
 CHEMBL205571

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.6383   -1.4382   -0.9639 C   0  0  0  0  0
    1.9304   -0.7685   -0.6040 C   0  0  0  0  0
    2.0035    0.6162   -0.5245 C   0  0  0  0  0
    3.2164    1.2011   -0.1849 C   0  0  0  0  0
    4.3185    0.3882    0.0683 C   0  0  0  0  0
    4.1872   -0.9997   -0.0204 C   0  0  0  0  0
    2.9926   -1.5696   -0.3559 N   0  0  0  0  0
    5.3264   -1.9148    0.2505 C   0  0  0  0  0
    6.5158   -1.3684    0.5899 N   0  0  0  0  0
    7.5229   -2.2226    0.8409 C   0  0  0  0  0
    7.3956   -3.5874    0.7686 C   0  0  0  0  0
    6.1505   -4.0559    0.4131 C   0  0  0  0  0
    5.1152   -3.2414    0.1545 N   0  0  0  0  0
    5.8971   -5.8238    0.3004 S   0  0  0  0  0
    4.2271   -5.9234   -0.3161 C   0  0  0  0  0
    3.9855   -5.9459   -1.6932 C   0  0  0  0  0
    2.6754   -6.0189   -2.1775 C   0  0  0  0  0
    1.6005   -6.0779   -1.2833 C   0  0  0  0  0
    1.8417   -6.0671    0.0926 C   0  0  0  0  0
    3.1510   -5.9931    0.5746 C   0  0  0  0  0
   -0.0421   -6.1711   -1.8110 Cl  0  0  0  0  0
    2.4534   -6.0412   -3.8925 Cl  0  0  0  0  0
    0.7690   -2.5225   -1.0398 H   0  0  0  0  0
    0.2768   -1.0713   -1.9295 H   0  0  0  0  0
   -0.1160   -1.2373   -0.1969 H   0  0  0  0  0
    1.1328    1.2321   -0.7245 H   0  0  0  0  0
    3.3061    2.2813   -0.1159 H   0  0  0  0  0
    5.2706    0.8378    0.3352 H   0  0  0  0  0
    8.4678   -1.7610    1.1130 H   0  0  0  0  0
    8.2281   -4.2443    0.9799 H   0  0  0  0  0
    4.8165   -5.8913   -2.3919 H   0  0  0  0  0
    1.0152   -6.1077    0.7974 H   0  0  0  0  0
    3.3222   -5.9699    1.6484 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  7  1  0  0  0
  2  3  2  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  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205571

>  <PubChem CID>
11382452

>  <Formula>
C16H11Cl2N3S

>  <Molecular Weight>
348.245000

>  <IUPAC Name>
4-(3,4-dichlorophenyl)sulfanyl-2-(6-methylpyridin-2-yl)pyrimidine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC(=N1)C2=NC=CC(=N2)SC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC1=CC=CC(=N1)C2=NC=CC(=N2)SC3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C16H11Cl2N3S/c1-10-3-2-4-14(20-10)16-19-8-7-15(21-16)22-11-5-6-12(17)13(18)9-11/h2-9H,1H3

>  <InChI Key>
ROXGFQYZOZRHGK-UHFFFAOYSA-N

