69706233
  -OEChem-04262414512D

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    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.5250    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
    4.1306    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
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 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69706233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCAxAiAI2KE4ZJgIIPLAlZGEIAhglADIyAcciICOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-dimethylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-14-5-6-15(2)18(12-14)23-19(24)13-17-4-3-9-22-20(17)16-7-10-21-11-8-16/h3-7,9,12,21H,8,10-11,13H2,1-2H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XBBGDYWCEYKYGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
321.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
13  16  8
15  17  8
15  19  8
16  18  8
17  21  8
19  20  8
20  22  8
21  22  8
3  18  8
3  9  8
9  11  8

$$$$