
 CHEMBL257256

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.9933    0.7393    5.1473 C   0  0  0  0  0
    4.1347    0.5813    3.6406 C   0  0  0  0  0
    4.5695    1.8914    2.9894 C   0  0  0  0  0
    4.7510    1.6603    1.1968 S   0  0  0  0  0
    5.2967    3.2961    0.7998 C   0  0  0  0  0
    4.3790    4.2727    0.7920 N   0  0  0  0  0
    4.7983    5.5007    0.4672 C   0  0  0  0  0
    6.1154    5.7698    0.1695 C   0  0  0  0  0
    6.9705    4.6952    0.1964 C   0  0  0  0  0
    6.5930    3.4534    0.5199 N   0  0  0  0  0
    8.2914    4.9569   -0.1032 O   0  0  0  0  0
    9.0689    3.8072   -0.4501 C   0  0  0  0  0
    9.0085    3.5632   -1.9399 C   0  0  0  0  0
    9.9025    4.2138   -2.8031 C   0  0  0  0  0
    9.8241    4.0061   -4.1805 C   0  0  0  0  0
    8.8527    3.1632   -4.7157 C   0  0  0  0  0
    7.9533    2.5196   -3.8667 C   0  0  0  0  0
    8.0322    2.7170   -2.4867 C   0  0  0  0  0
   10.9353    4.8007   -5.2271 Cl  0  0  0  0  0
    3.8979    6.5692    0.4133 N   0  0  0  0  0
    2.5496    6.5856    0.6088 C   0  0  0  0  0
    1.9630    7.6681    0.5199 O   0  0  0  0  0
    1.7943    5.3246    0.9259 C   0  0  0  0  0
    3.6784   -0.2064    5.5994 H   0  0  0  0  0
    3.2453    1.4997    5.3936 H   0  0  0  0  0
    4.9451    1.0327    5.6017 H   0  0  0  0  0
    3.1731    0.2514    3.2291 H   0  0  0  0  0
    4.8681   -0.2087    3.4380 H   0  0  0  0  0
    5.5276    2.2194    3.4077 H   0  0  0  0  0
    3.8261    2.6727    3.1818 H   0  0  0  0  0
    6.4725    6.7560   -0.0932 H   0  0  0  0  0
    8.8194    2.9050    0.1222 H   0  0  0  0  0
   10.1058    4.0344   -0.1721 H   0  0  0  0  0
   10.6596    4.8830   -2.4013 H   0  0  0  0  0
    8.7890    3.0059   -5.7890 H   0  0  0  0  0
    7.1888    1.8649   -4.2781 H   0  0  0  0  0
    7.3208    2.2083   -1.8378 H   0  0  0  0  0
    4.2619    7.4852    0.1860 H   0  0  0  0  0
    1.9598    4.5691    0.1548 H   0  0  0  0  0
    0.7224    5.5453    0.9414 H   0  0  0  0  0
    2.0788    4.9522    1.9127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL257256

>  <PubChem CID>
24768446

>  <Formula>
C16H18ClN3O2S

>  <Molecular Weight>
351.849000

>  <IUPAC Name>
N-[6-[(3-chlorophenyl)methoxy]-2-propylsulfanylpyrimidin-4-yl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCSC1=NC(=CC(=N1)OCC2=CC(=CC=C2)Cl)NC(=O)C

>  <Isomeric SMILES>
CCCSC1=NC(=CC(=N1)OCC2=CC(=CC=C2)Cl)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C16H18ClN3O2S/c1-3-7-23-16-19-14(18-11(2)21)9-15(20-16)22-10-12-5-4-6-13(17)8-12/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,19,20,21)

>  <InChI Key>
AESHNCRRLLSPTG-UHFFFAOYSA-N

