
 CHEMBL133103

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4657   -0.6801   -3.3499 C   0  0  0  0  0
    4.4264   -0.2641   -1.8839 C   0  0  0  0  0
    4.8223    1.2055   -1.6860 C   0  0  0  0  0
    3.8006    2.1570   -2.3131 C   0  0  0  0  0
    4.0686    2.8909   -3.2606 O   0  0  0  0  0
    2.5320    2.1267   -1.8042 N   0  0  0  0  0
    4.9721    1.5409    0.1123 S   0  0  0  0  0
    5.5064    3.2301   -0.0000 C   0  0  0  0  0
    4.5342    4.1516    0.0451 N   0  0  0  0  0
    4.9983    5.4094   -0.0870 C   0  0  0  0  0
    6.3334    5.7506   -0.2233 C   0  0  0  0  0
    6.3348    7.1482   -0.3317 C   0  0  0  0  0
    5.1140    7.6781   -0.2631 N   0  0  0  0  0
    4.2764    6.6018   -0.1252 N   0  0  0  0  0
    2.8646    6.8077   -0.0373 C   0  0  0  0  0
    1.9699    5.7455    0.1515 C   0  0  0  0  0
    0.5943    5.9855    0.2310 C   0  0  0  0  0
    0.0997    7.2828    0.1219 C   0  0  0  0  0
    0.9787    8.3461   -0.0650 C   0  0  0  0  0
    2.3541    8.1129   -0.1431 C   0  0  0  0  0
    7.2677    4.7139   -0.2245 C   0  0  0  0  0
    6.8289    3.4463   -0.1167 N   0  0  0  0  0
    8.6375    4.9058   -0.3226 N   0  0  0  0  0
    4.2124   -1.7407   -3.4456 H   0  0  0  0  0
    5.4645   -0.5314   -3.7721 H   0  0  0  0  0
    3.7487   -0.1101   -3.9483 H   0  0  0  0  0
    5.1163   -0.9165   -1.3334 H   0  0  0  0  0
    3.4194   -0.4593   -1.4942 H   0  0  0  0  0
    5.7980    1.3920   -2.1496 H   0  0  0  0  0
    2.3790    1.7948   -0.8600 H   0  0  0  0  0
    1.8989    2.8332   -2.1579 H   0  0  0  0  0
    7.1819    7.8096   -0.4613 H   0  0  0  0  0
    2.3006    4.7178    0.2490 H   0  0  0  0  0
   -0.0920    5.1557    0.3813 H   0  0  0  0  0
   -0.9701    7.4650    0.1837 H   0  0  0  0  0
    0.5963    9.3600   -0.1512 H   0  0  0  0  0
    3.0159    8.9644   -0.2923 H   0  0  0  0  0
    9.1410    4.0649   -0.0595 H   0  0  0  0  0
    8.9940    5.7704    0.0604 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  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8 22  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 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 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133103

>  <PubChem CID>
10830130

>  <Formula>
C15H16N6OS

>  <Molecular Weight>
328.394000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C15H16N6OS/c1-2-11(13(17)22)23-15-19-12(16)10-8-18-21(14(10)20-15)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,17,22)(H2,16,19,20)

>  <InChI Key>
AVCVWHRIQBAKSV-UHFFFAOYSA-N

