Mrv1652307282022142D 18 20 0 0 0 0 999 V2000 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 4.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 3.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 0.9709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 2.0750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 3.1480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 4.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 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 7 4 1 0 0 0 0 7 5 2 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 9 7 1 0 0 0 0 9 8 1 0 0 0 0 10 3 2 0 0 0 0 11 8 2 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 4 3 0 0 0 0 16 5 1 0 0 0 0 16 6 1 0 0 0 0 17 10 1 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 18 12 1 0 0 0 0 M END > <DATABASE_ID> CDB006193 > <DATABASE_NAME> CDB > <SMILES> FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N > <INCHI_IDENTIFIER> InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H > <INCHI_KEY> MUJOIMFVNIBMKC-UHFFFAOYSA-N > <FORMULA> C12H6F2N2O2 > <MOLECULAR_WEIGHT> 248.185 > <EXACT_MASS> 248.039733856 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 21.284168596062145 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile > <ALOGPS_LOGP> 3.03 > <JCHEM_LOGP> 3.572429356666666 > <ALOGPS_LOGS> -4.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.65544611381975 > <JCHEM_PKA_STRONGEST_BASIC> -5.045172358306096 > <JCHEM_POLAR_SURFACE_AREA> 58.040000000000006 > <JCHEM_REFRACTIVITY> 55.511400000000016 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.88e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> fludioxonil > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB006193 > <GENERIC_NAME> Fludioxonil $$$$