Mrv1652307282022222D          

 19 20  0  0  0  0            999 V2000
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.5724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3860

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

> <INCHI_KEY>
PZBPKYOVPCNPJY-UHFFFAOYSA-N

> <FORMULA>
C14H14Cl2N2O

> <MOLECULAR_WEIGHT>
297.18

> <EXACT_MASS>
296.048318494

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60033072477306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.7550557136666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291927537269

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
78.0081

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazalil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3860

> <NAME>
Enilconazole

> <CAS>
35554-44-0

> <SYNONYMS>
(+ or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazole; (+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazole; 1-(2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; 1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9CI; 1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole; Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl ether; Bromazil; Chloramizol; Clinafarm; Deccozil; Deccozil S 75; Deccozil S75; Enilconazol; Enilconazole (BPC); Eniloconazol; Eniloconazol (SP); Fecundal; Flo Pro IMZ; Florasan; Freshguard; Fung-azil; Fungaflor; Fungazil; Imaverol; Imaversol; Imazalil; Imazalil (enilconazole); Imazalil mononitrate; Imazalil phosphate; Imazalil sulfate; Imazalil sulfate (1:1); Imazalil sulphate; Imazalil sulphate (1:1); Imazalil, ANSI, BSI, ISO; Magnate; Nuzone; R 23979; Rappor plus

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Food Toxin; Metabolite; Synthetic Compound; Fungicide

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