12313020
  -OEChem-11232503352D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7321   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321    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   -1.7500    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
    2.8660    1.2500    0.0000 C   0  0  0  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
    4.6260   -0.7847    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
    5.5321   -0.2708    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
    3.7321   -2.2500    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
    6.3962   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -1.1000    0.0000 H   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
    3.7255    1.6000    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
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.7545    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
    4.6188   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    1.3545    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
    3.4221   -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
    4.0421   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    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  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  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 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGAAAAAAADQCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,8aR)-7-methyl-4-methylene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4<I>a</I>,5,6,8<I>a</I>-hexahydro-1<I>H</I>-naphthalene

> <PUBCHEM_IUPAC_NAME>
(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WRHGORWNJGOVQY-ZNMIVQPWSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC2C(CC1)C(=C)CCC2C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  16  6
2  5  6
3  18  6

$$$$
