
 CHEMBL1224070

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.6808   -1.7422   -1.4341 C   0  0  0  0  0
   -0.9638   -1.9947   -2.7739 C   0  0  0  0  0
    0.0647   -1.9687   -3.7135 C   0  0  0  0  0
    1.3761   -1.6958   -3.3096 C   0  0  0  0  0
    1.6754   -1.4471   -1.9597 C   0  0  0  0  0
    0.6299   -1.4679   -1.0283 C   0  0  0  0  0
    2.9894   -1.2035   -1.6473 O   0  0  0  0  0
    3.3060   -0.9516   -0.2794 C   0  0  0  0  0
    4.8076   -0.7347   -0.1416 C   0  0  0  0  0
    5.6055   -1.9869   -0.4892 C   0  0  0  0  0
    7.0048   -1.7498   -0.2241 O   0  0  0  0  0
    7.4713   -2.0356    1.0145 C   0  0  0  0  0
    6.7508   -2.5298    1.9612 N   0  0  0  0  0
    7.3972   -2.7733    3.1805 C   0  0  0  0  0
    8.7368   -2.4801    3.4013 C   0  0  0  0  0
    9.3101   -2.7480    4.6420 C   0  0  0  0  0
    8.5143   -3.3150    5.6309 C   0  0  0  0  0
    7.1861   -3.5821    5.3307 C   0  0  0  0  0
    6.6118   -3.3204    4.1332 N   0  0  0  0  0
    9.4939   -1.8966    2.2890 C   0  0  0  0  0
   10.6736   -1.5880    2.4033 O   0  0  0  0  0
    8.7905   -1.7242    1.1295 N   0  0  0  0  0
    2.6079   -1.6768   -4.5240 Cl  0  0  0  0  0
   -1.4815   -1.7601   -0.6982 H   0  0  0  0  0
   -1.9829   -2.2107   -3.0853 H   0  0  0  0  0
   -0.1588   -2.1633   -4.7594 H   0  0  0  0  0
    0.7978   -1.2775    0.0267 H   0  0  0  0  0
    3.0041   -1.8000    0.3460 H   0  0  0  0  0
    2.7916   -0.0427    0.0553 H   0  0  0  0  0
    5.0374   -0.4167    0.8817 H   0  0  0  0  0
    5.1338    0.0797   -0.8003 H   0  0  0  0  0
    5.5209   -2.2114   -1.5578 H   0  0  0  0  0
    5.2452   -2.8696    0.0521 H   0  0  0  0  0
   10.3567   -2.5226    4.8303 H   0  0  0  0  0
    8.9184   -3.5455    6.6110 H   0  0  0  0  0
    6.5257   -4.0285    6.0699 H   0  0  0  0  0
    9.2657   -1.3279    0.3342 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  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 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224070

>  <PubChem CID>
135899171

>  <Formula>
C16H14ClN3O3

>  <Molecular Weight>
331.756000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C(=C1)OCCCOC2=NC3=C(C=CC=N3)C(=O)N2)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)OCCCOC2=NC3=C(C=CC=N3)C(=O)N2)Cl

>  <InChI Std. ID>
InChI=1S/C16H14ClN3O3/c17-12-6-1-2-7-13(12)22-9-4-10-23-16-19-14-11(15(21)20-16)5-3-8-18-14/h1-3,5-8H,4,9-10H2,(H,18,19,20,21)

>  <InChI Key>
JAETYFQMGNCXCJ-UHFFFAOYSA-N

