Mrv1572004221603522D          

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   -1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM017354

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)N(NC(=O)C1=CC=C(Cl)C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)

> <INCHI_KEY>
CNKHSLKYRMDDNQ-UHFFFAOYSA-N

> <FORMULA>
C18H19ClN2O2

> <MOLECULAR_WEIGHT>
330.81

> <EXACT_MASS>
330.1135056

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60507543480516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.9702915696666667

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666443466230916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.580496635527916

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.17989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Halofenozide

> <CAS>
112226-61-6

> <SYNONYMS>
N-tert-butyl-N'-(4-chlorobenzoyl)benzohydrazide

$$$$