
 CHEMBL289758

 63 68  0  0  0  0  0  0  0  0999 V2000
    4.1730    9.6352    1.0270 C   0  0  0  0  0
    4.5959    8.2877    0.8691 O   0  0  0  0  0
    5.9013    7.9931    1.1704 C   0  0  0  0  0
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    7.6041    6.2467    1.2922 C   0  0  0  0  0
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    5.2799    5.6361    0.4855 C   0  0  0  0  0
    5.9326    4.4358   -0.1891 C   0  0  0  0  0
    6.9870    3.8101    0.7269 C   0  0  0  0  0
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    9.0698    4.6725   -0.0429 C   0  0  0  0  0
    9.0791    3.2338   -0.3398 N   0  0  0  0  0
    7.7558    2.6959    0.0108 C   0  0  0  0  0
    9.4537    2.9355   -1.7249 C   0  0  0  0  0
   10.8921    3.3435   -2.0749 C   0  0  0  0  0
   11.9277    2.5998   -1.2323 C   0  0  0  0  0
   13.3579    2.9936   -1.6114 C   0  0  0  0  0
   14.3210    2.2366   -0.8202 N   0  0  0  0  0
   14.6456    2.7336    0.4534 C   0  0  0  0  0
   14.2378    3.8177    0.8661 O   0  0  0  0  0
   15.4780    1.8433    1.2212 C   0  0  0  0  0
   15.9252    0.6428    0.7506 C   0  0  0  0  0
   16.7045   -0.0842    1.7049 C   0  0  0  0  0
   17.3363   -1.3504    1.6341 C   0  0  0  0  0
   18.0267   -1.8608    2.7379 C   0  0  0  0  0
   18.1024   -1.1322    3.9165 C   0  0  0  0  0
   17.4969    0.1218    4.0169 C   0  0  0  0  0
   16.8018    0.6340    2.9044 C   0  0  0  0  0
   15.9792    2.1508    2.8057 S   0  0  0  0  0
   15.5787    0.2583   -0.5259 N   0  0  0  0  0
   14.7566    1.0118   -1.3261 C   0  0  0  0  0
   14.4355    0.5721   -2.4304 O   0  0  0  0  0
    3.1170    9.6884    0.7449 H   0  0  0  0  0
    4.7287   10.3038    0.3613 H   0  0  0  0  0
    4.2538    9.9555    2.0708 H   0  0  0  0  0
    6.5751    9.9640    1.7973 H   0  0  0  0  0
    8.8511    9.2505    2.3193 H   0  0  0  0  0
    9.5334    6.9029    2.0277 H   0  0  0  0  0
    4.6809    5.3028    1.3419 H   0  0  0  0  0
    4.5978    6.0929   -0.2410 H   0  0  0  0  0
    5.1637    3.6939   -0.4360 H   0  0  0  0  0
    6.3826    4.7489   -1.1403 H   0  0  0  0  0
    6.4924    3.4226    1.6267 H   0  0  0  0  0
    8.5375    4.4812    2.0429 H   0  0  0  0  0
   10.0672    5.0178    0.2514 H   0  0  0  0  0
    8.7498    5.2636   -0.9112 H   0  0  0  0  0
    7.1975    2.3127   -0.8519 H   0  0  0  0  0
    7.9070    1.8532    0.6955 H   0  0  0  0  0
    8.7637    3.4265   -2.4235 H   0  0  0  0  0
    9.3601    1.8553   -1.8961 H   0  0  0  0  0
   11.0228    4.4261   -1.9609 H   0  0  0  0  0
   11.0641    3.1209   -3.1353 H   0  0  0  0  0
   11.7960    1.5184   -1.3637 H   0  0  0  0  0
   11.7665    2.8058   -0.1675 H   0  0  0  0  0
   13.5085    4.0665   -1.4445 H   0  0  0  0  0
   13.5286    2.8064   -2.6778 H   0  0  0  0  0
   17.2838   -1.9393    0.7222 H   0  0  0  0  0
   18.5030   -2.8364    2.6724 H   0  0  0  0  0
   18.6367   -1.5393    4.7720 H   0  0  0  0  0
   17.5565    0.6895    4.9415 H   0  0  0  0  0
   15.8807   -0.6347   -0.8909 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  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 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 20 21  1  0  0  0
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 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
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 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL289758

>  <PubChem CID>
44288392

>  <Formula>
C27H29N3O3S

>  <Molecular Weight>
475.607000

>  <IUPAC Name>
3-[4-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCCCN4C(=O)C5=C(C6=CC=CC=C6S5)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCCCN4C(=O)C5=C(C6=CC=CC=C6S5)NC4=O

>  <InChI Std. ID>
InChI=1S/C27H29N3O3S/c1-33-22-9-6-8-18-19(22)12-11-17-15-29(16-21(17)18)13-4-5-14-30-26(31)25-24(28-27(30)32)20-7-2-3-10-23(20)34-25/h2-3,6-10,17,21H,4-5,11-16H2,1H3,(H,28,32)

>  <InChI Key>
PJUNYVKXGHDWBR-UHFFFAOYSA-N

