
 CHEMBL112669

 72 74  0  0  0  0  0  0  0  0999 V2000
    1.0602    0.4132    0.0219 C   0  0  0  0  0
    2.5781    0.4835   -0.0326 C   0  0  0  0  0
    3.1717    0.7280    1.3537 C   0  0  0  0  0
    4.6266    0.8503    1.3188 N   0  0  0  0  0
    5.2187    2.0648    1.0731 C   0  0  0  0  0
    6.5658    2.2063    1.0771 C   0  0  0  0  0
    7.4690    1.1543    1.3483 C   0  0  0  0  0
    8.6807    1.3414    1.4313 O   0  0  0  0  0
    6.8343   -0.0768    1.5086 N   0  0  0  0  0
    5.4335   -0.2814    1.4964 C   0  0  0  0  0
    4.9401   -1.4027    1.6477 O   0  0  0  0  0
    7.6982   -1.2290    1.7645 C   0  0  0  0  0
    8.4913   -1.6534    0.5234 C   0  0  0  0  0
    9.4410   -2.7973    0.8381 C   0  0  0  0  0
    6.7969    3.5192    0.7991 N   0  0  0  0  0
    5.5689    4.1293    0.6416 C   0  0  0  0  0
    4.5941    3.2481    0.8253 N   0  0  0  0  0
    5.4061    5.5593    0.3880 C   0  0  0  0  0
    4.2631    6.2102    0.8675 C   0  0  0  0  0
    4.1063    7.5894    0.7107 C   0  0  0  0  0
    5.0984    8.3358    0.0750 C   0  0  0  0  0
    6.2065    7.6878   -0.4688 C   0  0  0  0  0
    6.3655    6.3074   -0.3072 C   0  0  0  0  0
    5.0730    9.6976   -0.0691 O   0  0  0  0  0
    4.4047   10.3775    0.9937 C   0  0  0  0  0
    4.9014   11.8103    1.1301 C   0  0  0  0  0
    4.9396   12.3694    2.2229 O   0  0  0  0  0
    5.2506   12.4175   -0.0570 N   0  0  0  0  0
    5.7591   13.7807   -0.1071 C   0  0  0  0  0
    7.2923   13.8525   -0.0347 C   0  0  0  0  0
    7.8401   13.2209    1.1474 N   0  0  0  0  0
    7.7059   13.8002    2.3943 C   0  0  0  0  0
    7.3097   14.9524    2.5589 O   0  0  0  0  0
    8.1660   12.9059    3.5545 C   0  0  0  0  0
    9.4482   13.4262    4.0512 N   0  0  0  0  0
   10.0582   12.5780    5.0874 C   0  0  0  0  0
    9.3449   12.6341    6.4312 C   0  0  0  0  0
    8.2045   12.9970    6.6640 O   0  0  0  0  0
   10.1277   12.1916    7.4387 O   0  0  0  0  0
    0.6527    0.2182   -0.9752 H   0  0  0  0  0
    0.6376    1.3570    0.3818 H   0  0  0  0  0
    0.7271   -0.3881    0.6886 H   0  0  0  0  0
    2.8760    1.2860   -0.7181 H   0  0  0  0  0
    2.9727   -0.4507   -0.4484 H   0  0  0  0  0
    2.8993   -0.0981    2.0215 H   0  0  0  0  0
    2.7512    1.6389    1.7989 H   0  0  0  0  0
    7.1140   -2.0804    2.1315 H   0  0  0  0  0
    8.3926   -0.9526    2.5680 H   0  0  0  0  0
    9.0773   -0.8137    0.1329 H   0  0  0  0  0
    7.8031   -1.9514   -0.2763 H   0  0  0  0  0
   10.1355   -2.5222    1.6387 H   0  0  0  0  0
   10.0325   -3.0544   -0.0473 H   0  0  0  0  0
    8.8904   -3.6897    1.1513 H   0  0  0  0  0
    7.7022    3.9680    0.7594 H   0  0  0  0  0
    3.4929    5.6416    1.3876 H   0  0  0  0  0
    3.2045    8.0509    1.1012 H   0  0  0  0  0
    6.9627    8.2591   -1.0005 H   0  0  0  0  0
    7.2439    5.8337   -0.7378 H   0  0  0  0  0
    4.6035    9.8932    1.9589 H   0  0  0  0  0
    3.3277   10.4120    0.7969 H   0  0  0  0  0
    5.2831   11.8384   -0.8892 H   0  0  0  0  0
    5.3100   14.3568    0.7091 H   0  0  0  0  0
    5.4172   14.2141   -1.0525 H   0  0  0  0  0
    7.6121   14.9000   -0.0541 H   0  0  0  0  0
    7.7343   13.3427   -0.8972 H   0  0  0  0  0
    8.1278   12.2549    1.0914 H   0  0  0  0  0
    8.2776   11.8736    3.2050 H   0  0  0  0  0
    7.3781   12.9222    4.3143 H   0  0  0  0  0
    9.2691   14.3608    4.4293 H   0  0  0  0  0
   11.0782   12.9483    5.2415 H   0  0  0  0  0
   10.1224   11.5367    4.7556 H   0  0  0  0  0
    9.5611   12.2898    8.2322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
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  7  8  2  0  0  0
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  9 12  1  0  0  0
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 31 32  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
 39 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112669

>  <PubChem CID>
10392599

>  <Formula>
C25H33N7O7

>  <Molecular Weight>
543.581000

>  <IUPAC Name>
2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCNC(=O)CNCC(=O)O

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCNC(=O)CNCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H33N7O7/c1-3-11-31-23-21(24(37)32(12-4-2)25(31)38)29-22(30-23)16-5-7-17(8-6-16)39-15-19(34)28-10-9-27-18(33)13-26-14-20(35)36/h5-8,26H,3-4,9-15H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)(H,35,36)

>  <InChI Key>
DLIFOYBZSVXZFZ-UHFFFAOYSA-N

