24825424
  -OEChem-05042416352D

 68 71  0     1  0  0  0  0  0999 V2000
    7.3080    2.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -0.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5388   -1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5388   -2.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4851   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851   -2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788    0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400   -3.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224   -0.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -3.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0224   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -2.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400   -3.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -1.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544    0.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8679    1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -0.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    2.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739   -0.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -4.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739    1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    3.6318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    4.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093    3.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 31  1  0  0  0  0
  3  2  1  1  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 32  1  1  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  2  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 18 47  1  0  0  0  0
 19 26  2  0  0  0  0
 19 48  1  0  0  0  0
 20 27  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 28  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
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 25 55  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABQAAAHgAQAAAADYyBmAIyxoLABACAAiRCQACCCAAhIgAIiAAGbIgMJiLEsZuEMChk0BHI6AeQ0PMOgAABAAAAAAAAAAIAAAAAAAAACQAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H37NO/c1-4-6-13-22(12-5-2)27-21-24-15-11-19-29(24,30-25-16-8-7-9-17-25)28(27)23-14-10-18-26(20-23)31-3/h7-10,13-14,16-18,20,24,30H,4-6,11-12,15,19,21H2,1-3H3/b22-13+/t24-,29+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GSTOIGLOVQJJBQ-HAZJLTIJSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
415.287514804

> <PUBCHEM_MOLECULAR_FORMULA>
C29H37NO

> <PUBCHEM_MOLECULAR_WEIGHT>
415.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=C(CCC)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC(=CC=C4)OC

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

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.287514804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  15  8
11  16  8
13  18  8
13  19  8
15  22  8
16  23  8
18  25  8
19  26  8
3  2  5
22  24  8
23  24  8
25  29  8
26  29  8
4  32  5

$$$$