
 CHEMBL40780

 58 63  0  0  0  0  0  0  0  0999 V2000
    1.1681   -0.1428   -0.7449 C   0  0  0  0  0
    2.3661   -0.0357    0.0163 O   0  0  0  0  0
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    6.5820    0.0831   -0.1701 C   0  0  0  0  0
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    6.5308    2.5696    0.3112 C   0  0  0  0  0
    7.2011    3.0801   -0.9654 C   0  0  0  0  0
    8.6194    2.7432   -0.7771 N   0  0  0  0  0
    8.6718    1.4899   -0.0080 C   0  0  0  0  0
    9.3264    2.6715   -2.0623 C   0  0  0  0  0
   10.8513    2.5037   -1.9200 C   0  0  0  0  0
   11.4994    2.3921   -3.2250 N   0  0  0  0  0
   11.8467    3.5817   -3.8825 C   0  0  0  0  0
   11.6323    4.6931   -3.4021 O   0  0  0  0  0
   12.4564    3.3700   -5.1705 C   0  0  0  0  0
   12.6368    2.1335   -5.7220 C   0  0  0  0  0
   13.2611    2.1743   -7.0101 C   0  0  0  0  0
   13.5231    3.4992   -7.3843 C   0  0  0  0  0
   13.0105    4.6160   -6.1688 S   0  0  0  0  0
   14.1304    3.8167   -8.6162 C   0  0  0  0  0
   14.4846    2.7786   -9.4844 C   0  0  0  0  0
   14.2371    1.4542   -9.1332 C   0  0  0  0  0
   13.6305    1.1438   -7.9097 C   0  0  0  0  0
   15.1048    3.0851  -10.7419 C   0  0  0  0  0
   15.6056    3.3298  -11.7579 N   0  0  0  0  0
   12.2102    1.0278   -5.0199 N   0  0  0  0  0
   11.6134    1.1211   -3.7857 C   0  0  0  0  0
   11.2043    0.0945   -3.2433 O   0  0  0  0  0
    0.9574   -1.2075   -0.8849 H   0  0  0  0  0
    1.2790    0.3081   -1.7374 H   0  0  0  0  0
    0.3225    0.2946   -0.2059 H   0  0  0  0  0
    1.1464    2.3982   -0.0963 H   0  0  0  0  0
    2.3228    4.5475   -0.0316 H   0  0  0  0  0
    4.7766    4.6284    0.1656 H   0  0  0  0  0
    5.0932   -0.3770    1.3237 H   0  0  0  0  0
    4.6733   -0.8437   -0.3321 H   0  0  0  0  0
    7.1183   -0.8508    0.0370 H   0  0  0  0  0
    6.6175    0.2303   -1.2577 H   0  0  0  0  0
    7.3075    1.0265    1.6263 H   0  0  0  0  0
    6.7706    3.2466    1.1445 H   0  0  0  0  0
    7.0698    4.1609   -1.0879 H   0  0  0  0  0
    6.7791    2.5855   -1.8508 H   0  0  0  0  0
    9.0138    0.6323   -0.5994 H   0  0  0  0  0
    9.3829    1.6229    0.8154 H   0  0  0  0  0
    9.1402    3.5995   -2.6183 H   0  0  0  0  0
    8.9191    1.8583   -2.6780 H   0  0  0  0  0
   11.0886    1.6092   -1.3337 H   0  0  0  0  0
   11.2699    3.3600   -1.3786 H   0  0  0  0  0
   14.3187    4.8558   -8.8796 H   0  0  0  0  0
   14.5138    0.6450   -9.8080 H   0  0  0  0  0
   13.4472    0.1022   -7.6569 H   0  0  0  0  0
   12.3016    0.1006   -5.4146 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
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  3  8  1  0  0  0
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  4 38  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  9 42  1  0  0  0
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 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL40780

>  <PubChem CID>
10839391

>  <Formula>
C26H24N4O3S

>  <Molecular Weight>
472.563000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-7-carbonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H24N4O3S/c1-33-21-4-2-3-17-18(21)8-6-16-13-29(14-20(16)17)9-10-30-25(31)24-23(28-26(30)32)19-7-5-15(12-27)11-22(19)34-24/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,28,32)/t16-,20+/m0/s1

>  <InChI Key>
BEGSWXFCPNJFKG-OXJNMPFZSA-N

