
 CHEMBL288450

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.6870   -1.0111   -0.0680 C   0  0  0  0  0
    1.3890   -2.3655   -0.3317 C   0  0  0  0  0
    2.4700   -2.1613   -1.3084 N   0  0  0  0  0
    3.4608   -1.1842   -0.8301 C   0  0  0  0  0
    2.7477    0.1618   -0.5473 C   0  0  0  0  0
    1.5760    0.0976    0.3630 N   0  0  0  0  0
    1.9546   -0.0409    1.7780 C   0  0  0  0  0
    2.5537    1.2454    2.3716 C   0  0  0  0  0
    2.7594    1.0530    3.7743 O   0  0  0  0  0
    3.2615    2.2378    4.3985 C   0  0  0  0  0
    3.3695    1.9881    5.9015 C   0  0  0  0  0
    3.9912    3.0829    6.6192 N   0  0  0  0  0
    5.4210    3.1375    6.8719 C   0  0  0  0  0
    5.5686    4.4385    7.5881 C   0  0  0  0  0
    6.6964    5.0223    8.1380 C   0  0  0  0  0
    6.5534    6.2628    8.7709 C   0  0  0  0  0
    5.3003    6.9007    8.8428 C   0  0  0  0  0
    4.1676    6.3084    8.2819 C   0  0  0  0  0
    4.3321    5.0822    7.6674 C   0  0  0  0  0
    3.3252    4.2298    7.0179 C   0  0  0  0  0
    2.1527    4.5112    6.8735 O   0  0  0  0  0
    2.9069   -3.2193   -2.0593 C   0  0  0  0  0
    4.1580   -3.6755   -2.0258 N   0  0  0  0  0
    4.3319   -4.9019   -3.1116 S   0  0  0  0  0
    2.7335   -4.8510   -3.7288 C   0  0  0  0  0
    2.1455   -5.6189   -4.7497 C   0  0  0  0  0
    0.8120   -5.3718   -5.0856 C   0  0  0  0  0
    0.0891   -4.3832   -4.4318 C   0  0  0  0  0
    0.6892   -3.6194   -3.4257 C   0  0  0  0  0
    2.0356   -3.8561   -3.0405 C   0  0  0  0  0
    0.2002   -0.6931   -1.0000 H   0  0  0  0  0
   -0.1269   -1.1510    0.6536 H   0  0  0  0  0
    0.6425   -3.0843   -0.6843 H   0  0  0  0  0
    1.8004   -2.7708    0.6016 H   0  0  0  0  0
    3.9597   -1.5555    0.0739 H   0  0  0  0  0
    4.2325   -1.0054   -1.5891 H   0  0  0  0  0
    3.4807    0.8954   -0.1967 H   0  0  0  0  0
    2.3847    0.5562   -1.5062 H   0  0  0  0  0
    2.6374   -0.8822    1.9471 H   0  0  0  0  0
    1.0589   -0.2686    2.3721 H   0  0  0  0  0
    1.8644    2.0841    2.2165 H   0  0  0  0  0
    3.5160    1.4823    1.9070 H   0  0  0  0  0
    2.5885    3.0810    4.2032 H   0  0  0  0  0
    4.2466    2.4746    3.9797 H   0  0  0  0  0
    3.9292    1.0682    6.1055 H   0  0  0  0  0
    2.3612    1.8392    6.3059 H   0  0  0  0  0
    5.9599    3.1365    5.9198 H   0  0  0  0  0
    5.7101    2.2887    7.4980 H   0  0  0  0  0
    7.6662    4.5370    8.0895 H   0  0  0  0  0
    7.4223    6.7427    9.2176 H   0  0  0  0  0
    5.2144    7.8630    9.3429 H   0  0  0  0  0
    3.1925    6.7805    8.3312 H   0  0  0  0  0
    2.7158   -6.3794   -5.2745 H   0  0  0  0  0
    0.3396   -5.9524   -5.8750 H   0  0  0  0  0
   -0.9452   -4.1913   -4.7078 H   0  0  0  0  0
    0.1202   -2.8285   -2.9449 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
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 12 20  1  0  0  0
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 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL288450

>  <PubChem CID>
10764716

>  <Formula>
C23H26N4O2S

>  <Molecular Weight>
422.547000

>  <IUPAC Name>
2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]ethyl]-3H-isoindol-1-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCOCCN2CC3=CC=CC=C3C2=O)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CN(CCN1CCOCCN2CC3=CC=CC=C3C2=O)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H26N4O2S/c28-23-19-6-2-1-5-18(19)17-27(23)14-16-29-15-13-25-9-11-26(12-10-25)22-20-7-3-4-8-21(20)30-24-22/h1-8H,9-17H2

>  <InChI Key>
ABANXTFMSGCHMG-UHFFFAOYSA-N

