
 CHEMBL499220

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2016   -2.1532    0.5946 C   0  0  0  0  0
    2.5889   -1.7139    0.2322 C   0  0  0  0  0
    3.2972   -2.3568   -0.7839 C   0  0  0  0  0
    4.6020   -1.9610   -1.1076 C   0  0  0  0  0
    5.2636   -0.9478   -0.3938 C   0  0  0  0  0
    4.5354   -0.3226    0.6381 C   0  0  0  0  0
    3.2192   -0.6924    0.9430 C   0  0  0  0  0
    6.6551   -0.5194   -0.7103 C   0  0  0  0  0
    6.9570    0.8565   -0.7083 C   0  0  0  0  0
    8.2473    1.2957   -0.9778 C   0  0  0  0  0
    9.2587    0.4464   -1.2611 N   0  0  0  0  0
    8.9903   -0.8715   -1.2763 C   0  0  0  0  0
    7.7182   -1.4005   -1.0103 C   0  0  0  0  0
    7.5575   -2.8242   -1.0335 C   0  0  0  0  0
    7.4453   -3.9818   -1.0584 N   0  0  0  0  0
   10.0772   -1.6639   -1.6452 N   0  0  0  0  0
    8.6161    2.7055   -0.9884 C   0  0  0  0  0
    9.8001    3.3809   -1.2179 C   0  0  0  0  0
    9.5115    4.7625   -1.1085 C   0  0  0  0  0
    8.1729    4.8488   -0.8100 C   0  0  0  0  0
    7.6216    3.6102   -0.7301 O   0  0  0  0  0
    0.6927   -2.5983   -0.2669 H   0  0  0  0  0
    0.5971   -1.3017    0.9243 H   0  0  0  0  0
    1.2418   -2.8931    1.4001 H   0  0  0  0  0
    2.8400   -3.1724   -1.3408 H   0  0  0  0  0
    5.0826   -2.4712   -1.9395 H   0  0  0  0  0
    4.9862    0.4698    1.2332 H   0  0  0  0  0
    2.6942   -0.1768    1.7444 H   0  0  0  0  0
    6.1814    1.5916   -0.5068 H   0  0  0  0  0
   10.2554   -2.4366   -1.0122 H   0  0  0  0  0
   10.8876   -1.0559   -1.7411 H   0  0  0  0  0
   10.7509    2.9191   -1.4460 H   0  0  0  0  0
   10.1933    5.5917   -1.2353 H   0  0  0  0  0
    7.4960    5.6739   -0.6361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL499220

>  <PubChem CID>
24950530

>  <Formula>
C17H13N3O

>  <Molecular Weight>
275.311000

>  <IUPAC Name>
2-amino-6-(furan-2-yl)-4-(4-methylphenyl)pyridine-3-carbonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CO3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CO3

>  <InChI Std. ID>
InChI=1S/C17H13N3O/c1-11-4-6-12(7-5-11)13-9-15(16-3-2-8-21-16)20-17(19)14(13)10-18/h2-9H,1H3,(H2,19,20)

>  <InChI Key>
AMEJOZGAWPCJMA-UHFFFAOYSA-N

