Mrv0541 05061312352D          

 29 31  0  0  0  0            999 V2000
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   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8212    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
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 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015360

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3

> <INCHI_KEY>
JDWQITFHZOBBFE-UHFFFAOYSA-N

> <FORMULA>
C22H20Cl2N2O3

> <MOLECULAR_WEIGHT>
431.312

> <EXACT_MASS>
430.08509793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.55856916420888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.390603311666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.649846395824948

> <JCHEM_PKA_STRONGEST_BASIC>
2.247990461977042

> <JCHEM_POLAR_SURFACE_AREA>
61.19

> <JCHEM_REFRACTIVITY>
125.43859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzofenap

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Thiophenamine, N-(2-methoxy-1-methylethyl)-2,4-dimethyl-

> <CAS>
87676-07-1

> <SYNONYMS>
Benzofenap

$$$$