69354201
  -OEChem-04182405422D

 63 65  0     1  0  0  0  0  0999 V2000
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    5.4641   -2.5000    0.0000 O   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
    7.1962   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    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
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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    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5560    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
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  3 46  1  0  0  0  0
  4  7  1  0  0  0  0
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  4 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69354201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCjBngQ+gJLIEACoAzV3VACCgCA3AiAI2KG4ZNgIYHLAlbGUIQhglgDIyYcci4AOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2,N4-bis(1-methyl-3-phenyl-propyl)pyridine-2,4-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N2,N4-bis(4-phenylbutan-2-yl)pyridine-2,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>,4-<I>N</I>-bis(4-phenylbutan-2-yl)pyridine-2,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
2-N,4-N-bis(4-phenylbutan-2-yl)pyridine-2,4-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2,N4-bis(4-phenylbutan-2-yl)pyridine-2,4-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N'-bis(1-methyl-3-phenyl-propyl)lutidinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H31N3O2/c1-20(13-15-22-9-5-3-6-10-22)29-26(31)24-17-18-28-25(19-24)27(32)30-21(2)14-16-23-11-7-4-8-12-23/h3-12,17-21H,13-16H2,1-2H3,(H,29,31)(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VJJOISLUFDTWIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
429.24162724

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)C2=CC(=NC=C2)C(=O)NC(C)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)C2=CC(=NC=C2)C(=O)NC(C)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.24162724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  20  8
14  21  8
15  22  8
15  23  8
18  24  8
18  25  8
19  24  8
20  26  8
21  27  8
22  28  8
23  29  8
25  32  8
26  30  8
27  30  8
28  31  8
29  31  8
5  19  8
5  32  8
6  12  3
7  13  3

$$$$