71129
  -OEChem-05092405342D

 37 38  0     1  0  0  0  0  0999 V2000
    2.9230    2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5411    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  4  2  1  6  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAHgAQAAAADDzhmAYyAILABACAAiBCAAACAAAgAAAIiIAIAIgKICKAkRGHIAAkkACYiAeQ0OMOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-N-ethyl-2-phenyl-1-[(2R)-tetrahydrofuran-2-yl]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-N-ethyl-1-[(2R)-2-oxolanyl]-2-phenylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-<I>N</I>-ethyl-1-[(2<I>R</I>)-oxolan-2-yl]-2-phenylethanamine

> <PUBCHEM_IUPAC_NAME>
(1R)-N-ethyl-1-[(2R)-oxolan-2-yl]-2-phenylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-N-ethyl-1-[(2R)-oxolan-2-yl]-2-phenyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[(1R)-2-phenyl-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21NO/c1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOFCLOLKFGSRTG-ZIAGYGMSSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
219.162314293

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21NO

> <PUBCHEM_MOLECULAR_WEIGHT>
219.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(CC1=CC=CC=C1)C2CCCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN[C@H](CC1=CC=CC=C1)[C@H]2CCCO2

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.162314293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
4  2  6
3  17  5
9  11  8
9  12  8

$$$$