68742107
  -OEChem-04252413452D

 63 65  0     1  0  0  0  0  0999 V2000
    5.4641   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 27  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 56  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
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 28 29  1  0  0  0  0
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 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68742107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADQDhmgY/sJPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGUIYhqlgLIyecYicCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methoxypropyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methoxypropyl)-6-[4-(1-oxo-2-phenylbutyl)-1-piperazinyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methoxypropyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-methoxypropyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methoxypropyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-methoxypropyl)-6-[4-(2-phenylbutanoyl)piperazino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32N4O3/c1-3-21(19-8-5-4-6-9-19)24(30)28-15-13-27(14-16-28)22-11-10-20(18-26-22)23(29)25-12-7-17-31-2/h4-6,8-11,18,21H,3,7,12-17H2,1-2H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HTLBJNUPWPCNFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
424.24744090

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCOC

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.24744090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  3
15  18  8
16  19  8
16  20  8
18  21  8
19  24  8
20  25  8
21  22  8
22  23  8
24  26  8
25  26  8
6  15  8
6  23  8

$$$$