6604789
  -OEChem-05082423242D

 44 47  0     1  0  0  0  0  0999 V2000
    6.6353   -0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.0183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311    2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.2245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7555    3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9617    2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105    2.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426    0.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    3.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927    4.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    3.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636    0.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5644    2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    2.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742    2.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -3.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -4.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -3.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB8AAAHgAQAAAADSzBngQ+wPPMEACoA7V3VACCgCA1AiAI2KG4ZNgIYPrAlbGUIYhglgDIycccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-methylindol-3-yl)-2-oxo-N-[(3R)-quinuclidin-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methyl-3-indolyl)-2-oxoacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3<I>R</I>)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methylindol-3-yl)-2-oxoacetamide

> <PUBCHEM_IUPAC_NAME>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methylindol-3-yl)-2-oxoacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methylindol-3-yl)-2-oxidanylidene-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-2-(1-methylindol-3-yl)-N-[(3R)-quinuclidin-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZNAPADWWBWFMCQ-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
311.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)C(=O)NC3CN4CCC3CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)C(=O)N[C@H]3CN4CCC3CC4

> <PUBCHEM_CACTVS_TPSA>
54.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.16337692

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  18  8
16  17  8
16  19  8
17  20  8
19  22  8
20  23  8
22  23  8
7  4  6
5  17  8
5  18  8

$$$$