24825422
  -OEChem-05082414442D

 70 73  0     1  0  0  0  0  0999 V2000
    7.5388    0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -0.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5388   -1.4651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5878   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -2.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224    0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340    0.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224   -2.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -2.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -2.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -1.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -0.5503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    0.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    1.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    0.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    2.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605    3.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099    2.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    1.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    3.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    3.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    3.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -2.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 17  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  2  0  0  0  0
 21 55  1  0  0  0  0
 22 26  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 28  2  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABAAAAHAAQAAAADYiBEAAywILAAACAAiRCQACCAAAhAgAIiAAAZIgIICLAkZGEIAhgkADIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,6aR)-4-cyclohexyl-N-phenyl-5-[(E)-1-propylpent-1-enyl]-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-4-cyclohexyl-5-[(<I>E</I>)-oct-4-en-4-yl]-<I>N</I>-phenyl-2,3,6,6<I>a</I>-tetrahydro-1<I>H</I>-pentalen-3<I>a</I>-amine

> <PUBCHEM_IUPAC_NAME>
(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,6aR)-4-cyclohexyl-5-[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3aS,6aR)-4-cyclohexyl-5-[(E)-1-propylpent-1-enyl]-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H41N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h7,10-11,14,18-19,23-24,29H,3-6,8-9,12-13,15-17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGDHZHVYMROVBP-KTNSFKJWSA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
391.323900312

> <PUBCHEM_MOLECULAR_FORMULA>
C28H41N

> <PUBCHEM_MOLECULAR_WEIGHT>
391.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=C(CCC)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.323900312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
2  1  5
17  20  8
17  21  8
20  24  8
21  25  8
24  28  8
25  28  8
3  30  5

$$$$