Mrv1652306031607252D          

 27 29  0  0  0  0            999 V2000
    4.3631   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -2.0811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.7221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  4  0  0  0
 24 18  2  0  0  0  0
 25 16  2  0  0  0  0
 26  1  1  0  0  0  0
 26  8  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043901

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=C(C(O)=NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)

> <INCHI_KEY>
LDLMOOXUCMHBMZ-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl2F3N3O

> <MOLECULAR_WEIGHT>
414.21

> <EXACT_MASS>
413.0309519

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94427878780002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3',4'-dichloro-5-fluoro-[1,1'-biphenyl]-2-yl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidic acid

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.7645081346666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8436910169829135

> <JCHEM_PKA_STRONGEST_BASIC>
0.3320219963607123

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
110.94250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3',4'-dichloro-5-fluoro-[1,1'-biphenyl]-2-yl}-3-(difluoromethyl)-1-methylpyrazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bixafen

> <CAS>
581809-46-3

$$$$