
 CHEMBL3410309

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.1680    0.6637    1.3711 C   0  0  0  0  0
    2.3865    0.2117    0.5891 C   0  0  0  0  0
    3.1752    1.3756    0.3213 O   0  0  0  0  0
    4.5208    1.2421    0.3811 C   0  0  0  0  0
    5.1384    0.2052    0.5632 O   0  0  0  0  0
    5.1410    2.5642    0.1813 C   0  0  0  0  0
    4.3703    3.6933    0.1767 N   0  0  0  0  0
    4.9373    4.9170    0.0138 C   0  0  0  0  0
    6.2415    5.2082   -0.2131 N   0  0  0  0  0
    7.0243    4.1063   -0.1905 C   0  0  0  0  0
    8.3508    4.0633   -0.3353 N   0  0  0  0  0
    8.6516    2.7506   -0.1948 N   0  0  0  0  0
    7.5546    1.9512   -0.0017 C   0  0  0  0  0
    6.4909    2.8135    0.0094 C   0  0  0  0  0
   10.0408    2.3016   -0.2467 C   0  0  0  0  0
   10.6414    2.5126   -1.6347 C   0  0  0  0  0
   10.8876    2.9656    0.8385 C   0  0  0  0  0
    4.1277    6.0494    0.0813 N   0  0  0  0  0
    2.8358    6.0692    0.5457 C   0  0  0  0  0
    2.2111    5.1274    1.0217 O   0  0  0  0  0
    2.1682    7.3980    0.5228 C   0  0  0  0  0
    2.3926    8.3223   -0.5029 C   0  0  0  0  0
    1.7156    9.5454   -0.4984 C   0  0  0  0  0
    0.8058    9.8526    0.5219 C   0  0  0  0  0
    0.5871    8.9238    1.5460 C   0  0  0  0  0
    1.2576    7.7000    1.5423 C   0  0  0  0  0
    0.0711   11.1611    0.5347 C   0  0  0  0  0
    0.5164   -0.1813    1.6074 H   0  0  0  0  0
    0.5969    1.4045    0.8015 H   0  0  0  0  0
    1.4727    1.1495    2.3045 H   0  0  0  0  0
    2.0802   -0.2236   -0.3671 H   0  0  0  0  0
    2.9373   -0.5392    1.1651 H   0  0  0  0  0
    7.6372    0.8789    0.1207 H   0  0  0  0  0
   10.0209    1.2228   -0.0452 H   0  0  0  0  0
   10.7067    3.5763   -1.8885 H   0  0  0  0  0
   10.0307    2.0246   -2.4023 H   0  0  0  0  0
   11.6504    2.0900   -1.6873 H   0  0  0  0  0
   10.9633    4.0480    0.6868 H   0  0  0  0  0
   11.9027    2.5548    0.8425 H   0  0  0  0  0
   10.4521    2.7990    1.8300 H   0  0  0  0  0
    4.6244    6.9077   -0.0951 H   0  0  0  0  0
    3.0599    8.0941   -1.3296 H   0  0  0  0  0
    1.8909   10.2523   -1.3070 H   0  0  0  0  0
   -0.1159    9.1426    2.3471 H   0  0  0  0  0
    1.0658    6.9794    2.3356 H   0  0  0  0  0
   -1.0056   10.9895    0.6365 H   0  0  0  0  0
    0.2302   11.7197   -0.3934 H   0  0  0  0  0
    0.4173   11.7782    1.3697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3410309

>  <PubChem CID>
118732293

>  <Formula>
C19H21N5O3

>  <Molecular Weight>
367.409000

>  <IUPAC Name>
ethyl 6-[(4-methylbenzoyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=NC(=NC2=NN(C=C12)C(C)C)NC(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCOC(=O)C1=NC(=NC2=NN(C=C12)C(C)C)NC(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C19H21N5O3/c1-5-27-18(26)15-14-10-24(11(2)3)23-16(14)21-19(20-15)22-17(25)13-8-6-12(4)7-9-13/h6-11H,5H2,1-4H3,(H,21,22,23,25)

>  <InChI Key>
AISSNBLVMLYLSU-UHFFFAOYSA-N

