
 PSB-601

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.1052    2.0009   -0.4867 C   0  0  0  0  0
    2.6129    1.8463   -0.6006 C   0  0  0  0  0
    3.3304    2.3614    0.6498 C   0  0  0  0  0
    4.7762    2.2035    0.5354 N   0  0  0  0  0
    5.3353    0.9971    0.9810 C   0  0  0  0  0
    4.7036    0.0725    1.4832 O   0  0  0  0  0
    6.7406    0.9331    0.7783 C   0  0  0  0  0
    7.4604    1.9192    0.1905 C   0  0  0  0  0
    6.8550    3.0562   -0.2322 N   0  0  0  0  0
    5.4992    3.2373   -0.0870 C   0  0  0  0  0
    4.9764    4.2708   -0.5050 O   0  0  0  0  0
    8.7737    1.6054    0.0803 N   0  0  0  0  0
    8.8886    0.4059    0.6400 C   0  0  0  0  0
    7.6487   -0.0373    1.0728 N   0  0  0  0  0
   10.1211   -0.3789    0.7717 C   0  0  0  0  0
   11.1849   -0.1766   -0.1253 C   0  0  0  0  0
   12.3665   -0.9259   -0.0305 C   0  0  0  0  0
   12.4840   -1.8914    0.9691 C   0  0  0  0  0
   11.4526   -2.0732    1.8987 C   0  0  0  0  0
   10.2759   -1.3274    1.7925 C   0  0  0  0  0
   13.9714   -2.8731    1.1281 S   0  0  0  0  0
   15.0802   -2.0710    0.6666 O   0  0  0  0  0
   13.9514   -3.4366    2.4642 O   0  0  0  0  0
   13.7278   -4.1622    0.0377 N   0  0  0  0  0
   14.1433   -3.8948   -1.3660 C   0  0  0  0  0
   13.8817   -5.0942   -2.2894 C   0  0  0  0  0
   12.4972   -5.6061   -2.2380 N   0  0  0  0  0
   12.2530   -6.0365   -0.8456 C   0  0  0  0  0
   12.4711   -4.9475    0.2236 C   0  0  0  0  0
   11.4979   -4.6120   -2.6776 C   0  0  0  0  0
   11.6983   -4.1316   -4.0997 C   0  0  0  0  0
   11.6045   -5.0297   -5.1717 C   0  0  0  0  0
   11.8032   -4.5921   -6.4818 C   0  0  0  0  0
   12.0994   -3.2537   -6.7342 C   0  0  0  0  0
   12.1945   -2.3501   -5.6779 C   0  0  0  0  0
   11.9914   -2.7847   -4.3671 C   0  0  0  0  0
    0.6177    1.6382   -1.3973 H   0  0  0  0  0
    0.8272    3.0505   -0.3481 H   0  0  0  0  0
    0.7147    1.4262    0.3590 H   0  0  0  0  0
    2.9651    2.3899   -1.4852 H   0  0  0  0  0
    2.8561    0.7896   -0.7639 H   0  0  0  0  0
    2.9738    1.8177    1.5327 H   0  0  0  0  0
    3.0917    3.4198    0.8071 H   0  0  0  0  0
    7.4086    3.7754   -0.6742 H   0  0  0  0  0
    7.4445   -0.9282    1.5046 H   0  0  0  0  0
   11.0928    0.5782   -0.9065 H   0  0  0  0  0
   13.1798   -0.7420   -0.7284 H   0  0  0  0  0
   11.5557   -2.7932    2.7082 H   0  0  0  0  0
    9.5008   -1.4840    2.5388 H   0  0  0  0  0
   15.2226   -3.7026   -1.3776 H   0  0  0  0  0
   13.6387   -3.0036   -1.7469 H   0  0  0  0  0
   14.1664   -4.8414   -3.3169 H   0  0  0  0  0
   14.5581   -5.9139   -2.0080 H   0  0  0  0  0
   11.2350   -6.4363   -0.7531 H   0  0  0  0  0
   12.9160   -6.8837   -0.6253 H   0  0  0  0  0
   11.6063   -4.2795    0.1965 H   0  0  0  0  0
   12.4954   -5.4263    1.2089 H   0  0  0  0  0
   11.4626   -3.7429   -2.0098 H   0  0  0  0  0
   10.4973   -5.0616   -2.6281 H   0  0  0  0  0
   11.3884   -6.0791   -4.9823 H   0  0  0  0  0
   11.7321   -5.2980   -7.3049 H   0  0  0  0  0
   12.2577   -2.9156   -7.7549 H   0  0  0  0  0
   12.4279   -1.3070   -5.8760 H   0  0  0  0  0
   12.0696   -2.0632   -3.5574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
PSB-601

>  <PubChem CID>
11605883

>  <Formula>
C25H28N6O4S

>  <Molecular Weight>
508.597000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)

>  <InChI Key>
HHNGYTVWOXXKET-UHFFFAOYSA-N

