10782206
  -OEChem-05142401222D

 36 38  0     1  0  0  0  0  0999 V2000
    3.3958    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    3.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    1.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3958    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571   -0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -0.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    0.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
 18  6  1  6  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10782206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMYAAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgBAAAAHwAQAAAADCzhmBYCBoBABACAAgBAAAACCAAgIAAAiIAECIgMJiKEsBuCOCCk0BEIqAfw8P0OwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-[4-(trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl]propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-[4-(trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl]-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-[4-(trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl]propan-2-amine

> <PUBCHEM_IUPAC_NAME>
(2R)-1-[4-(trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl]propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-[4-(trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl]propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-1-methyl-2-[4-(trifluoromethyl)-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-8-yl]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16F3NO2/c1-7(18)6-10-8-2-4-20-13(8)11(14(15,16)17)9-3-5-19-12(9)10/h7H,2-6,18H2,1H3/t7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KMWGSFWAZUVTCM-SSDOTTSWSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
287.11331324

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
287.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=C2CCOC2=C(C3=C1OCC3)C(F)(F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC1=C2CCOC2=C(C3=C1OCC3)C(F)(F)F)N

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.11331324

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
18  6  6
7  10  8
7  8  8
8  11  8
9  10  8
9  12  8

$$$$