
 CHEMBL338723

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.9097    6.6676   -0.3845 C   0  0  0  0  0
    3.4089    6.4239   -0.3144 C   0  0  0  0  0
    3.7266    4.9932    0.1396 C   0  0  0  0  0
    5.2400    4.7369    0.1827 C   0  0  0  0  0
    5.9029    5.4789    1.3458 C   0  0  0  0  0
    6.6265    6.4581    1.1819 O   0  0  0  0  0
    5.6062    5.0457    2.6072 N   0  0  0  0  0
    5.5538    2.9368    0.3418 S   0  0  0  0  0
    7.3171    2.9929    0.1467 C   0  0  0  0  0
    7.7774    3.1255   -1.1066 N   0  0  0  0  0
    9.1235    3.1765   -1.1763 C   0  0  0  0  0
    9.9754    3.1107   -0.0857 C   0  0  0  0  0
   11.2644    3.1917   -0.6303 C   0  0  0  0  0
   11.2613    3.2661   -1.9599 N   0  0  0  0  0
    9.9361    3.2698   -2.3075 N   0  0  0  0  0
    9.5683    3.3338   -3.6860 C   0  0  0  0  0
   10.5752    3.2734   -4.6654 C   0  0  0  0  0
   10.2491    3.3101   -6.0233 C   0  0  0  0  0
    8.9185    3.4187   -6.4175 C   0  0  0  0  0
    7.9137    3.4914   -5.4553 C   0  0  0  0  0
    8.2332    3.4471   -4.0938 C   0  0  0  0  0
    9.3830    2.9743    1.1637 C   0  0  0  0  0
    8.0426    2.9021    1.2729 N   0  0  0  0  0
   10.3783    2.8540    2.6136 S   0  0  0  0  0
   10.2026    1.0772    2.9027 C   0  0  0  0  0
    1.7081    7.6820   -0.7424 H   0  0  0  0  0
    1.4490    6.5574    0.6022 H   0  0  0  0  0
    1.4279    5.9639   -1.0706 H   0  0  0  0  0
    3.8561    7.1505    0.3725 H   0  0  0  0  0
    3.8455    6.6010   -1.3046 H   0  0  0  0  0
    3.2499    4.3004   -0.5648 H   0  0  0  0  0
    3.2715    4.8189    1.1229 H   0  0  0  0  0
    5.7002    5.0790   -0.7518 H   0  0  0  0  0
    5.3320    4.0784    2.7413 H   0  0  0  0  0
    6.1384    5.4721    3.3553 H   0  0  0  0  0
   12.2153    3.1819   -0.1117 H   0  0  0  0  0
   11.6243    3.1843   -4.3883 H   0  0  0  0  0
   11.0362    3.2518   -6.7708 H   0  0  0  0  0
    8.6645    3.4486   -7.4739 H   0  0  0  0  0
    6.8750    3.5837   -5.7635 H   0  0  0  0  0
    7.4124    3.5158   -3.3875 H   0  0  0  0  0
   10.7701    0.8001    3.7951 H   0  0  0  0  0
   10.5972    0.5126    2.0529 H   0  0  0  0  0
    9.1542    0.8098    3.0594 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 23  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338723

>  <PubChem CID>
10761899

>  <Formula>
C17H19N5OS2

>  <Molecular Weight>
373.493000

>  <IUPAC Name>
2-(4-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)sulfanylpentanamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC(C(=O)N)SC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)SC

>  <Isomeric SMILES>
CCCC(C(=O)N)SC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)SC

>  <InChI Std. ID>
InChI=1S/C17H19N5OS2/c1-3-7-13(14(18)23)25-17-20-15-12(16(21-17)24-2)10-19-22(15)11-8-5-4-6-9-11/h4-6,8-10,13H,3,7H2,1-2H3,(H2,18,23)

>  <InChI Key>
AWVAXCYPDMVCFO-UHFFFAOYSA-N

