68738902
  -OEChem-04232411082D

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    7.1962    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68738902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
574

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADQDhmgY/sJPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGWIYhqlgLIyecYicCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34N4O3/c1-3-22(20-9-6-5-7-10-20)25(31)29-16-14-28(15-17-29)23-12-11-21(19-27-23)24(30)26-13-8-18-32-4-2/h5-7,9-12,19,22H,3-4,8,13-18H2,1-2H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BFOAKMQCEUMMSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
438.26309096

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
438.6

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

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

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.26309096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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

$$$$