70850437
  -OEChem-04262408322D

 44 47  0     0  0  0  0  0  0999 V2000
    8.1226    0.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474    1.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    1.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050    3.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5810    4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    4.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    0.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  2  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  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 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
70850437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHAAQAAAADCjBHwQ/8L7JkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-6-(2-methyl-5<I>H</I>-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl-[6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N5/c1-12-10-19-18-17(21-12)14(11-20-18)15-8-5-9-16(23-15)22-13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7H2,1H3,(H,19,20)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AFEBSJZNNFDJCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
307.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C2C(=N1)C(=CN2)C3=NC(=CC=C3)NC4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C2C(=N1)C(=CN2)C3=NC(=CC=C3)NC4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  13  8
13  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  20  8
2  12  8
2  14  8
21  22  8
3  19  8
3  20  8
4  18  8
4  21  8
5  20  8
5  22  8

$$$$