11132282
  -OEChem-05132419042D

 66 68  0     1  0  0  0  0  0999 V2000
    7.5388    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5388   -1.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4851   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    2.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0135    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0508   -2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -2.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0019    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0826    0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    0.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    2.6547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    2.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8923   -3.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3 28  1  1  0  0  0
  4  8  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  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  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
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 17 22  1  0  0  0  0
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 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
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 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 26  2  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11132282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAAAAAAAAAAAAAAAAAAYIAAAAwAAAAAAAQAAABAAAAHAAQAAAADYiBEAAywILAAACAAiRCQACCAAAhAgAIiAAAZIgIICLAkZGEIAhgkADIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAACQAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H39N/c1-4-7-14-21(13-6-3)24-20-22-15-12-19-26(22,25(24)18-8-5-2)27-23-16-10-9-11-17-23/h9-11,14,16-17,22,27H,4-8,12-13,15,18-20H2,1-3H3/b21-14+/t22-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FPIRGXKPVCJMEC-HGTWAIQFSA-N

> <PUBCHEM_XLOGP3_AA>
8.1

> <PUBCHEM_EXACT_MASS>
365.308250248

> <PUBCHEM_MOLECULAR_FORMULA>
C26H39N

> <PUBCHEM_MOLECULAR_WEIGHT>
365.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(CC2C1(CCC2)NC3=CC=CC=C3)C(=CCCC)CCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C[C@@H]2[C@]1(CCC2)NC3=CC=CC=C3)/C(=C/CCC)/CCC

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.308250248

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
13  17  8
13  18  8
17  22  8
18  23  8
22  26  8
23  26  8
3  28  5

$$$$