Mrv0541 02241204092D          

 23 24  0  0  0  0            999 V2000
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    2.8334   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5479   -5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0929

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(NC(O)=O)C(=O)NC(C)C1=NC2=CC=C(F)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)

> <INCHI_KEY>
VVSLYIKSEBPRSN-UHFFFAOYSA-N

> <FORMULA>
C15H18FN3O3S

> <MOLECULAR_WEIGHT>
339.385

> <EXACT_MASS>
339.105290352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89691592422075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl)carbamic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.6670927389999997

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.081229566331533

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.630070289468302

> <JCHEM_PKA_STRONGEST_BASIC>
1.585043738487717

> <JCHEM_POLAR_SURFACE_AREA>
91.32000000000001

> <JCHEM_REFRACTIVITY>
82.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropylcarbamic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0929

> <NAME>
Benthiavalicarb

> <CAS>
413615-35-7

> <SYNONYMS>
N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid; [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate; [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Amide; Carbamate; Synthetic Compound

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