3014260
  -OEChem-05142408332D

 26 26  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
    6.3301    1.0950    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
    7.1962    0.5950    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
    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
    8.0622    1.0950    0.0000 C   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
    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
    6.0010   -0.7150    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
    8.3722    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.6319    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 11  1  0  0  0  0
  1 26  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewwKAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dinitro-6-propylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dinitro-6-propylphenol

> <PUBCHEM_IUPAC_NAME>
2,4-dinitro-6-propylphenol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10N2O5/c1-2-3-6-4-7(10(13)14)5-8(9(6)12)11(15)16/h4-5,12H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FCIYPWNHZQHVEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
226.05897142

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
226.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.05897142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
9  11  8
9  12  8

$$$$