25126798
  -OEChem-04252423282D

 41 44  0     1  0  0  0  0  0999 V2000
    3.3660    0.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239    3.1231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3779    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    2.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    3.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    3.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    2.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    2.1144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    4.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    4.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    4.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    3.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  2  0  0  0  0
  4 16  3  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  1  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25126798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAeLEAAAsAAAAAAAAAFgB/gAAHAAYAAAADSjBHwQ9sN7JkACyBzZnZACShCmxgqAZ2aA4ZJiIqOLA2dGEpAhomALIyC8QgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-cyclopentyl-3-[4-(7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_NAME>
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HFNKQEVNSGCOJV-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
306.15929460

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N6

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.15929460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  14  8
1  2  8
10  13  5
14  15  8
15  17  8
18  19  8
19  20  8
19  21  8
2  17  8
21  22  8
3  18  8
3  23  8
5  20  8
5  22  8
6  20  8
6  23  8

$$$$