24773
  -OEChem-03252402442D

 54 54  0     0  0  0  0  0  0999 V2000
    5.1350   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    4.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    5.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    5.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    5.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    6.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -6.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -5.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -6.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCOCCkwBELqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-nonylphenoxy)ethoxy]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-nonylphenoxy)ethoxy]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-nonylphenoxy)ethoxy]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[2-(4-nonylphenoxy)ethoxy]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-nonylphenoxy)ethoxy]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-nonylphenoxy)ethoxy]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLXVTZPGEOGTGG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
308.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.5

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

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

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.23514488

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$
