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>
T3D4509

> <DATABASE_NAME>
t3db

> <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

> <T3DB_ID>
T3D4509

> <NAME>
Fludioxonil

> <CAS>
131341-86-1

> <SYNONYMS>
3-(2,2-Difluoro-benzodioxol-4-yl)-4-cyanopyrrole; Fludioxonil, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organofluoride; Ether; Synthetic Compound; Fungicide

$$$$