
 CHEMBL1224221

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.6812   -0.5310    2.6263 C   0  0  0  0  0
    3.0311    0.0323    1.2758 C   0  0  0  0  0
    3.5619    1.3304    1.1995 C   0  0  0  0  0
    3.9116    1.8911   -0.0286 C   0  0  0  0  0
    3.7369    1.1617   -1.1990 C   0  0  0  0  0
    3.2153   -0.1298   -1.1407 C   0  0  0  0  0
    2.8634   -0.7124    0.0898 C   0  0  0  0  0
    2.2955   -2.1116    0.0865 C   0  0  0  0  0
    0.7804   -2.1273   -0.1053 C   0  0  0  0  0
    0.3369   -3.4860   -0.0474 O   0  0  0  0  0
   -1.0659   -3.5915   -0.2877 C   0  0  0  0  0
   -1.5003   -5.0431   -0.1674 C   0  0  0  0  0
   -2.7150   -5.4039   -0.4200 N   0  0  0  0  0
   -3.0228   -6.7645   -0.2823 C   0  0  0  0  0
   -2.0930   -7.7170    0.1128 C   0  0  0  0  0
   -2.4733   -9.0526    0.2239 C   0  0  0  0  0
   -3.7889   -9.3931   -0.0688 C   0  0  0  0  0
   -4.6573   -8.3823   -0.4569 C   0  0  0  0  0
   -4.3042   -7.0809   -0.5688 N   0  0  0  0  0
   -0.7296   -7.2598    0.3940 C   0  0  0  0  0
    0.1531   -8.0314    0.7479 O   0  0  0  0  0
   -0.5230   -5.9178    0.2299 N   0  0  0  0  0
    2.8036    0.2162    3.4177 H   0  0  0  0  0
    3.3348   -1.3759    2.8652 H   0  0  0  0  0
    1.6369   -0.8571    2.6481 H   0  0  0  0  0
    3.7098    1.9174    2.1037 H   0  0  0  0  0
    4.3224    2.8963   -0.0695 H   0  0  0  0  0
    4.0099    1.5958   -2.1571 H   0  0  0  0  0
    3.0894   -0.6869   -2.0672 H   0  0  0  0  0
    2.5647   -2.6465    1.0050 H   0  0  0  0  0
    2.7691   -2.7009   -0.7104 H   0  0  0  0  0
    0.5129   -1.6942   -1.0766 H   0  0  0  0  0
    0.2818   -1.5516    0.6831 H   0  0  0  0  0
   -1.3028   -3.2399   -1.2978 H   0  0  0  0  0
   -1.6239   -3.0027    0.4485 H   0  0  0  0  0
   -1.7568   -9.8096    0.5309 H   0  0  0  0  0
   -4.1307  -10.4201    0.0022 H   0  0  0  0  0
   -5.6950   -8.5988   -0.6968 H   0  0  0  0  0
    0.4070   -5.5495    0.3989 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224221

>  <PubChem CID>
135899153

>  <Formula>
C17H17N3O2

>  <Molecular Weight>
295.342000

>  <IUPAC Name>
2-[2-(2-methylphenyl)ethoxymethyl]-3H-pyrido[2,3-d]pyrimidin-4-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1CCOCC2=NC3=C(C=CC=N3)C(=O)N2

>  <Isomeric SMILES>
CC1=CC=CC=C1CCOCC2=NC3=C(C=CC=N3)C(=O)N2

>  <InChI Std. ID>
InChI=1S/C17H17N3O2/c1-12-5-2-3-6-13(12)8-10-22-11-15-19-16-14(17(21)20-15)7-4-9-18-16/h2-7,9H,8,10-11H2,1H3,(H,18,19,20,21)

>  <InChI Key>
CBZXOMYALABZPC-UHFFFAOYSA-N

