9818903
  -OEChem-04192404362D

 47 50  0     1  0  0  0  0  0999 V2000
    9.0084   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.0530    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    2.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -1.8620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6308   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3708   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0674   -1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7598   -2.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475   -1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1429    0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475   -0.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7598    0.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094   -1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -1.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7811   -2.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792   -3.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604   -3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843    0.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    1.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 25  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9818903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB9AAAHgAAAAAADCzBmAQyBsMABECYBqBSAAAiCAAkIAAIiAEOCMgMpjqEtRuGOSCmwBGIqY+YyPCO4AACAAAIAADAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]benzofuran-5-yl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]-5-benzofuranyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[2-[(2<I>R</I>)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[2-[(2R)-2-methylpyrrolidino]ethyl]benzofuran-5-yl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFHYZKCRXNRKRC-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
330.173213330

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.173213330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
1  14  8
11  12  8
12  13  8
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  9  5

$$$$