Mrv1652307282022232D
26 29 0 0 0 0 999 V2000
2.2211 5.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 0.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 3.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8485 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2994 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 3.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1647 -0.8627 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 1.0820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1669 3.8981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 2.5456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 4.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 4.4209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 1.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
8 3 1 0 0 0 0
9 5 1 0 0 0 0
9 8 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 4 2 0 0 0 0
13 8 2 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
18 11 1 0 0 0 0
19 16 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 17 1 0 0 0 0
23 12 1 4 0 0 0
23 18 2 0 0 0 0
24 15 2 0 0 0 0
25 1 1 0 0 0 0
25 7 1 0 0 0 0
25 24 1 0 0 0 0
26 18 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006255
> <DATABASE_NAME>
CDB
> <SMILES>
CN1C=C(C(O)=NC2=CC=CC3=C2C2CCC3C2=C(Cl)Cl)C(=N1)C(F)F
> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)
> <INCHI_KEY>
CCCGEKHKTPTUHJ-UHFFFAOYSA-N
> <FORMULA>
C18H15Cl2F2N3O
> <MOLECULAR_WEIGHT>
398.23
> <EXACT_MASS>
397.0560238
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
37.47176254356694
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidic acid
> <ALOGPS_LOGP>
4.63
> <JCHEM_LOGP>
4.578190986333334
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.062934875270995
> <JCHEM_PKA_STRONGEST_BASIC>
0.3067946565540992
> <JCHEM_POLAR_SURFACE_AREA>
50.41
> <JCHEM_REFRACTIVITY>
120.88220000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.67e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006255
> <GENERIC_NAME>
Benzovindiflupyr
$$$$