6429077
  -OEChem-11232503462D

 37 38  0     1  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 C   0  0  2  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  1  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
    2.8660    2.2500    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
    2.0000   -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
    4.6188   -1.4046    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
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  6  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S)-4-isopropyl-1,6-dimethyl-tetralin

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_NAME>
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S)-4-isopropyl-1,6-dimethyl-tetralin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGTJIOWQJWHTJJ-STQMWFEESA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
202.172150702

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22

> <PUBCHEM_MOLECULAR_WEIGHT>
202.33

> <PUBCHEM_SMILES>
C[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1CCC(C2=C1C=CC(=C2)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.172150702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1  6  6
12  14  8
13  14  8
3  8  6
5  7  8
5  9  8
7  12  8
9  13  8

$$$$
