
 CHEMBL43909

 65 71  0  0  0  0  0  0  0  0999 V2000
    2.4384   -2.4085    0.5419 C   0  0  0  0  0
    3.7495   -1.8624    0.5887 O   0  0  0  0  0
    3.8824   -0.5112    0.3952 C   0  0  0  0  0
    2.8130    0.3683    0.2084 C   0  0  0  0  0
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    4.3452    2.2280    0.0525 C   0  0  0  0  0
    5.4385    1.3665    0.2300 C   0  0  0  0  0
    5.2047   -0.0155    0.3965 C   0  0  0  0  0
    6.3637   -0.9551    0.6393 C   0  0  0  0  0
    7.6624   -0.4393    0.0347 C   0  0  0  0  0
    7.9760    0.9709    0.5380 C   0  0  0  0  0
    6.8337    1.9514    0.2465 C   0  0  0  0  0
    7.2567    2.5512   -1.0946 C   0  0  0  0  0
    8.7094    2.7263   -0.9454 N   0  0  0  0  0
    9.1928    1.5579   -0.1943 C   0  0  0  0  0
    9.3542    2.8933   -2.2579 C   0  0  0  0  0
   10.8752    3.1605   -2.2218 C   0  0  0  0  0
   11.2469    4.3351   -1.4387 N   0  0  0  0  0
   11.9492    4.1337   -0.2386 C   0  0  0  0  0
   12.2938    3.0251    0.1626 O   0  0  0  0  0
   12.2643    5.3590    0.4523 C   0  0  0  0  0
   11.9239    6.5936   -0.0278 C   0  0  0  0  0
   12.3498    7.6482    0.8205 C   0  0  0  0  0
   12.1656    8.9869    0.6352 N   0  0  0  0  0
   12.6840    9.7806    1.6093 C   0  0  0  0  0
   13.3637    9.2209    2.6971 C   0  0  0  0  0
   13.5672    7.8938    2.9094 N   0  0  0  0  0
   13.0265    7.1439    1.9274 C   0  0  0  0  0
   13.1118    5.4401    1.9229 S   0  0  0  0  0
   12.4643   11.2432    1.4317 C   0  0  0  0  0
   11.7583   11.7325    0.3117 C   0  0  0  0  0
   11.5223   13.0985    0.1190 C   0  0  0  0  0
   11.9891   14.0218    1.0456 C   0  0  0  0  0
   12.6908   13.5781    2.1599 C   0  0  0  0  0
   12.9249   12.2093    2.3491 C   0  0  0  0  0
   11.2539    6.6888   -1.2257 N   0  0  0  0  0
   10.9205    5.5856   -1.9695 C   0  0  0  0  0
   10.3781    5.7425   -3.0640 O   0  0  0  0  0
    2.5229   -3.4915    0.6762 H   0  0  0  0  0
    1.9685   -2.2316   -0.4314 H   0  0  0  0  0
    1.8209   -2.0195    1.3582 H   0  0  0  0  0
    1.7839    0.0260    0.1991 H   0  0  0  0  0
    2.2069    2.4117   -0.1002 H   0  0  0  0  0
    4.5027    3.2980   -0.0677 H   0  0  0  0  0
    6.4797   -1.0911    1.7214 H   0  0  0  0  0
    6.1626   -1.9385    0.1992 H   0  0  0  0  0
    8.4824   -1.1189    0.2958 H   0  0  0  0  0
    7.5830   -0.4459   -1.0606 H   0  0  0  0  0
    8.1619    0.9298    1.6191 H   0  0  0  0  0
    6.8616    2.7369    1.0165 H   0  0  0  0  0
    6.7636    3.5106   -1.2855 H   0  0  0  0  0
    7.0109    1.8694   -1.9203 H   0  0  0  0  0
    9.6641    0.8066   -0.8390 H   0  0  0  0  0
    9.9398    1.8842    0.5357 H   0  0  0  0  0
    8.8659    3.7301   -2.7715 H   0  0  0  0  0
    9.1800    2.0069   -2.8826 H   0  0  0  0  0
   11.2207    3.3216   -3.2509 H   0  0  0  0  0
   11.3977    2.2695   -1.8580 H   0  0  0  0  0
   13.7903    9.8374    3.4807 H   0  0  0  0  0
   11.3733   11.0410   -0.4369 H   0  0  0  0  0
   10.9717   13.4343   -0.7562 H   0  0  0  0  0
   11.8058   15.0830    0.9003 H   0  0  0  0  0
   13.0584   14.2964    2.8890 H   0  0  0  0  0
   13.4777   11.9309    3.2418 H   0  0  0  0  0
   11.0200    7.6041   -1.5927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  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 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
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 22 36  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
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 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL43909

>  <PubChem CID>
10602180

>  <Formula>
C29H27N5O3S

>  <Molecular Weight>
525.627000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O

>  <InChI Std. ID>
InChI=1S/C29H27N5O3S/c1-37-23-9-5-8-19-20(23)11-10-18-15-33(16-21(18)19)12-13-34-28(35)26-24(32-29(34)36)25-27(38-26)30-14-22(31-25)17-6-3-2-4-7-17/h2-9,14,18,21H,10-13,15-16H2,1H3,(H,32,36)/t18-,21+/m0/s1

>  <InChI Key>
QQGYNGUUZMLKBV-GHTZIAJQSA-N

