
 CHEMBL291839

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.6831    0.1718    0.6235 C   0  0  0  0  0
    2.1029    0.2087    0.6733 O   0  0  0  0  0
    2.7105    1.4288    0.5176 C   0  0  0  0  0
    2.0263    2.6360    0.3478 C   0  0  0  0  0
    2.7289    3.8327    0.2158 C   0  0  0  0  0
    4.1195    3.8325    0.2539 C   0  0  0  0  0
    4.8301    2.6339    0.4177 C   0  0  0  0  0
    4.1219    1.4203    0.5406 C   0  0  0  0  0
    4.8658    0.1219    0.7619 C   0  0  0  0  0
    6.3063    0.1645    0.2635 C   0  0  0  0  0
    7.0421    1.3828    0.8284 C   0  0  0  0  0
    6.3389    2.6845    0.4434 C   0  0  0  0  0
    6.9462    2.9832   -0.9281 C   0  0  0  0  0
    8.3614    2.6172   -0.7796 N   0  0  0  0  0
    8.4375    1.5310    0.2125 C   0  0  0  0  0
    9.0000    2.2510   -2.0516 C   0  0  0  0  0
    9.0255    3.3964   -3.0826 C   0  0  0  0  0
    9.6593    2.9864   -4.3331 N   0  0  0  0  0
   11.0498    3.1444   -4.4417 C   0  0  0  0  0
   11.7408    3.5857   -3.5256 O   0  0  0  0  0
   11.5755    2.7260   -5.7157 C   0  0  0  0  0
   10.8006    2.1742   -6.6978 C   0  0  0  0  0
   11.5421    1.8443   -7.8590 C   0  0  0  0  0
   12.8766    2.1673   -7.7077 C   0  0  0  0  0
   13.2052    2.8540   -6.1672 S   0  0  0  0  0
    9.4579    1.9965   -6.4710 N   0  0  0  0  0
    8.8559    2.3726   -5.2945 C   0  0  0  0  0
    7.6557    2.1479   -5.1382 O   0  0  0  0  0
    0.3721   -0.8709    0.7397 H   0  0  0  0  0
    0.3108    0.5225   -0.3448 H   0  0  0  0  0
    0.2454    0.7432    1.4485 H   0  0  0  0  0
    0.9432    2.6820    0.3197 H   0  0  0  0  0
    2.1899    4.7679    0.0882 H   0  0  0  0  0
    4.6512    4.7773    0.1589 H   0  0  0  0  0
    4.8526   -0.1026    1.8355 H   0  0  0  0  0
    4.3607   -0.7011    0.2428 H   0  0  0  0  0
    6.8223   -0.7558    0.5625 H   0  0  0  0  0
    6.3128    0.1820   -0.8341 H   0  0  0  0  0
    7.1064    1.2874    1.9197 H   0  0  0  0  0
    6.6493    3.4612    1.1582 H   0  0  0  0  0
    6.8402    4.0422   -1.1877 H   0  0  0  0  0
    6.4527    2.3912   -1.7104 H   0  0  0  0  0
    8.7959    0.5816   -0.2032 H   0  0  0  0  0
    9.1523    1.8341    0.9866 H   0  0  0  0  0
    8.5051    1.3731   -2.4879 H   0  0  0  0  0
   10.0372    1.9531   -1.8498 H   0  0  0  0  0
    9.5611    4.2579   -2.6662 H   0  0  0  0  0
    8.0068    3.7328   -3.3068 H   0  0  0  0  0
   11.1388    1.3986   -8.7596 H   0  0  0  0  0
   13.6788    2.0344   -8.4212 H   0  0  0  0  0
    8.8693    1.5665   -7.1727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  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 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL291839

>  <PubChem CID>
10692195

>  <Formula>
C21H23N3O3S

>  <Molecular Weight>
397.493000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C=CS5)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C=CS5)NC4=O

>  <InChI Std. ID>
InChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-16(13)14)8-9-24-20(25)19-17(7-10-28-19)22-21(24)26/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3,(H,22,26)/t13-,16+/m0/s1

>  <InChI Key>
CAEZRWQRXPFXAO-XJKSGUPXSA-N

