Mrv0541 02241205372D          

 26 27  0  0  0  0            999 V2000
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    1.4045   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2624   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6635   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885   -4.9025    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0930

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)

> <INCHI_KEY>
USRKFGIXLGKMKU-UHFFFAOYSA-N

> <FORMULA>
C18H24FN3O3S

> <MOLECULAR_WEIGHT>
381.465

> <EXACT_MASS>
381.152240544

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34657728391781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.586369774333332

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.23661922683712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.140264012733171

> <JCHEM_PKA_STRONGEST_BASIC>
1.5961246588009128

> <JCHEM_POLAR_SURFACE_AREA>
80.32

> <JCHEM_REFRACTIVITY>
96.16720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-(1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0930

> <NAME>
Benthiavalicarb-isopropyl

> <CAS>
177406-68-7

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

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

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