
 CHEMBL40564

 60 65  0  0  0  0  0  0  0  0999 V2000
    0.8521   -0.2228    0.1547 C   0  0  0  0  0
    2.2625   -0.1140    0.2913 O   0  0  0  0  0
    2.8045    1.1461    0.2731 C   0  0  0  0  0
    2.0572    2.3259    0.2127 C   0  0  0  0  0
    2.6943    3.5657    0.2200 C   0  0  0  0  0
    4.0820    3.6360    0.2875 C   0  0  0  0  0
    4.8555    2.4666    0.3436 C   0  0  0  0  0
    4.2136    1.2108    0.3287 C   0  0  0  0  0
    5.0245   -0.0614    0.4375 C   0  0  0  0  0
    6.4673    0.1068   -0.0255 C   0  0  0  0  0
    7.1285    1.3011    0.6681 C   0  0  0  0  0
    6.3589    2.5955    0.4042 C   0  0  0  0  0
    6.9678    3.0672   -0.9168 C   0  0  0  0  0
    8.3996    2.7672   -0.7766 N   0  0  0  0  0
    8.5200    1.5829    0.0908 C   0  0  0  0  0
    9.0807    2.5848   -2.0617 C   0  0  0  0  0
    9.0730    3.8562   -2.9168 C   0  0  0  0  0
    9.7906    3.6180   -4.2475 C   0  0  0  0  0
    9.7698    4.8089   -5.0897 N   0  0  0  0  0
    8.6495    5.0052   -5.9148 C   0  0  0  0  0
    7.7037    4.2189   -5.9430 O   0  0  0  0  0
    8.7223    6.2056   -6.7073 C   0  0  0  0  0
    9.7621    7.0888   -6.6348 C   0  0  0  0  0
    9.6232    8.2003   -7.5243 C   0  0  0  0  0
   10.4598    9.3176   -7.7695 C   0  0  0  0  0
   10.0985   10.2792   -8.7183 C   0  0  0  0  0
    8.9136   10.1526   -9.4296 C   0  0  0  0  0
    8.0646    9.0663   -9.2083 C   0  0  0  0  0
    8.4316    8.0972   -8.2544 C   0  0  0  0  0
    7.5438    6.6779   -7.8228 S   0  0  0  0  0
   10.7910    6.8319   -5.7569 N   0  0  0  0  0
   10.8247    5.7122   -4.9640 C   0  0  0  0  0
   11.7696    5.5581   -4.1906 O   0  0  0  0  0
    0.5982   -1.2872    0.1515 H   0  0  0  0  0
    0.5117    0.2022   -0.7955 H   0  0  0  0  0
    0.3374    0.2386    1.0037 H   0  0  0  0  0
    0.9738    2.3167    0.1669 H   0  0  0  0  0
    2.1066    4.4790    0.1780 H   0  0  0  0  0
    4.5623    4.6125    0.3004 H   0  0  0  0  0
    5.0075   -0.3907    1.4836 H   0  0  0  0  0
    4.5733   -0.8553   -0.1694 H   0  0  0  0  0
    7.0286   -0.8096    0.1933 H   0  0  0  0  0
    6.4888    0.2316   -1.1159 H   0  0  0  0  0
    7.1871    1.1013    1.7455 H   0  0  0  0  0
    6.6151    3.3102    1.2004 H   0  0  0  0  0
    6.8027    4.1393   -1.0694 H   0  0  0  0  0
    6.5213    2.5309   -1.7649 H   0  0  0  0  0
    8.9260    0.7037   -0.4240 H   0  0  0  0  0
    9.2140    1.8307    0.9024 H   0  0  0  0  0
    8.6281    1.7564   -2.6226 H   0  0  0  0  0
   10.1261    2.3097   -1.8712 H   0  0  0  0  0
    9.5595    4.6751   -2.3723 H   0  0  0  0  0
    8.0449    4.1789   -3.1190 H   0  0  0  0  0
    9.3116    2.7910   -4.7856 H   0  0  0  0  0
   10.8288    3.3181   -4.0634 H   0  0  0  0  0
   11.3929    9.4342   -7.2246 H   0  0  0  0  0
   10.7518   11.1297   -8.9002 H   0  0  0  0  0
    8.6415   10.9046  -10.1670 H   0  0  0  0  0
    7.1375    8.9704   -9.7668 H   0  0  0  0  0
   11.5637    7.4784   -5.6706 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
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 32  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 30  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL40564

>  <PubChem CID>
44288359

>  <Formula>
C26H27N3O3S

>  <Molecular Weight>
461.580000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCCN4C(=O)C5=C(C6=CC=CC=C6S5)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCCN4C(=O)C5=C(C6=CC=CC=C6S5)NC4=O

>  <InChI Std. ID>
InChI=1S/C26H27N3O3S/c1-32-21-8-4-7-17-18(21)11-10-16-14-28(15-20(16)17)12-5-13-29-25(30)24-23(27-26(29)31)19-6-2-3-9-22(19)33-24/h2-4,6-9,16,20H,5,10-15H2,1H3,(H,27,31)

>  <InChI Key>
JSVIAXKQDMQOAP-UHFFFAOYSA-N

