Mrv1572004221603522D          

 31 33  0  0  0  0            999 V2000
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   -2.0367   12.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0367   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0367   10.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM017352

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N=C(C)C(C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3

> <INCHI_KEY>
YYJNOYZRYGDPNH-UHFFFAOYSA-N

> <FORMULA>
C24H27N3O4

> <MOLECULAR_WEIGHT>
421.497

> <EXACT_MASS>
421.200156361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93268932129939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.003906816666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9409489735608787

> <JCHEM_POLAR_SURFACE_AREA>
74.94000000000001

> <JCHEM_REFRACTIVITY>
130.3785

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 4-[({[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenpyroximate (Z,E)

> <CAS>
111812-58-9

> <SYNONYMS>
tert-butyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate

$$$$