Mrv1652307282022232D
32 33 0 0 0 0 999 V2000
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 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
-5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 7.4250 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
-3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 7.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 7.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.9862 8.9645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1612 7.5355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 7.4250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-11.1296 8.5520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.3046 7.1230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 8.2500 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
5 4 2 0 0 0 0
7 4 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
11 5 1 0 0 0 0
11 8 2 0 0 0 0
12 9 2 0 0 0 0
12 10 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 10 1 0 0 0 0
21 14 1 0 0 0 0
22 16 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 17 1 0 0 0 0
26 17 1 0 0 0 0
27 7 1 4 0 0 0
27 15 2 0 0 0 0
28 13 2 0 0 0 0
28 15 1 4 0 0 0
29 13 1 0 0 0 0
30 15 1 0 0 0 0
31 11 1 0 0 0 0
31 16 1 0 0 0 0
32 14 1 0 0 0 0
32 17 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006264
> <DATABASE_NAME>
CDB
> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(Cl)=C(OC(F)(F)C(F)OC(F)(F)F)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
> <INCHI_KEY>
NJPPVKZQTLUDBO-UHFFFAOYSA-N
> <FORMULA>
C17H9ClF8N2O4
> <MOLECULAR_WEIGHT>
492.705
> <EXACT_MASS>
492.012310133
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
36.90858289530697
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol
> <ALOGPS_LOGP>
5.77
> <JCHEM_LOGP>
7.3992811
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.5258797375008175
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2329948254256307
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4747268992168356
> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001
> <JCHEM_REFRACTIVITY>
90.67640000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006264
> <GENERIC_NAME>
Novaluron
$$$$