Mrv0541 09261217442D          
 
 26 27  0  0  0  0            999 V2000
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   13.7723  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062  -11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4363  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6916  -13.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874  -10.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169  -10.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -10.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6268  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3400  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0532  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7663  -11.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753  -12.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1885  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7701  -10.5722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3358  -10.9827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.0087  -12.2183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2732  -13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397  -10.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177  -10.9786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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  7  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3805

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

> <INCHI_KEY>
MLKCGVHIFJBRCD-UHFFFAOYSA-N

> <FORMULA>
C15H14Cl2F3N3O3

> <MOLECULAR_WEIGHT>
412.191

> <EXACT_MASS>
411.036431358

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54515651596199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.287501919999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.254398304441514

> <JCHEM_POLAR_SURFACE_AREA>
62.21

> <JCHEM_REFRACTIVITY>
87.73620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfentrazone-ethyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3805

> <NAME>
Carfentrazone-ethyl

> <CAS>
128639-02-1

> <SYNONYMS>
Affinity; Annex; Aurora; Ethyl 2-chloro-3-(2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl)propanoate; Spotlight

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

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