
 CHEMBL79201

 36 38  0  0  0  0  0  0  0  0999 V2000
   -1.9594   -1.7229    0.3730 C   0  0  0  0  0
   -1.8429   -0.3364    0.4094 C   0  0  0  0  0
   -0.5976    0.2658    0.2144 C   0  0  0  0  0
    0.5476   -0.5164   -0.0194 C   0  0  0  0  0
    0.4182   -1.9104   -0.0545 C   0  0  0  0  0
   -0.8318   -2.5075    0.1418 C   0  0  0  0  0
    1.8054    0.1335   -0.2131 N   0  0  0  0  0
    3.0630   -0.4197   -0.4587 C   0  0  0  0  0
    3.9437    0.6448   -0.5619 C   0  0  0  0  0
    3.1542    1.7870   -0.3814 C   0  0  0  0  0
    1.8721    1.5027   -0.1613 N   0  0  0  0  0
    5.2826    0.3502   -0.8085 C   0  0  0  0  0
    5.6450   -0.9356   -0.9342 N   0  0  0  0  0
    4.7131   -1.8989   -0.8228 C   0  0  0  0  0
    3.4046   -1.7190   -0.5799 N   0  0  0  0  0
    5.2460   -3.5945   -0.9926 S   0  0  0  0  0
    7.0280   -3.3261   -1.2781 C   0  0  0  0  0
    7.7541   -4.6516   -1.4525 C   0  0  0  0  0
    9.2297   -4.4089   -1.6774 C   0  0  0  0  0
    9.7625   -3.3073   -1.6976 O   0  0  0  0  0
    9.9669   -5.5415   -1.8590 N   0  0  0  0  0
    6.2836    1.3022   -0.9259 N   0  0  0  0  0
   -2.9278   -2.1923    0.5245 H   0  0  0  0  0
   -2.7201    0.2800    0.5889 H   0  0  0  0  0
   -0.5387    1.3525    0.2481 H   0  0  0  0  0
    1.2619   -2.5698   -0.2307 H   0  0  0  0  0
   -0.9219   -3.5908    0.1129 H   0  0  0  0  0
    3.4620    2.8248   -0.4016 H   0  0  0  0  0
    7.4491   -2.7836   -0.4241 H   0  0  0  0  0
    7.1585   -2.7116   -2.1761 H   0  0  0  0  0
    7.3612   -5.2001   -2.3166 H   0  0  0  0  0
    7.6441   -5.2764   -0.5583 H   0  0  0  0  0
    9.5676   -6.4700   -1.8612 H   0  0  0  0  0
   10.9597   -5.4353   -2.0177 H   0  0  0  0  0
    7.2004    0.8678   -0.8726 H   0  0  0  0  0
    6.1652    2.1408   -0.3748 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL79201

>  <PubChem CID>
10267647

>  <Formula>
C14H14N6OS

>  <Molecular Weight>
314.367000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC(=N3)SCCC(=O)N)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC(=N3)SCCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C14H14N6OS/c15-11(21)6-7-22-14-18-12(16)10-8-17-20(13(10)19-14)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,21)(H2,16,18,19)

>  <InChI Key>
AFXKLUCTBPZBAJ-UHFFFAOYSA-N

