69886287
  -OEChem-04262410572D

 43 44  0     1  0  0  0  0  0999 V2000
    3.4030   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  7  2  1  6  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69886287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABgAAAHgAQAAAADSjBngQ+gJLIEAC4BzV3VACCgCAxAiAI2KE4ZJgIoHrA0ZGEIAhglgDIyA8YiACOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-2-amino-N-[1-cyano-2-(2-methyl-4-pyridyl)ethyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-2-amino-N-[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>)-2-amino-<I>N</I>-[1-cyano-2-(2-methylpyridin-4-yl)ethyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-2-amino-N-[1-cyano-2-(2-methylpyridin-4-yl)ethyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-2-azanyl-N-[1-cyano-2-(2-methylpyridin-4-yl)ethyl]cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-2-amino-N-[1-cyano-2-(2-methyl-4-pyridyl)ethyl]cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4O/c1-11-8-12(6-7-19-11)9-13(10-17)20-16(21)14-4-2-3-5-15(14)18/h6-8,13-15H,2-5,9,18H2,1H3,(H,20,21)/t13?,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXVJACPEIPQHLI-DMJDIKPUSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
286.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=CC(=C1)CC(C#N)NC(=O)C2CCCCC2N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=CC(=C1)CC(C#N)NC(=O)[C@@H]2CCCC[C@@H]2N

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  14  3
15  17  8
15  18  8
17  19  8
18  20  8
7  2  6
4  19  8
4  20  8
6  12  6

$$$$