
 CHEMBL289627

 58 63  0  0  0  0  0  0  0  0999 V2000
    0.9524   -0.0446   -0.0881 C   0  0  0  0  0
    2.3587    0.0033    0.1106 O   0  0  0  0  0
    2.9596    1.2362    0.0943 C   0  0  0  0  0
    2.2707    2.4491    0.0103 C   0  0  0  0  0
    2.9664    3.6570    0.0233 C   0  0  0  0  0
    4.3551    3.6622    0.1163 C   0  0  0  0  0
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    4.3689    1.2353    0.1781 C   0  0  0  0  0
    5.1160   -0.0716    0.3168 C   0  0  0  0  0
    6.5518    0.0209   -0.1806 C   0  0  0  0  0
    7.2925    1.1761    0.4969 C   0  0  0  0  0
    6.5806    2.5145    0.2756 C   0  0  0  0  0
    7.2335    3.0171   -1.0131 C   0  0  0  0  0
    8.6478    2.6563   -0.8455 N   0  0  0  0  0
    8.6806    1.3732   -0.1269 C   0  0  0  0  0
    9.3476    2.6235   -2.1370 C   0  0  0  0  0
   10.8630    2.3728   -2.0134 C   0  0  0  0  0
   11.5105    2.3399   -3.3233 N   0  0  0  0  0
   11.5168    1.1178   -4.0145 C   0  0  0  0  0
   10.9850    0.1028   -3.5687 O   0  0  0  0  0
   12.1809    1.1831   -5.2927 C   0  0  0  0  0
   12.6954    2.3361   -5.8099 C   0  0  0  0  0
   13.3042    2.1621   -7.0938 C   0  0  0  0  0
   13.9369    3.0943   -7.9559 C   0  0  0  0  0
   14.4774    2.6883   -9.1785 C   0  0  0  0  0
   14.4040    1.3589   -9.5653 C   0  0  0  0  0
   13.7851    0.4134   -8.7387 C   0  0  0  0  0
   13.2318    0.8186   -7.5031 C   0  0  0  0  0
   12.4097   -0.1428   -6.3124 S   0  0  0  0  0
   13.7128   -0.9614   -9.1317 C   0  0  0  0  0
   13.6726   -2.0674   -9.4756 N   0  0  0  0  0
   12.5768    3.4990   -5.0825 N   0  0  0  0  0
   11.9799    3.5424   -3.8469 C   0  0  0  0  0
   11.8825    4.6258   -3.2725 O   0  0  0  0  0
    0.6530   -1.0971   -0.1004 H   0  0  0  0  0
    0.6725    0.3911   -1.0531 H   0  0  0  0  0
    0.4220    0.4419    0.7367 H   0  0  0  0  0
    1.1890    2.4900   -0.0558 H   0  0  0  0  0
    2.4232    4.5967   -0.0334 H   0  0  0  0  0
    4.8793    4.6157    0.1356 H   0  0  0  0  0
    5.1039   -0.3666    1.3732 H   0  0  0  0  0
    4.6192   -0.8631   -0.2561 H   0  0  0  0  0
    7.0701   -0.9240    0.0227 H   0  0  0  0  0
    6.5526    0.1513   -1.2709 H   0  0  0  0  0
    7.3764    0.9665    1.5709 H   0  0  0  0  0
    6.8538    3.1829    1.1058 H   0  0  0  0  0
    7.1172    4.1000   -1.1316 H   0  0  0  0  0
    6.7892    2.5288   -1.8909 H   0  0  0  0  0
    8.9450    0.5268   -0.7721 H   0  0  0  0  0
    9.4404    1.4354    0.6605 H   0  0  0  0  0
    9.2050    3.5899   -2.6382 H   0  0  0  0  0
    8.9001    1.8669   -2.7953 H   0  0  0  0  0
   11.0564    1.4205   -1.5065 H   0  0  0  0  0
   11.3192    3.1588   -1.4000 H   0  0  0  0  0
   14.0082    4.1414   -7.6692 H   0  0  0  0  0
   14.9592    3.4185   -9.8259 H   0  0  0  0  0
   14.8330    1.0545  -10.5190 H   0  0  0  0  0
   12.9288    4.3744   -5.4470 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
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 14 16  1  0  0  0
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 32 58  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL289627

>  <PubChem CID>
10839389

>  <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-6-carbonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
QTWYCMUXHLMHPF-OXJNMPFZSA-N

