10470544
  -OEChem-05132422562D

 54 54  0     0  0  0  0  0  0999 V2000
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    4.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    5.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -5.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -4.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -5.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9050    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  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  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>
10470544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCOCCkwBELqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[4-(7-methyloctyl)phenoxy]ethoxy]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[4-(7-methyloctyl)phenoxy]ethoxy]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[4-(7-methyloctyl)phenoxy]ethoxy]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[2-[4-(7-methyloctyl)phenoxy]ethoxy]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[4-(7-methyloctyl)phenoxy]ethoxy]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[4-(7-methyloctyl)phenoxy]ethoxy]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O3/c1-17(2)7-5-3-4-6-8-18-9-11-19(12-10-18)22-16-15-21-14-13-20/h9-12,17,20H,3-8,13-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RXXPAEGIPXPLPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
308.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCC1=CC=C(C=C1)OCCOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCC1=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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$