23380003
  -OEChem-05052419052D

 46 46  0     0  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  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 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23380003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-decoxy-4-methyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-decoxy-4-methylbenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-decoxy-4-methylbenzene

> <PUBCHEM_IUPAC_NAME>
1-decoxy-4-methylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-decoxy-4-methyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-decoxy-4-methyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O/c1-3-4-5-6-7-8-9-10-15-18-17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZSRAKZSBHXPGKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
248.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
248.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC1=CC=C(C=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC1=CC=C(C=C1)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.214015512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
12  14  8
13  16  8
14  17  8
15  16  8
15  17  8

$$$$