24825428
  -OEChem-05032422502D

 60 63  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  2  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
    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
    6.5878   -0.1561    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
    6.0000   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.9651    0.0000 C   0  0  3  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
    4.5000   -1.8311    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
    3.5000   -1.8311    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
    6.9479    1.5381    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
    3.0000   -2.6971    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
    6.6389    2.4892    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
    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
    2.0000   -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
    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
    7.0019    0.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -2.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.4090    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
    4.8858    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544    1.4092    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
    2.8923   -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
    4.3852    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    2.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    3.2868    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
    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
   10.6739    2.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  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  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  2  0  0  0  0
 17 47  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 19 25  2  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABQAAAHAAQAAAADYiBGAAywILAAACAAiRCQACCAAAhAgAIiAAAZIgIICLAkZGEIAhgkADIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,6aR)-5-(1-methylpentyl)-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6aR)-5-hexan-2-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-hexan-2-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-hexan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,6aR)-5-hexan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N/c1-3-4-12-20(2)24-19-22-15-11-18-26(22,27-23-16-9-6-10-17-23)25(24)21-13-7-5-8-14-21/h5-10,13-14,16-17,20,22,27H,3-4,11-12,15,18-19H2,1-2H3/t20?,22-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQYQZKJQEBBBBS-PJISVWDJSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
359.261300057

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N

> <PUBCHEM_MOLECULAR_WEIGHT>
359.5

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

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

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.261300057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  1  5
10  14  3
11  16  8
11  17  8
13  18  8
13  19  8
16  21  8
17  22  8
18  24  8
19  25  8
21  23  8
22  23  8
24  27  8
25  27  8
3  28  5

$$$$