
 CHEMBL367705

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0102    0.0536   -0.1076 C   0  0  0  0  0
    2.4887    0.0505   -0.0563 C   0  0  0  0  0
    3.1831   -1.1024   -0.0322 N   0  0  0  0  0
    4.4799   -0.7062    0.0119 N   0  0  0  0  0
    4.6231    0.6459    0.0260 C   0  0  0  0  0
    3.3586    1.1512   -0.0225 C   0  0  0  0  0
    3.0722    2.5172   -0.0280 N   0  0  0  0  0
    4.1327    3.2759   -0.0011 C   0  0  0  0  0
    5.4424    2.8051    0.0531 N   0  0  0  0  0
    5.7737    1.4684    0.0858 C   0  0  0  0  0
    6.9346    1.0834    0.1664 O   0  0  0  0  0
    3.9785    4.7569   -0.0066 C   0  0  0  0  0
    2.8692    5.3215    0.6303 C   0  0  0  0  0
    2.7000    6.7092    0.6479 C   0  0  0  0  0
    3.6005    7.5464   -0.0149 C   0  0  0  0  0
    4.7295    6.9790   -0.6115 C   0  0  0  0  0
    4.9108    5.5915   -0.6325 C   0  0  0  0  0
    3.4953    8.9354    0.1131 N   0  0  0  0  0
    5.5284   -1.6966    0.0497 C   0  0  0  0  0
    0.6058   -0.9634   -0.1346 H   0  0  0  0  0
    0.6599    0.5803   -1.0012 H   0  0  0  0  0
    0.5990    0.5575    0.7729 H   0  0  0  0  0
    6.2230    3.4371    0.1421 H   0  0  0  0  0
    2.1407    4.6880    1.1324 H   0  0  0  0  0
    1.8517    7.1295    1.1820 H   0  0  0  0  0
    5.4769    7.6170   -1.0772 H   0  0  0  0  0
    5.7722    5.1892   -1.1566 H   0  0  0  0  0
    3.9601    9.4546   -0.6255 H   0  0  0  0  0
    2.5458    9.2620    0.2668 H   0  0  0  0  0
    6.3181   -1.4055   -0.6470 H   0  0  0  0  0
    5.1213   -2.6661   -0.2504 H   0  0  0  0  0
    5.9114   -1.7490    1.0714 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
 18 29  1  0  0  0
 19 30  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL367705

>  <PubChem CID>
135626433

>  <Formula>
C13H13N5O

>  <Molecular Weight>
255.281000

>  <IUPAC Name>
5-(4-aminophenyl)-1,3-dimethyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C2=C1N=C(NC2=O)C3=CC=C(C=C3)N)C

>  <Isomeric SMILES>
CC1=NN(C2=C1N=C(NC2=O)C3=CC=C(C=C3)N)C

>  <InChI Std. ID>
InChI=1S/C13H13N5O/c1-7-10-11(18(2)17-7)13(19)16-12(15-10)8-3-5-9(14)6-4-8/h3-6H,14H2,1-2H3,(H,15,16,19)

>  <InChI Key>
ADQCDAFPEZXGEW-UHFFFAOYSA-N

