67296
  -OEChem-05122403222D

 40 40  0     0  0  0  0  0  0999 V2000
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nonylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-nonylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nonylphenol

> <PUBCHEM_IUPAC_NAME>
2-nonylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nonylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nonylphenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SNQQPOLDUKLAAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=CC=C1O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=CC=C1O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715385

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$