24825427
  -OEChem-05072400512D

 76 79  0     1  0  0  0  0  0999 V2000
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    9.0388   -0.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0388   -1.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9851    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389    2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6369    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6369    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1739    1.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 17  1  0  0  0  0
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 14 46  1  0  0  0  0
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 15 47  1  0  0  0  0
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 16 48  1  0  0  0  0
 17 23  1  0  0  0  0
 17 49  1  0  0  0  0
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 18 26  1  0  0  0  0
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 20 25  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
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 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24825427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+AAAAAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABQAAAHAAQAAAADYiBGAAywILAAACAAiRCQACCAAAhAgAIiAAAZIgIICLAkZGEIAhgkADIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAACQAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6aR)-5-[(E)-dodec-6-en-6-yl]-N,4-diphenyl-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>)-5-[(<I>E</I>)-dodec-6-en-6-yl]-<I>N</I>,4-diphenyl-2,3,6,6<I>a</I>-tetrahydro-1<I>H</I>-pentalen-3<I>a</I>-amine

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H43N/c1-3-5-7-11-18-26(17-10-6-4-2)30-25-28-21-16-24-32(28,33-29-22-14-9-15-23-29)31(30)27-19-12-8-13-20-27/h8-9,12-15,18-20,22-23,28,33H,3-7,10-11,16-17,21,24-25H2,1-2H3/b26-18+/t28-,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UBCAIVYRVUIDHP-JDXLOGDQSA-N

> <PUBCHEM_XLOGP3_AA>
10

> <PUBCHEM_EXACT_MASS>
441.339550376

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43N

> <PUBCHEM_MOLECULAR_WEIGHT>
441.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=C(CCCCC)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C(\CCCCC)/C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.339550376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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
10  15  8
10  16  8
12  18  8
12  19  8
15  21  8
16  22  8
18  26  8
19  27  8
21  24  8
22  24  8
26  28  8
27  28  8
3  34  5

$$$$