Mrv1572004221604062D          

 36 39  0  0  0  0            999 V2000
    0.1388    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -4.6638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -4.1341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -3.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  2  0  0  0  0
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 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 21 10  1  0  0  0  0
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 23 13  1  0  0  0  0
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 25 22  1  0  0  0  0
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 29 20  1  0  0  0  0
 30 18  2  0  0  0  0
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 32 20  2  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  2  1  0  0  0  0
 34 20  1  0  0  0  0
 35 11  1  0  0  0  0
 35 21  1  0  0  0  0
 36 15  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017622

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=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

> <INCHI_KEY>
VBCVPMMZEGZULK-UHFFFAOYSA-N

> <FORMULA>
C22H17ClF3N3O7

> <MOLECULAR_WEIGHT>
527.84

> <EXACT_MASS>
527.0707121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70199391032424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 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>
112.0135

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dpx-JW062

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+-)-Indoxacarb

> <CAS>
144171-61-9

$$$$