
 CHEMBL1224220

 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5378    1.4388    0.3626 C   0  0  0  0  0
   -1.3932    1.9836   -0.2093 C   0  0  0  0  0
   -0.2186    1.2342   -0.1877 C   0  0  0  0  0
   -0.2155   -0.0244    0.3971 C   0  0  0  0  0
   -1.3189   -0.5661    0.9562 N   0  0  0  0  0
   -2.4509    0.1738    0.9269 C   0  0  0  0  0
    0.9239   -0.8364    0.4581 N   0  0  0  0  0
    2.0131   -0.3734   -0.0610 C   0  0  0  0  0
    2.0987    0.8558   -0.6575 N   0  0  0  0  0
    1.0404    1.7186   -0.7634 C   0  0  0  0  0
    1.1275    2.8166   -1.2977 O   0  0  0  0  0
    3.2958   -1.1895   -0.0370 C   0  0  0  0  0
    4.3654   -0.4878   -0.6686 O   0  0  0  0  0
    5.5733   -1.2565   -0.6344 C   0  0  0  0  0
    6.6775   -0.4738   -1.3414 C   0  0  0  0  0
    7.9853   -1.2238   -1.3643 C   0  0  0  0  0
    8.2838   -2.0980   -2.4194 C   0  0  0  0  0
    9.4916   -2.7998   -2.4367 C   0  0  0  0  0
   10.4038   -2.6342   -1.3972 C   0  0  0  0  0
   10.1171   -1.7757   -0.3383 C   0  0  0  0  0
    8.9093   -1.0737   -0.3206 C   0  0  0  0  0
   11.8934   -3.4951   -1.4212 Cl  0  0  0  0  0
   -3.4755    1.9845    0.3697 H   0  0  0  0  0
   -1.4139    2.9706   -0.6629 H   0  0  0  0  0
   -3.3181   -0.2944    1.3862 H   0  0  0  0  0
    2.9922    1.1441   -1.0410 H   0  0  0  0  0
    3.1067   -2.1343   -0.5594 H   0  0  0  0  0
    3.5472   -1.3962    1.0092 H   0  0  0  0  0
    5.4067   -2.2178   -1.1354 H   0  0  0  0  0
    5.8506   -1.4497    0.4090 H   0  0  0  0  0
    6.8125    0.5013   -0.8556 H   0  0  0  0  0
    6.3658   -0.2336   -2.3662 H   0  0  0  0  0
    7.5802   -2.2345   -3.2381 H   0  0  0  0  0
    9.7146   -3.4700   -3.2627 H   0  0  0  0  0
   10.8284   -1.6469    0.4731 H   0  0  0  0  0
    8.6978   -0.4048    0.5113 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  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
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224220

>  <PubChem CID>
135899108

>  <Formula>
C16H14ClN3O2

>  <Molecular Weight>
315.757000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(N=C1)N=C(NC2=O)COCCC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC2=C(N=C1)N=C(NC2=O)COCCC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C16H14ClN3O2/c17-12-5-3-11(4-6-12)7-9-22-10-14-19-15-13(16(21)20-14)2-1-8-18-15/h1-6,8H,7,9-10H2,(H,18,19,20,21)

>  <InChI Key>
CKSXJJBTFDAELX-UHFFFAOYSA-N

