60835
  -OEChem-05062402552D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6551   -2.0857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    3.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -3.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -3.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  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 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAADB1AAAHgQQAAAADBTl2AayB8LABAiEAiBCAAADCIAgKBBIiJgOCIgMJiKksRqGOCCm0BEoqAeQwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-N-methyl-3-(1-naphthalenyloxy)-3-thiophen-2-yl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-<I>N</I>-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[(3S)-3-(1-naphthoxy)-3-(2-thienyl)propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZEUITGRIYCTCEM-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
297.11873540

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
297.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
49.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.11873540

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  7  8
10  14  8
10  16  8
11  17  8
12  15  8
13  20  8
14  15  8
16  21  8
17  18  8
4  2  6
20  21  8
7  11  8
8  12  8
8  9  8
9  10  8
9  13  8

$$$$