
 CHEMBL288678

 55 60  0  0  0  0  0  0  0  0999 V2000
    0.9341   -0.0768    0.3393 C   0  0  0  0  0
    2.3496    0.0156    0.4270 O   0  0  0  0  0
    2.9077    1.2670    0.3584 C   0  0  0  0  0
    2.1755    2.4553    0.2810 C   0  0  0  0  0
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    4.2192    3.7386    0.2755 C   0  0  0  0  0
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    4.3184    1.3130    0.3785 C   0  0  0  0  0
    5.1127    0.0306    0.4983 C   0  0  0  0  0
    6.5561    0.1681    0.0245 C   0  0  0  0  0
    7.2298    1.3745    0.6843 C   0  0  0  0  0
    6.4826    2.6682    0.3674 C   0  0  0  0  0
    7.0673    3.0518   -0.9941 C   0  0  0  0  0
    8.4904    2.6834   -0.9140 N   0  0  0  0  0
    8.6241    1.6324    0.1112 C   0  0  0  0  0
    9.0481    2.2636   -2.2072 C   0  0  0  0  0
    9.0103    3.3589   -3.2917 C   0  0  0  0  0
    9.5681    2.8773   -4.5547 N   0  0  0  0  0
   10.9442    3.0490   -4.7672 C   0  0  0  0  0
   11.6826    3.5874   -3.9459 O   0  0  0  0  0
   11.3994    2.5153   -6.0254 C   0  0  0  0  0
   10.5805    1.8590   -6.9050 C   0  0  0  0  0
   11.2701    1.4116   -8.0698 C   0  0  0  0  0
   10.8906    0.7116   -9.2165 C   0  0  0  0  0
   11.8013    0.4235  -10.1697 N   0  0  0  0  0
   13.0671    0.8316   -9.9757 C   0  0  0  0  0
   13.5523    1.5060   -8.9280 N   0  0  0  0  0
   12.6115    1.7691   -8.0047 C   0  0  0  0  0
   13.0001    2.6164   -6.5733 S   0  0  0  0  0
    9.2521    1.6985   -6.5789 N   0  0  0  0  0
    8.7167    2.1757   -5.4071 C   0  0  0  0  0
    7.5323    1.9535   -5.1611 O   0  0  0  0  0
    0.6649   -1.1360    0.3941 H   0  0  0  0  0
    0.5718    0.3092   -0.6193 H   0  0  0  0  0
    0.4517    0.4313    1.1806 H   0  0  0  0  0
    1.0913    2.4601    0.2588 H   0  0  0  0  0
    2.2531    4.6056    0.1855 H   0  0  0  0  0
    4.7128    4.7081    0.2513 H   0  0  0  0  0
    5.0986   -0.2841    1.5490 H   0  0  0  0  0
    4.6445   -0.7644   -0.0941 H   0  0  0  0  0
    7.1080   -0.7481    0.2667 H   0  0  0  0  0
    6.5738    0.2598   -1.0689 H   0  0  0  0  0
    7.2787    1.2086    1.7678 H   0  0  0  0  0
    6.7721    3.4202    1.1162 H   0  0  0  0  0
    6.9553    4.1243   -1.1883 H   0  0  0  0  0
    6.5523    2.5110   -1.7993 H   0  0  0  0  0
    9.0907    0.7105   -0.2560 H   0  0  0  0  0
    9.2745    2.0262    0.9014 H   0  0  0  0  0
    8.5295    1.3663   -2.5707 H   0  0  0  0  0
   10.0967    1.9741   -2.0580 H   0  0  0  0  0
    9.5702    4.2380   -2.9513 H   0  0  0  0  0
    7.9801    3.6864   -3.4725 H   0  0  0  0  0
    9.8792    0.3689   -9.4007 H   0  0  0  0  0
   13.7770    0.5844  -10.7595 H   0  0  0  0  0
    8.6202    1.1979   -7.1912 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 31  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
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 22 30  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
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 30 55  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL288678

>  <PubChem CID>
10718348

>  <Formula>
C23H23N5O3S

>  <Molecular Weight>
449.529000

>  <IUPAC Name>


>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=CN=CN=C6S5)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=CN=CN=C6S5)NC4=O

>  <InChI Std. ID>
InChI=1S/C23H23N5O3S/c1-31-18-4-2-3-14-15(18)6-5-13-10-27(11-17(13)14)7-8-28-22(29)20-19(26-23(28)30)16-9-24-12-25-21(16)32-20/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,26,30)/t13-,17+/m0/s1

>  <InChI Key>
MRHWXGAMNCRZQE-SUMWQHHRSA-N

