60698
  -OEChem-04262414372D

 52 55  0     0  0  0  0  0  0999 V2000
    2.0000    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    4.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    5.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    5.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  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
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  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
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 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
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 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 27  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 49  1  0  0  0  0
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 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAAAB8AAAHgAAAAAADCzhmgY9tJMIFECoArt39AKCiC01MiAJyAHePMiOZnKE/T+XOSjsxxOYqaeYl4IOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2-phenylethyl)-4-piperidyl]-N-pyrazin-2-yl-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-phenylethyl)-4-piperidinyl]-N-(2-pyrazinyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(2-phenylethyl)piperidin-4-yl]-<I>N</I>-pyrazin-2-ylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-yl-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-phenethyl-4-piperidyl)-N-pyrazin-2-yl-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
BJZZDOLVVLWFHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
376.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N(C2=NC=CN=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N(C2=NC=CN=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14  18  8
16  19  8
16  20  8
17  21  8
19  23  8
2  17  8
2  28  8
20  24  8
21  27  8
22  26  8
23  25  8
24  25  8
27  28  8
5  14  8
5  22  8
6  18  8
6  26  8

$$$$