Mrv1652307282022242D          
 
 24 25  0  0  0  0            999 V2000
    6.3114   -9.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -9.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -9.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -9.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969  -11.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259  -12.0039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969   -8.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   -9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696  -11.1790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986  -12.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -12.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276  -12.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0543  -12.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7651  -12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541  -13.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7687  -12.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3915

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

> <INCHI_KEY>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

> <FORMULA>
C19H25ClN2OS

> <MOLECULAR_WEIGHT>
364.933

> <EXACT_MASS>
364.137611829

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.973746271179444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.204899277333333

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122332732467635

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
105.52759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridaben

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3915

> <NAME>
Pyridaben

> <CAS>
96489-71-3

> <SYNONYMS>
4-chloro-2-(1,1-Dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone; Sanmite

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

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