70282222
  -OEChem-05102411432D

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    8.9282    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70282222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADCjBmgQ8gJLIEACoAjF3VACCgCAxAiAI2KE4ZJgIIPLAkZGEIAhglgDIyAcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyl-N-[4-(3-pyridyl)-1-[3-(3-pyridyl)propyl]butyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,7-bis(3-pyridinyl)heptan-4-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,7-dipyridin-3-ylheptan-4-yl)-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-(1,7-dipyridin-3-ylheptan-4-yl)-3-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,7-dipyridin-3-ylheptan-4-yl)-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-N-[4-(3-pyridyl)-1-[3-(3-pyridyl)propyl]butyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H31N3O/c30-26(17-16-22-8-2-1-3-9-22)29-25(14-4-10-23-12-6-18-27-20-23)15-5-11-24-13-7-19-28-21-24/h1-3,6-9,12-13,18-21,25H,4-5,10-11,14-17H2,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QIYVWGXDHKGANP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
401.246712621

> <PUBCHEM_MOLECULAR_FORMULA>
C26H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(=O)NC(CCCC2=CN=CC=C2)CCCC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCC(=O)NC(CCCC2=CN=CC=C2)CCCC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
54.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.246712621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  17  8
14  19  8
15  18  8
15  20  8
17  22  8
18  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
28  30  8
29  30  8
3  19  8
3  26  8
4  20  8
4  27  8

$$$$