Mrv0541 02241217412D          

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   -0.7733   -1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3933

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(N=C(C(C2=NCCS2)=C1CC(C)C)C(F)(F)F)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3

> <INCHI_KEY>
YIJZJEYQBAAWRJ-UHFFFAOYSA-N

> <FORMULA>
C16H17F5N2O2S

> <MOLECULAR_WEIGHT>
396.375

> <EXACT_MASS>
396.093089513

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15601557418417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.621604792333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0462615370563255

> <JCHEM_POLAR_SURFACE_AREA>
51.55

> <JCHEM_REFRACTIVITY>
88.5592

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazopyr

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3933

> <NAME>
Thiazopyr

> <CAS>
117718-60-2

> <SYNONYMS>
Mandate; Methyl 2-(difluoromethyl)-5-(4,5-dihydro-2-thiazolyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinecarboxylate; MON 13200; RH 123652; Thiazophyr; Thiazopyr, ANSI, BSI; Visor

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Food Toxin; Metabolite; Herbicide; Lachrymator; Synthetic Compound

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