123696
  -OEChem-05102418252D

 49 50  0     1  0  0  0  0  0999 V2000
    8.0785    2.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -0.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387    3.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549    2.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    3.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225    3.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  3  2  1  1  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAHgAAAAAADSzBmAYyBoMABACAAiBCAAACCAAgIAAIiAAOCIgMJiKEsRuEMCAkwBGIqAeQ0PMOgAABAAAYAAAQAAaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-tetralin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>)-5-methoxy-1-methyl-<I>N</I>,<I>N</I>-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,2S)-5-methoxy-1-methyl-tetralin-2-yl]-dipropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTOJYCTUJJHANF-PBHICJAKSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
275.224914549

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29NO

> <PUBCHEM_MOLECULAR_WEIGHT>
275.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)[C@H]1CCC2=C([C@H]1C)C=CC=C2OC

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.224914549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  16  8
13  17  8
16  17  8
3  2  5
4  9  5
7  12  8
7  8  8
8  13  8

$$$$