Mrv1652305271900242D          

 23 24  0  0  0  0            999 V2000
    1.2375    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.5079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3903

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3

> <INCHI_KEY>
TVLSRXXIMLFWEO-UHFFFAOYSA-N

> <FORMULA>
C15H16Cl3N3O2

> <MOLECULAR_WEIGHT>
376.665

> <EXACT_MASS>
375.030809892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73391275273886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.6239054856666657

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7521170845693548

> <JCHEM_POLAR_SURFACE_AREA>
47.36

> <JCHEM_REFRACTIVITY>
90.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prochloraz

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3903

> <NAME>
Prochloraz

> <CAS>
67747-09-5

> <SYNONYMS>
N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-pyrazole-1-carboxamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Synthetic Compound; Fungicide

$$$$