3014259
  -OEChem-05042418392D

 44 44  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
    8.9282    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
    9.7942    1.0950    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
   10.6603    0.5950    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
   11.5263    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    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
    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
   13.2583    1.0950    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
    8.5297    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
    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
   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
    6.7976    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
   10.2617    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.1201    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
   11.9248    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    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
   13.5683    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.6319    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 17  1  0  0  0  0
  1 44  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAyxoAQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABkwFEI2AewwOAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)11-14(15(12)18)17(21)22/h10-11,18H,2-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HQSOWTFKIVOSPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
310.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
310.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.15287181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
16  17  8
16  18  8
17  20  8
18  21  8
20  22  8
21  22  8

$$$$