
 CHEMBL3827074

 77 81  0  0  0  0  0  0  0  0999 V2000
    3.0863   -0.7292    2.6461 C   0  0  0  0  0
    3.4024   -0.2328    1.2441 C   0  0  0  0  0
    4.0618    1.1445    1.2757 C   0  0  0  0  0
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    3.4029    1.8550    1.7905 H   0  0  0  0  0
    3.4526    1.7031   -0.7376 H   0  0  0  0  0
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   12.1392    4.8660   -2.6769 H   0  0  0  0  0
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    2.2801    8.2314   -1.2825 H   0  0  0  0  0
    1.3417    7.5172    1.5496 H   0  0  0  0  0
    0.3248    7.9477    0.1792 H   0  0  0  0  0
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    0.8743    3.6545    1.2438 H   0  0  0  0  0
   -3.0347    1.4542    0.8421 H   0  0  0  0  0
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   -4.8282    3.1221    2.7156 H   0  0  0  0  0
   -3.1004    3.0563    2.9476 H   0  0  0  0  0
   -2.0340    0.9576    3.6161 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3827074

>  <PubChem CID>
127045169

>  <Formula>
C28H40N6O3

>  <Molecular Weight>
508.667000

>  <IUPAC Name>
1,3-dibutyl-9-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCC5

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)N3CCCN(C3=N2)C4=CC=C(C=C4)OCCN5CCCC5

>  <InChI Std. ID>
InChI=1S/C28H40N6O3/c1-3-5-16-33-25-24(26(35)34(28(33)36)17-6-4-2)32-19-9-18-31(27(32)29-25)22-10-12-23(13-11-22)37-21-20-30-14-7-8-15-30/h10-13H,3-9,14-21H2,1-2H3

>  <InChI Key>
ZYNZMEVLODMRNO-UHFFFAOYSA-N

