Mrv1652306031609362D          

 24 26  0  0  0  0            999 V2000
    1.4682    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    3.0697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    2.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.9428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  2  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045712

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C(=O)N1CC2CC(C1)C1=CC(=C(C=C21)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

> <INCHI_KEY>
BDTXJBWOCIFUMR-UHFFFAOYSA-N

> <FORMULA>
C13H10F3N3O5

> <MOLECULAR_WEIGHT>
345.234

> <EXACT_MASS>
345.057254923

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.374633234448872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4,5-dinitro-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2,4,6-trien-10-yl}-2,2,2-trifluoroethan-1-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.3040347340000005

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
111.94999999999999

> <JCHEM_REFRACTIVITY>
75.13609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4,5-dinitro-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2,4,6-trien-10-yl}-2,2,2-trifluoroethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine

> <CAS>
230615-59-5

$$$$