
 CHEMBL252818

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.4853    1.4869    2.5064 C   0  0  0  0  0
    2.7716    0.6188    1.3108 C   0  0  0  0  0
    3.1109   -0.5544    1.4262 O   0  0  0  0  0
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    1.4174    1.4131   -2.9056 C   0  0  0  0  0
    2.6835    1.4853   -2.3135 C   0  0  0  0  0
    3.6426    2.3715   -2.7865 C   0  0  0  0  0
    3.3209    3.1998   -3.8753 C   0  0  0  0  0
    2.0339    3.1279   -4.4481 C   0  0  0  0  0
    1.0753    2.2338   -3.9647 C   0  0  0  0  0
    4.3534    4.1528   -4.4446 C   0  0  0  0  0
    4.8102    3.7244   -5.8525 C   0  0  0  0  0
    5.8456    4.5933   -6.4552 N   0  0  0  0  0
    7.1406    4.5377   -5.7413 C   0  0  0  0  0
    7.8494    3.1673   -5.7826 C   0  0  0  0  0
    8.0225    2.6659   -7.1700 N   0  0  0  0  0
    6.7940    2.7883   -7.9976 C   0  0  0  0  0
    6.1196    4.1725   -7.8543 C   0  0  0  0  0
    8.6497    1.4382   -7.2433 C   0  0  0  0  0
    8.0091    0.3086   -7.5436 N   0  0  0  0  0
    9.0415   -0.9669   -7.4288 S   0  0  0  0  0
   10.4348   -0.0562   -7.0232 C   0  0  0  0  0
   11.7438   -0.4992   -6.7702 C   0  0  0  0  0
   12.7225    0.4545   -6.4830 C   0  0  0  0  0
   12.4070    1.8072   -6.4538 C   0  0  0  0  0
   11.0970    2.2345   -6.6975 C   0  0  0  0  0
   10.0736    1.2927   -6.9774 C   0  0  0  0  0
    2.3392    2.5330    2.2240 H   0  0  0  0  0
    3.3302    1.4317    3.1982 H   0  0  0  0  0
    1.5793    1.1259    3.0009 H   0  0  0  0  0
    2.2651    2.1981    0.0638 H   0  0  0  0  0
    3.7341   -0.0046   -1.1314 H   0  0  0  0  0
    1.1949   -0.9147   -0.5781 H   0  0  0  0  0
    1.9767   -1.2132   -2.1321 H   0  0  0  0  0
   -0.1210    0.9070   -1.5108 H   0  0  0  0  0
   -0.0117   -0.2140   -2.9068 H   0  0  0  0  0
    4.6220    2.4126   -2.3196 H   0  0  0  0  0
    1.7744    3.7729   -5.2852 H   0  0  0  0  0
    0.0891    2.1861   -4.4157 H   0  0  0  0  0
    5.2066    4.1922   -3.7581 H   0  0  0  0  0
    3.9290    5.1640   -4.4717 H   0  0  0  0  0
    3.9311    3.7515   -6.5102 H   0  0  0  0  0
    5.1267    2.6756   -5.8184 H   0  0  0  0  0
    7.0236    4.8623   -4.7022 H   0  0  0  0  0
    7.8059    5.2867   -6.1935 H   0  0  0  0  0
    8.8255    3.2858   -5.2981 H   0  0  0  0  0
    7.2851    2.4373   -5.1887 H   0  0  0  0  0
    7.0585    2.6453   -9.0532 H   0  0  0  0  0
    6.0687    2.0087   -7.7335 H   0  0  0  0  0
    6.7668    4.9299   -8.3171 H   0  0  0  0  0
    5.1899    4.1888   -8.4366 H   0  0  0  0  0
   11.9909   -1.5560   -6.8026 H   0  0  0  0  0
   13.7436    0.1329   -6.2895 H   0  0  0  0  0
   13.1819    2.5406   -6.2433 H   0  0  0  0  0
   10.8621    3.2958   -6.6844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
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 14 15  1  0  0  0
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 29 30  2  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252818

>  <PubChem CID>
11384634

>  <Formula>
C24H28N4OS

>  <Molecular Weight>
420.575000

>  <IUPAC Name>
N-[6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-1-yl]acetamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1CCC2=C1C=C(C=C2)CCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
CC(=O)NC1CCC2=C1C=C(C=C2)CCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H28N4OS/c1-17(29)25-22-9-8-19-7-6-18(16-21(19)22)10-11-27-12-14-28(15-13-27)24-20-4-2-3-5-23(20)30-26-24/h2-7,16,22H,8-15H2,1H3,(H,25,29)

>  <InChI Key>
ACZCVZUKGWGYJX-UHFFFAOYSA-N

