Mrv1572004221606042D          

 25 27  0  0  0  0            999 V2000
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    1.8504   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6078    3.5277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  3  2  0  0  0  0
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 19 18  1  0  0  0  0
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 21 16  2  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
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 25 15  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019762

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)S(C)=O)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F2N2O2S/c1-24-14-7-5-13(6-8-14)22-17(11-16(21-22)18(19)20)12-3-9-15(10-4-12)25(2)23/h3-11,18H,1-2H3

> <INCHI_KEY>
JJAPPCJXQFKMJL-UHFFFAOYSA-N

> <FORMULA>
C18H16F2N2O2S

> <MOLECULAR_WEIGHT>
362.39

> <EXACT_MASS>
362.090055263

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.66162563610986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(difluoromethyl)-5-(4-methanesulfinylphenyl)-1-(4-methoxyphenyl)-1H-pyrazole

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.7480783146666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35938242231789

> <JCHEM_PKA_STRONGEST_BASIC>
0.661901164318513

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
94.98850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(difluoromethyl)-5-(4-methanesulfinylphenyl)-1-(4-methoxyphenyl)pyrazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
FR140423

> <CAS>
151506-44-4

> <SYNONYMS>
3-(difluoromethyl)-5-(4-methanesulfinylphenyl)-1-(4-methoxyphenyl)-1H-pyrazole

$$$$