
 CHEMBL3954046

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.5684   -2.9249   -9.2510 C   0  0  0  0  0
    5.1047   -2.1535   -8.0819 C   0  0  0  0  0
    5.3941   -0.7920   -8.2095 C   0  0  0  0  0
    5.8421   -0.0660   -7.1097 C   0  0  0  0  0
    6.0002   -0.6944   -5.8725 C   0  0  0  0  0
    5.7365   -2.0612   -5.7170 C   0  0  0  0  0
    5.2676   -2.7747   -6.8327 C   0  0  0  0  0
    5.9345   -2.7337   -4.4366 C   0  0  0  0  0
    6.8053   -2.6496   -3.3597 C   0  0  0  0  0
    6.4423   -3.5824   -2.3893 N   0  0  0  0  0
    5.4066   -4.1873   -2.9224 C   0  0  0  0  0
    5.0415   -3.7398   -4.1507 O   0  0  0  0  0
    7.9593   -1.7685   -3.2000 C   0  0  0  0  0
    8.3420   -1.0146   -4.0853 O   0  0  0  0  0
    8.5498   -1.9020   -1.9575 N   0  0  0  0  0
    9.6235   -1.1549   -1.5125 C   0  0  0  0  0
   10.2621   -0.1154   -2.1473 C   0  0  0  0  0
   11.2525    0.3040   -1.3077 N   0  0  0  0  0
   11.3059   -0.4011   -0.1602 N   0  0  0  0  0
   10.3101   -1.2829   -0.2863 C   0  0  0  0  0
   12.1937    1.3842   -1.5494 C   0  0  0  0  0
   12.0110    2.5198   -0.5464 C   0  0  0  0  0
   12.9151    3.6350   -0.7667 N   0  0  0  0  0
   14.2500    3.5051   -0.4690 C   0  0  0  0  0
   14.6944    2.4055    0.1515 N   0  0  0  0  0
   16.0057    2.3501    0.4481 C   0  0  0  0  0
   16.8924    3.3645    0.1750 C   0  0  0  0  0
   16.3414    4.4362   -0.4909 C   0  0  0  0  0
   15.0396    4.5216   -0.8340 N   0  0  0  0  0
   18.3377    3.2797    0.5172 C   0  0  0  0  0
    4.9452   -2.5166  -10.1948 H   0  0  0  0  0
    3.4751   -2.8775   -9.2578 H   0  0  0  0  0
    4.8789   -3.9736   -9.2033 H   0  0  0  0  0
    5.2713   -0.2881   -9.1655 H   0  0  0  0  0
    6.0714    0.9918   -7.2108 H   0  0  0  0  0
    6.3361   -0.0901   -5.0337 H   0  0  0  0  0
    5.0350   -3.8338   -6.7341 H   0  0  0  0  0
    4.8152   -4.9917   -2.5075 H   0  0  0  0  0
    8.1606   -2.6135   -1.3465 H   0  0  0  0  0
   10.1012    0.3577   -3.1063 H   0  0  0  0  0
   10.1325   -1.9827    0.5192 H   0  0  0  0  0
   12.0324    1.7494   -2.5710 H   0  0  0  0  0
   13.1953    0.9442   -1.5125 H   0  0  0  0  0
   12.1066    2.1554    0.4844 H   0  0  0  0  0
   10.9862    2.9041   -0.6250 H   0  0  0  0  0
   12.7540    4.2968   -1.5118 H   0  0  0  0  0
   16.3211    1.4318    0.9354 H   0  0  0  0  0
   16.9426    5.2951   -0.7761 H   0  0  0  0  0
   18.7419    4.2702    0.7508 H   0  0  0  0  0
   18.9013    2.8548   -0.3187 H   0  0  0  0  0
   18.4932    2.6507    1.4005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
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 24 29  1  0  0  0
 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3954046

>  <PubChem CID>
126842429

>  <Formula>
C21H21N7O2

>  <Molecular Weight>
403.446000

>  <IUPAC Name>
5-(3-methylphenyl)-N-[1-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=C(N=CO2)C(=O)NC3=CN(N=C3)CCNC4=NC=C(C=N4)C

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=C(N=CO2)C(=O)NC3=CN(N=C3)CCNC4=NC=C(C=N4)C

>  <InChI Std. ID>
InChI=1S/C21H21N7O2/c1-14-4-3-5-16(8-14)19-18(25-13-30-19)20(29)27-17-11-26-28(12-17)7-6-22-21-23-9-15(2)10-24-21/h3-5,8-13H,6-7H2,1-2H3,(H,27,29)(H,22,23,24)

>  <InChI Key>
ABCOETVKIYAMHI-UHFFFAOYSA-N

