
 CHEMBL41444

 57 62  0  0  0  0  0  0  0  0999 V2000
    1.1330   -0.1545   -0.6947 C   0  0  0  0  0
    2.3580   -0.0943    0.0282 O   0  0  0  0  0
    2.9635    1.1368    0.0587 C   0  0  0  0  0
    2.2510    2.3383    0.0838 C   0  0  0  0  0
    2.9292    3.5535    0.1497 C   0  0  0  0  0
    4.3209    3.5736    0.1972 C   0  0  0  0  0
    5.0572    2.3781    0.1850 C   0  0  0  0  0
    4.3715    1.1474    0.1186 C   0  0  0  0  0
    5.1344   -0.1556    0.1685 C   0  0  0  0  0
    6.5629   -0.0154   -0.3397 C   0  0  0  0  0
    7.2958    1.1105    0.3941 C   0  0  0  0  0
    6.5655    2.4500    0.2497 C   0  0  0  0  0
    7.2024    3.0274   -1.0156 C   0  0  0  0  0
    8.6232    2.6874   -0.8593 N   0  0  0  0  0
    8.6770    1.3600   -0.2269 C   0  0  0  0  0
    9.3403    2.7526   -2.1392 C   0  0  0  0  0
   10.8650    2.5723   -1.9979 C   0  0  0  0  0
   11.5276    2.5885   -3.3000 N   0  0  0  0  0
   11.6273    1.3725   -3.9934 C   0  0  0  0  0
   11.1843    0.3162   -3.5445 O   0  0  0  0  0
   12.2706    1.4931   -5.2779 C   0  0  0  0  0
   12.6910    2.6851   -5.7945 C   0  0  0  0  0
   13.2798    2.5639   -7.0932 C   0  0  0  0  0
   13.2828    1.2241   -7.5056 C   0  0  0  0  0
   12.5760    0.1920   -6.3124 S   0  0  0  0  0
   13.8093    0.8361   -8.7537 C   0  0  0  0  0
   14.3350    1.8160   -9.5995 C   0  0  0  0  0
   14.3386    3.1476   -9.2111 C   0  0  0  0  0
   13.8215    3.5349   -7.9722 C   0  0  0  0  0
   14.9852    4.3429  -10.2676 Cl  0  0  0  0  0
   12.5008    3.8319   -5.0568 N   0  0  0  0  0
   11.9084    3.8245   -3.8184 C   0  0  0  0  0
   11.7324    4.8956   -3.2382 O   0  0  0  0  0
    0.9121   -1.2087   -0.8876 H   0  0  0  0  0
    1.2089    0.3523   -1.6634 H   0  0  0  0  0
    0.3103    0.2545   -0.1004 H   0  0  0  0  0
    1.1664    2.3530    0.0794 H   0  0  0  0  0
    2.3715    4.4859    0.1779 H   0  0  0  0  0
    4.8327    4.5321    0.2609 H   0  0  0  0  0
    5.1397   -0.5142    1.2050 H   0  0  0  0  0
    4.6375   -0.9162   -0.4449 H   0  0  0  0  0
    7.0959   -0.9631   -0.1969 H   0  0  0  0  0
    6.5479    0.1768   -1.4208 H   0  0  0  0  0
    7.3901    0.8448    1.4548 H   0  0  0  0  0
    6.8401    3.0770    1.1113 H   0  0  0  0  0
    7.0630    4.1119   -1.0825 H   0  0  0  0  0
    6.7698    2.5711   -1.9161 H   0  0  0  0  0
    8.9421    0.5616   -0.9306 H   0  0  0  0  0
    9.4437    1.3765    0.5558 H   0  0  0  0  0
    9.1582    3.7339   -2.5968 H   0  0  0  0  0
    8.9404    2.0084   -2.8409 H   0  0  0  0  0
   11.0971    1.6249   -1.4984 H   0  0  0  0  0
   11.2745    3.3724   -1.3694 H   0  0  0  0  0
   13.8045   -0.2075   -9.0574 H   0  0  0  0  0
   14.7399    1.5245  -10.5659 H   0  0  0  0  0
   13.8332    4.5831   -7.6864 H   0  0  0  0  0
   12.7816    4.7327   -5.4223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  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 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
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 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
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 15 49  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 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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 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
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 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL41444

>  <PubChem CID>
10553935

>  <Formula>
C25H24ClN3O3S

>  <Molecular Weight>
481.995000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-chloro-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC(=C6)Cl)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC(=C6)Cl)NC4=O

>  <InChI Std. ID>
InChI=1S/C25H24ClN3O3S/c1-32-20-4-2-3-16-17(20)7-5-14-12-28(13-19(14)16)9-10-29-24(30)23-22(27-25(29)31)18-11-15(26)6-8-21(18)33-23/h2-4,6,8,11,14,19H,5,7,9-10,12-13H2,1H3,(H,27,31)/t14-,19+/m0/s1

>  <InChI Key>
OGKGHTJVLKHAMN-IFXJQAMLSA-N

