20050
  -OEChem-05082417452D

 35 35  0     0  0  0  0  0  0999 V2000
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
20050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewwOAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexyl-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-4,6-dinitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexyl-4,6-dinitrophenol

> <PUBCHEM_IUPAC_NAME>
2-hexyl-4,6-dinitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexyl-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexyl-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O5/c1-2-3-4-5-6-9-7-10(13(16)17)8-11(12(9)15)14(18)19/h7-8,15H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UZZSJGULYYQOOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
268.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
268.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
17  19  8
18  19  8

$$$$