
 SCHEMBL2520891

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.6980    0.2915    0.6432 C   0  0  0  0  0
    2.2019    0.0495    0.5044 C   0  0  0  0  0
    3.0172    1.1906    1.1214 C   0  0  0  0  0
    4.2711    0.5159    1.6334 C   0  0  0  0  0
    5.2688    1.1490    1.9412 O   0  0  0  0  0
    4.0042   -0.8542    1.7235 N   0  0  0  0  0
    2.6554   -1.1626    1.3216 C   0  0  0  0  0
    4.8986   -1.8072    2.2597 C   0  0  0  0  0
    6.1483   -1.4171    2.5787 N   0  0  0  0  0
    7.0064   -2.3262    3.1004 C   0  0  0  0  0
    6.6801   -3.6504    3.3286 C   0  0  0  0  0
    5.3958   -4.0576    2.9966 C   0  0  0  0  0
    4.4975   -3.1304    2.4580 C   0  0  0  0  0
    7.6215   -4.5634    3.8929 C   0  0  0  0  0
    8.4069   -5.3333    4.3765 C   0  0  0  0  0
    9.3341   -6.2501    4.9598 C   0  0  0  0  0
   10.5168   -5.8059    5.5361 C   0  0  0  0  0
   11.4333   -6.6237    6.1090 N   0  0  0  0  0
   11.1511   -7.9447    6.1040 C   0  0  0  0  0
    9.9988   -8.4844    5.5539 C   0  0  0  0  0
    9.0751   -7.6186    4.9716 C   0  0  0  0  0
    2.5589   -0.1284   -0.9810 C   0  0  0  0  0
    0.4092    0.4250    1.6917 H   0  0  0  0  0
    0.1255   -0.5545    0.2471 H   0  0  0  0  0
    0.3926    1.1916    0.0985 H   0  0  0  0  0
    2.5097    1.6479    1.9780 H   0  0  0  0  0
    3.2730    1.9656    0.3929 H   0  0  0  0  0
    2.6165   -2.0805    0.7256 H   0  0  0  0  0
    2.0548   -1.2912    2.2302 H   0  0  0  0  0
    7.9916   -1.9328    3.3354 H   0  0  0  0  0
    5.0807   -5.0852    3.1561 H   0  0  0  0  0
    3.4971   -3.4698    2.2195 H   0  0  0  0  0
   10.7733   -4.7501    5.5578 H   0  0  0  0  0
   11.9001   -8.5796    6.5694 H   0  0  0  0  0
    9.8238   -9.5540    5.5785 H   0  0  0  0  0
    8.1634   -8.0146    4.5337 H   0  0  0  0  0
    3.6307   -0.3054   -1.1232 H   0  0  0  0  0
    2.2903    0.7634   -1.5584 H   0  0  0  0  0
    2.0219   -0.9799   -1.4141 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 14 15  3  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2520891

>  <PubChem CID>
53493491

>  <Formula>
C18H17N3O

>  <Molecular Weight>
291.354000

>  <IUPAC Name>
4,4-dimethyl-1-[5-(2-pyridin-3-ylethynyl)pyridin-2-yl]pyrrolidin-2-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CC(=O)N(C1)C2=NC=C(C=C2)C#CC3=CN=CC=C3)C

>  <Isomeric SMILES>
CC1(CC(=O)N(C1)C2=NC=C(C=C2)C#CC3=CN=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C18H17N3O/c1-18(2)10-17(22)21(13-18)16-8-7-15(12-20-16)6-5-14-4-3-9-19-11-14/h3-4,7-9,11-12H,10,13H2,1-2H3

>  <InChI Key>
AJZOJMKFJGGDFM-UHFFFAOYSA-N

