54840
  -OEChem-05241301222D

 42 42  0     1  0  0  0  0  0999 V2000
    3.0680    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  4  2  1  1  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADBThmAYyBoLABACAAiBCAAACCAAgIAAIiIAOCIgMJiKEsRqGOCCm0BEIqAeQwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[(3R)-3-(2-methylphenoxy)-3-phenyl-propyl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LUCXVPAZUDVVBT-UNTBIKODSA-N

> <PUBCHEM_EXACT_MASS>
291.138992

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
291.81568

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.138992

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  17  8
12  15  8
13  15  8
14  19  8
17  20  8
19  20  8
4  2  5
6  10  8
6  9  8
8  11  8
8  14  8
9  12  8

$$$$