
 CHEMBL3675736

 67 70  0  0  0  0  0  0  0  0999 V2000
   -0.6174    2.3859   -3.1763 C   0  0  0  0  0
    0.2331    3.3909   -2.4134 C   0  0  0  0  0
    1.4327    2.7683   -1.7766 C   0  0  0  0  0
    2.5091    2.5267   -2.5291 N   0  0  0  0  0
    3.4122    1.9609   -1.6908 N   0  0  0  0  0
    4.6927    1.4791   -1.9988 C   0  0  0  0  0
    5.4511    0.9610   -1.0155 C   0  0  0  0  0
    4.8500    0.9581    0.3551 C   0  0  0  0  0
    3.6701    1.4137    0.6532 N   0  0  0  0  0
    2.9232    1.9049   -0.3839 C   0  0  0  0  0
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    0.5859    0.0868    1.4598 C   0  0  0  0  0
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   -1.3241   -1.3046    0.9723 C   0  0  0  0  0
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   -1.3302    1.0279    0.3376 C   0  0  0  0  0
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   -2.3495   -3.0774   -0.1890 C   0  0  0  0  0
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    0.5037   -3.8749   -3.7565 C   0  0  0  0  0
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    1.5921   -4.6934   -4.4910 C   0  0  0  0  0
    2.6066   -3.8272   -5.0058 O   0  0  0  0  0
    3.5526   -4.5306   -5.7967 C   0  0  0  0  0
    5.6894    0.3918    1.4730 C   0  0  0  0  0
    5.1540    1.5596   -3.4210 C   0  0  0  0  0
   -1.4863    2.8845   -3.6169 H   0  0  0  0  0
   -0.9795    1.5896   -2.5204 H   0  0  0  0  0
   -0.0482    1.9169   -3.9850 H   0  0  0  0  0
   -0.3837    3.8855   -1.6545 H   0  0  0  0  0
    0.5582    4.1803   -3.1039 H   0  0  0  0  0
    6.4451    0.5657   -1.1659 H   0  0  0  0  0
   -0.0211    3.3306    0.5863 H   0  0  0  0  0
    1.2267    2.7261    1.6636 H   0  0  0  0  0
    1.5861    0.1865    1.8780 H   0  0  0  0  0
    0.4379   -1.9913    2.0008 H   0  0  0  0  0
   -2.9893   -0.2983    0.0285 H   0  0  0  0  0
   -1.8491    1.8691   -0.1161 H   0  0  0  0  0
   -3.0290   -2.3775   -0.6834 H   0  0  0  0  0
   -2.9488   -3.9612    0.0595 H   0  0  0  0  0
   -0.5481   -4.1775   -0.4913 H   0  0  0  0  0
   -0.5435   -2.6464   -1.3282 H   0  0  0  0  0
   -3.1033   -2.7854   -2.8092 H   0  0  0  0  0
   -2.7748   -3.9775   -4.0311 H   0  0  0  0  0
   -1.9448   -1.8006   -4.7717 H   0  0  0  0  0
   -0.9607   -1.5988   -3.3344 H   0  0  0  0  0
   -0.6265   -3.6150   -5.4506 H   0  0  0  0  0
    1.0076   -3.2094   -3.0444 H   0  0  0  0  0
   -0.8359   -5.5874   -3.7033 H   0  0  0  0  0
    0.1392   -5.4349   -2.2652 H   0  0  0  0  0
    1.1447   -5.2704   -5.3107 H   0  0  0  0  0
    2.0631   -5.3955   -3.7923 H   0  0  0  0  0
    4.3056   -3.8197   -6.1478 H   0  0  0  0  0
    3.0655   -4.9798   -6.6678 H   0  0  0  0  0
    4.0506   -5.3034   -5.2033 H   0  0  0  0  0
    6.5962   -0.0867    1.0941 H   0  0  0  0  0
    5.1044   -0.3526    2.0233 H   0  0  0  0  0
    5.9696    1.1991    2.1561 H   0  0  0  0  0
    6.1666    1.1615   -3.5413 H   0  0  0  0  0
    5.1658    2.5989   -3.7651 H   0  0  0  0  0
    4.4919    0.9817   -4.0751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
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 32 65  1  0  0  0
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 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675736

>  <PubChem CID>
68379233

>  <Formula>
C25H35N5O2

>  <Molecular Weight>
437.588000

>  <IUPAC Name>
2-ethyl-3-[[4-[2-[(3R)-3-(methoxymethyl)piperazin-1-yl]ethoxy]phenyl]methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCCN4CCNC(C4)COC)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCCN4CCN[C@H](C4)COC)C)C

>  <InChI Std. ID>
InChI=1S/C25H35N5O2/c1-5-24-23(25-27-18(2)14-19(3)30(25)28-24)15-20-6-8-22(9-7-20)32-13-12-29-11-10-26-21(16-29)17-31-4/h6-9,14,21,26H,5,10-13,15-17H2,1-4H3/t21-/m1/s1

>  <InChI Key>
ASKLBOTUHCTHEQ-OAQYLSRUSA-N

