71353
  -OEChem-04262412012D

 46 48  0     1  0  0  0  0  0999 V2000
    5.4641    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  3  2  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71353

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAAAAAADCzhmAYyBsMABACAAiBCAACCCAAgIAAIiAAODIgMJiKEsRuGOCjmwBEIqAeQwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-N,N-dimethyl-3-(1-naphthyloxy)-1-phenyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-N,N-dimethyl-3-(1-naphthalenyloxy)-1-phenyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-<I>N</I>,<I>N</I>-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[(1S)-3-(1-naphthoxy)-1-phenyl-propyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
USRHYDPUVLEVMC-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
305.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  14  8
11  12  8
11  17  8
12  15  8
12  18  8
13  16  8
14  16  8
15  19  8
15  21  8
17  20  8
18  22  8
19  20  8
3  2  5
21  23  8
22  23  8
5  10  8
5  9  8
9  13  8

$$$$