Mrv0541 04251301022D          

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    1.1794    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7314   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.5024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4765   -1.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3864

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

> <INCHI_KEY>
VBCVPMMZEGZULK-NRFANRHFSA-N

> <FORMULA>
C22H17ClF3N3O7

> <MOLECULAR_WEIGHT>
527.834

> <EXACT_MASS>
527.070712235

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55534719123111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4aS)-7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
5.389439211666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.434421712212473

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
112.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avent

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3864

> <NAME>
Indoxacarb

> <CAS>
173584-44-6

> <SYNONYMS>
Avaunt; Steward

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Ester; Insecticide; Carbamate; Household Toxin; Synthetic Compound

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