
 CHEMBL38304

 70 74  0  0  0  0  0  0  0  0999 V2000
   -1.0334    4.5479    0.5662 C   0  0  0  0  0
    0.0376    3.9381   -0.3241 C   0  0  0  0  0
    1.4404    4.3195    0.1464 C   0  0  0  0  0
    2.5150    3.7273   -0.7698 C   0  0  0  0  0
    3.8564    4.0662   -0.3110 N   0  0  0  0  0
    4.4004    5.2857   -0.7424 C   0  0  0  0  0
    3.8319    6.0832   -1.4801 O   0  0  0  0  0
    5.7023    5.5214   -0.2249 C   0  0  0  0  0
    6.3401    4.6690    0.6124 C   0  0  0  0  0
    5.7453    3.5198    1.0167 N   0  0  0  0  0
    4.4831    3.1844    0.5869 C   0  0  0  0  0
    3.9574    2.1491    0.9971 O   0  0  0  0  0
    7.5708    5.1091    0.9589 N   0  0  0  0  0
    7.7104    6.2730    0.3310 C   0  0  0  0  0
    6.5731    6.5539   -0.4082 N   0  0  0  0  0
    8.9000    7.1307    0.3665 C   0  0  0  0  0
    8.8667    8.4831   -0.0072 C   0  0  0  0  0
   10.0320    9.2587    0.0169 C   0  0  0  0  0
   11.2413    8.6852    0.3984 C   0  0  0  0  0
   11.2843    7.3587    0.8194 C   0  0  0  0  0
   10.1203    6.5861    0.7949 C   0  0  0  0  0
   12.3520    9.4844    0.4174 O   0  0  0  0  0
   13.3453    9.0425   -0.5050 C   0  0  0  0  0
   13.0987    9.5317   -1.9382 C   0  0  0  0  0
   12.7555    8.7316   -2.8131 O   0  0  0  0  0
   13.2852   10.8884   -2.2144 N   0  0  0  0  0
   13.2300   11.2759   -3.6279 C   0  0  0  0  0
   13.1151   12.7938   -3.8544 C   0  0  0  0  0
   14.0780   13.6071   -3.0816 N   0  0  0  0  0
   13.9014   13.2707   -1.6546 C   0  0  0  0  0
   14.0383   11.7728   -1.3178 C   0  0  0  0  0
   15.4739   13.4108   -3.5094 C   0  0  0  0  0
   15.7779   14.0000   -4.8706 C   0  0  0  0  0
   16.0290   15.3730   -5.0077 C   0  0  0  0  0
   16.3240   15.9194   -6.2581 C   0  0  0  0  0
   16.3554   15.1030   -7.3870 C   0  0  0  0  0
   16.0949   13.7394   -7.2668 C   0  0  0  0  0
   15.8125   13.1891   -6.0153 C   0  0  0  0  0
   -2.0284    4.2523    0.2189 H   0  0  0  0  0
   -0.9795    5.6412    0.5510 H   0  0  0  0  0
   -0.9211    4.2123    1.6020 H   0  0  0  0  0
   -0.1159    4.2779   -1.3549 H   0  0  0  0  0
   -0.0710    2.8473   -0.3221 H   0  0  0  0  0
    1.5937    3.9671    1.1739 H   0  0  0  0  0
    1.5375    5.4118    0.1722 H   0  0  0  0  0
    2.3787    4.1025   -1.7913 H   0  0  0  0  0
    2.4084    2.6370   -0.8132 H   0  0  0  0  0
    6.2349    2.9094    1.6537 H   0  0  0  0  0
    6.4247    7.3575   -1.0026 H   0  0  0  0  0
    7.9407    8.9635   -0.3096 H   0  0  0  0  0
    9.9950   10.3055   -0.2724 H   0  0  0  0  0
   12.2105    6.9147    1.1713 H   0  0  0  0  0
   10.1680    5.5449    1.1109 H   0  0  0  0  0
   13.4566    7.9509   -0.5232 H   0  0  0  0  0
   14.3154    9.4170   -0.1610 H   0  0  0  0  0
   12.3770   10.7773   -4.1032 H   0  0  0  0  0
   14.1350   10.8830   -4.1064 H   0  0  0  0  0
   13.1795   13.0160   -4.9249 H   0  0  0  0  0
   12.1039   13.1092   -3.5627 H   0  0  0  0  0
   14.5978   13.8526   -1.0385 H   0  0  0  0  0
   12.8993   13.6036   -1.3524 H   0  0  0  0  0
   15.0898   11.4671   -1.3739 H   0  0  0  0  0
   13.7081   11.6155   -0.2868 H   0  0  0  0  0
   15.7755   12.3565   -3.4915 H   0  0  0  0  0
   16.1434   13.9107   -2.7955 H   0  0  0  0  0
   15.9964   16.0221   -4.1354 H   0  0  0  0  0
   16.5256   16.9833   -6.3510 H   0  0  0  0  0
   16.5792   15.5303   -8.3608 H   0  0  0  0  0
   16.1111   13.1042   -8.1486 H   0  0  0  0  0
   15.6130   12.1230   -5.9404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 35 36  2  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 37 38  2  0  0  0
 37 69  1  0  0  0
 38 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL38304

>  <PubChem CID>
10075248

>  <Formula>
C28H32N6O4

>  <Molecular Weight>
516.602000

>  <IUPAC Name>
8-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1-butyl-3,7-dihydropurine-2,6-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)

>  <InChI Key>
AARZBDDJPFYPSG-UHFFFAOYSA-N

