68739742
  -OEChem-05102414412D

 72 74  0     1  0  0  0  0  0999 V2000
    5.4641   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    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    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.5000    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
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6182    9.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68739742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADQDhmgY/sJPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGWIYhulgLIyecYicCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38N4O3/c1-3-5-19-34-20-9-14-28-26(32)23-12-13-25(29-21-23)30-15-17-31(18-16-30)27(33)24(4-2)22-10-7-6-8-11-22/h6-8,10-13,21,24H,3-5,9,14-20H2,1-2H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
JDFDFYFISNZCNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
466.29439109

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
466.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C(CC)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C(CC)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.29439109

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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

$$$$