69707199
  -OEChem-05102408562D

 45 47  0     0  0  0  0  0  0999 V2000
    4.5981    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgAQAAAADAjBngQ+wJLIEAC4BzV3VACigCAxAiAI2KE4ZJgIoHLAlZGEIAhglADIyA8YicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N-(o-tolyl)acetamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O/c1-14-4-2-3-5-18(14)24-19(25)12-16-8-11-23-20(17(16)13-21)15-6-9-22-10-7-15/h2-6,8,11,22H,7,9-10,12H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TYLVBBVJJPZVDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
332.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C#N

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
12  13  8
13  15  8
15  16  8
18  19  8
18  21  8
19  22  8
21  24  8
22  25  8
24  25  8
3  11  8
3  16  8

$$$$