57539020
  -OEChem-04262409062D

 53 57  0     1  0  0  0  0  0999 V2000
    9.7619    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3455   -2.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7990    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619   -0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7619    0.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3455   -0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2917   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2917   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    1.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529   -0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577   -0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607   -0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5607   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  8  4  1  1  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57539020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB/gAAHgAQAAAADCzBnwQz1vfJlECoA6dydACCiC2lMqAJmaE+fNiMbr7M/ZuWOSju9hPI6aeYyKCOAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-2-(benzofuran-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-2-(2-benzofuranyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,4<I>R</I>)-2-(1<I>H</I>-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(1-benzofuran-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2-(1-benzofuran-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-piperidin-4-yl]-2-(1-benzofuran-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-2-(benzofuran-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O2/c1-27-11-10-16(13-20(27)23-25-18-7-3-4-8-19(18)26-23)24-22(28)14-17-12-15-6-2-5-9-21(15)29-17/h2-9,12,16,20H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)/t16-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MXUSTNFCHPNGCK-OXQOHEQNSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
388.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC5=CC=CC=C5O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC5=CC=CC=C5O4

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
15  18  8
16  19  8
18  21  8
19  22  8
2  20  8
2  25  8
20  23  8
21  22  8
23  24  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  4  5
5  12  8
5  15  8
6  12  8
6  16  8
7  30  5

$$$$