAR_WEIGHT>
396.72
> <EXACT_MASS>
396.0464097
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
32.15425513895748
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzene-1-carboximidic acid
> <ALOGPS_LOGP>
4.66
> <JCHEM_LOGP>
5.052193259666667
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.123229250615574
> <JCHEM_PKA_STRONGEST_BASIC>
2.7140792293679405
> <JCHEM_POLAR_SURFACE_AREA>
45.480000000000004
> <JCHEM_REFRACTIVITY>
83.93990000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzenecarboximidic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006247
> <GENERIC_NAME>
Fluopyram
$$$$