600417
 OpenBabel05082101102D

 38 39  0  0  1  0  0  0  0  0999 V2000
    4.6144   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -2.1008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
600417

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
236

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAECIgIJiKCERKAcAAkwBEImAeAwPAOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropyl-1,6-dimethyl-tetralin-5-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropyl-1,6-dimethyl-tetralin-5-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(16)14(12)13/h6,8-10,12,16H,5,7H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YXYMGKMWKSMRAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
218.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C2=C1C=CC(=C2O)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C2=C1C=CC(=C2O)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  15  8
14  15  8
2  7  3
4  10  3
6  8  8
6  9  8
8  13  8
9  14  8

$$$$
