69707402
  -OEChem-05211313052D

 42 44  0     0  0  0  0  0  0999 V2000
    5.4641   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHgAQAAAADAjBngQ8wJLIEAC4BzV3VACigCAxAiAI2KE4ZJgIoPLAlZGEIAhglADIyA8ciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O/c20-13-16-4-1-2-6-17(16)23-18(24)12-15-5-3-9-22-19(15)14-7-10-21-11-8-14/h1-7,9,21H,8,10-12H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IWYSDMNJBZDVCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
318.148061

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
318.37242

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C#N

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.148061

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  14  8
14  16  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
3  10  8
3  17  8

$$$$