
 PSB 603

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.6470    7.0101    0.2067 C   0  0  0  0  0
    5.2453    5.6483   -0.1063 C   0  0  0  0  0
    5.3159    4.7664    1.1421 C   0  0  0  0  0
    5.9030    3.4639    0.8475 N   0  0  0  0  0
    7.2993    3.3550    0.9162 C   0  0  0  0  0
    8.0606    4.2708    1.2082 O   0  0  0  0  0
    7.7666    2.0517    0.6007 C   0  0  0  0  0
    6.9541    1.0252    0.2519 C   0  0  0  0  0
    5.6125    1.2063    0.1736 N   0  0  0  0  0
    5.0405    2.4274    0.4497 C   0  0  0  0  0
    3.8223    2.5672    0.3385 O   0  0  0  0  0
    7.6406   -0.1190    0.0132 N   0  0  0  0  0
    8.9162    0.2016    0.2010 C   0  0  0  0  0
    9.0239    1.5327    0.5699 N   0  0  0  0  0
   10.0713   -0.6971    0.1006 C   0  0  0  0  0
   11.3567   -0.2090   -0.1834 C   0  0  0  0  0
   12.4568   -1.0698   -0.2068 C   0  0  0  0  0
   12.2760   -2.4326    0.0456 C   0  0  0  0  0
   11.0036   -2.9456    0.2971 C   0  0  0  0  0
    9.9061   -2.0755    0.3173 C   0  0  0  0  0
   13.7119   -3.4841    0.0810 S   0  0  0  0  0
   14.6167   -2.9063    1.0502 O   0  0  0  0  0
   13.2731   -4.8591    0.1780 O   0  0  0  0  0
   14.3488   -3.2444   -1.4729 N   0  0  0  0  0
   15.8399   -3.3358   -1.6065 C   0  0  0  0  0
   16.3198   -4.7784   -1.8513 C   0  0  0  0  0
   15.6484   -5.3459   -3.0498 N   0  0  0  0  0
   14.1785   -5.3597   -2.8583 C   0  0  0  0  0
   13.6336   -3.9351   -2.5982 C   0  0  0  0  0
   16.1960   -5.0519   -4.3042 C   0  0  0  0  0
   17.5866   -5.1076   -4.5165 C   0  0  0  0  0
   18.1676   -4.8190   -5.7600 C   0  0  0  0  0
   17.3603   -4.4847   -6.8372 C   0  0  0  0  0
   15.9826   -4.4534   -6.6806 C   0  0  0  0  0
   15.4139   -4.7445   -5.4320 C   0  0  0  0  0
   18.0615   -4.1266   -8.3649 Cl  0  0  0  0  0
    4.6016    7.6218   -0.6998 H   0  0  0  0  0
    5.2524    7.5441    0.9462 H   0  0  0  0  0
    3.6306    6.9112    0.6010 H   0  0  0  0  0
    6.2483    5.7838   -0.5282 H   0  0  0  0  0
    4.6427    5.1563   -0.8788 H   0  0  0  0  0
    4.3115    4.6274    1.5580 H   0  0  0  0  0
    5.9151    5.2642    1.9140 H   0  0  0  0  0
    5.0247    0.4335   -0.1052 H   0  0  0  0  0
    9.8740    2.0239    0.8087 H   0  0  0  0  0
   11.5252    0.8445   -0.3926 H   0  0  0  0  0
   13.4505   -0.6755   -0.4100 H   0  0  0  0  0
   10.8558   -4.0045    0.4973 H   0  0  0  0  0
    8.9141   -2.4735    0.5299 H   0  0  0  0  0
   16.3356   -2.9196   -0.7240 H   0  0  0  0  0
   16.1325   -2.6930   -2.4461 H   0  0  0  0  0
   17.4112   -4.7992   -1.9168 H   0  0  0  0  0
   16.0634   -5.4014   -0.9851 H   0  0  0  0  0
   13.6596   -5.8360   -3.6971 H   0  0  0  0  0
   13.9625   -6.0001   -1.9952 H   0  0  0  0  0
   13.7532   -3.3074   -3.4884 H   0  0  0  0  0
   12.5578   -3.9807   -2.3994 H   0  0  0  0  0
   18.2562   -5.4160   -3.7181 H   0  0  0  0  0
   19.2466   -4.8731   -5.8751 H   0  0  0  0  0
   15.3375   -4.2092   -7.5203 H   0  0  0  0  0
   14.3310   -4.7095   -5.3792 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  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
PSB 603

>  <PubChem CID>
44185871

>  <Formula>
C24H25ClN6O4S

>  <Molecular Weight>
529.012000

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

>  <XlogP>
3.4

>  <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)C5=CC=C(C=C5)Cl

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

>  <InChI Std. ID>
InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)

>  <InChI Key>
OVHCTHHFOHMNFV-UHFFFAOYSA-N

