Mrv1572004251604452D          

 28 28  0  0  0  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25 20  2  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27  5  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008341

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(\[H])C(=O)OC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(C)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+

> <INCHI_KEY>
NIOPZPCMRQGZCE-WEVVVXLNSA-N

> <FORMULA>
C18H24N2O6

> <MOLECULAR_WEIGHT>
364.398

> <EXACT_MASS>
364.163436501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78622719885523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dinitro-6-(octan-2-yl)phenyl (2E)-but-2-enoate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
6.304588979666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.927811159814663

> <JCHEM_POLAR_SURFACE_AREA>
117.93999999999998

> <JCHEM_REFRACTIVITY>
99.35679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
karathane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dinocap IV

> <CAS>
999039-03-1

$$$$