
 CHEMBL1829153

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.7730    0.4255    0.1315 C   0  0  0  0  0
    2.2701    0.3695    0.0836 C   0  0  0  0  0
    2.9363    1.5401    0.0741 N   0  0  0  0  0
    4.2749    1.4544    0.0378 C   0  0  0  0  0
    5.0130    0.3423    0.0116 N   0  0  0  0  0
    4.2997   -0.7930    0.0251 C   0  0  0  0  0
    2.9224   -0.8467    0.0629 C   0  0  0  0  0
    5.0768   -1.9899   -0.0125 C   0  0  0  0  0
    5.7208   -3.0033   -0.0603 C   0  0  0  0  0
    6.4816   -4.2116   -0.1432 C   0  0  0  0  0
    7.8581   -4.1576   -0.3656 C   0  0  0  0  0
    8.5967   -5.3387   -0.4758 C   0  0  0  0  0
    7.9642   -6.5847   -0.3696 C   0  0  0  0  0
    6.5847   -6.6299   -0.1292 C   0  0  0  0  0
    5.8465   -5.4485   -0.0192 C   0  0  0  0  0
    8.7610   -7.8593   -0.4986 C   0  0  0  0  0
    9.3044   -8.3303    0.8468 C   0  0  0  0  0
   10.1133   -9.5854    0.6854 C   0  0  0  0  0
   10.3440  -10.1922   -0.3467 O   0  0  0  0  0
   10.6043  -10.0244    1.8606 O   0  0  0  0  0
    5.1265    2.9333    0.0235 Cl  0  0  0  0  0
    0.3436   -0.1506   -0.6943 H   0  0  0  0  0
    0.4185    1.4575    0.0445 H   0  0  0  0  0
    0.4119    0.0174    1.0805 H   0  0  0  0  0
    2.3865   -1.7872    0.0718 H   0  0  0  0  0
    8.3629   -3.1989   -0.4619 H   0  0  0  0  0
    9.6681   -5.2784   -0.6553 H   0  0  0  0  0
    6.0734   -7.5854   -0.0353 H   0  0  0  0  0
    4.7752   -5.5027    0.1567 H   0  0  0  0  0
    9.5830   -7.7024   -1.2094 H   0  0  0  0  0
    8.1314   -8.6383   -0.9486 H   0  0  0  0  0
    8.4793   -8.5378    1.5376 H   0  0  0  0  0
    9.9480   -7.5606    1.2878 H   0  0  0  0  0
   11.1074  -10.8321    1.6242 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 25  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829153

>  <PubChem CID>
54757622

>  <Formula>
C16H13ClN2O2

>  <Molecular Weight>
300.742000

>  <IUPAC Name>
3-[4-[2-(2-chloro-6-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC(=NC(=C1)C#CC2=CC=C(C=C2)CCC(=O)O)Cl

>  <Isomeric SMILES>
CC1=NC(=NC(=C1)C#CC2=CC=C(C=C2)CCC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C16H13ClN2O2/c1-11-10-14(19-16(17)18-11)8-6-12-2-4-13(5-3-12)7-9-15(20)21/h2-5,10H,7,9H2,1H3,(H,20,21)

>  <InChI Key>
BNLHRAHBMGBALX-UHFFFAOYSA-N

