1752
 OpenBabel05082101102D

 40 40  0  0  0  0  0  0  0  0999 V2000
    2.8660   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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  2  0  0  0  0
 10 13  1  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  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1752

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
148

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nonylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-nonylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-nonylphenol

>  <PUBCHEM_IUPAC_NAME>
4-nonylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nonylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nonylphenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.9

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CC=C(C=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CC=C(C=C1)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <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

$$$$
