69442988
  -OEChem-05072400552D

 32 33  0     0  0  0  0  0  0999 V2000
    3.7320    3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -0.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    1.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    2.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69442988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
195

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMBqCOCCkwBEIqheAwLAOgBABEAAYgAAAIAIgADEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-8-propoxy-tetralin

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-8-propoxy-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-8-propoxy-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_NAME>
5-bromo-8-propoxy-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-8-propoxy-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-8-propoxy-tetralin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17BrO/c1-2-9-15-13-8-7-12(14)10-5-3-4-6-11(10)13/h7-8H,2-6,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
USAOGBGIPFXJAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
268.04628

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17BrO

> <PUBCHEM_MOLECULAR_WEIGHT>
269.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C2CCCCC2=C(C=C1)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C2CCCCC2=C(C=C1)Br

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.04628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$