
 CHEMBL252031

 61 65  0  0  0  0  0  0  0  0999 V2000
    5.4375   -1.7885   -2.0410 C   0  0  0  0  0
    5.1024   -0.3437   -2.3639 C   0  0  0  0  0
    4.7600    0.4631   -1.1266 C   0  0  0  0  0
    4.6473   -0.0126   -0.0060 O   0  0  0  0  0
    4.5828    1.7977   -1.4047 N   0  0  0  0  0
    4.1934    2.7501   -0.3897 C   0  0  0  0  0
    2.6633    2.7938   -0.2028 C   0  0  0  0  0
    2.2819    4.2546    0.0756 C   0  0  0  0  0
    3.3926    4.9941   -0.6002 C   0  0  0  0  0
    4.4859    4.1553   -0.8304 C   0  0  0  0  0
    5.6607    4.6499   -1.3770 C   0  0  0  0  0
    5.7171    5.9985   -1.7310 C   0  0  0  0  0
    4.6120    6.8464   -1.5223 C   0  0  0  0  0
    3.4399    6.3365   -0.9395 C   0  0  0  0  0
    4.6769    8.2924   -1.9590 C   0  0  0  0  0
    4.1350    8.4624   -3.3897 C   0  0  0  0  0
    4.2473    9.8343   -3.9226 N   0  0  0  0  0
    3.7817    9.8890   -5.3323 C   0  0  0  0  0
    2.2485    9.7610   -5.5373 C   0  0  0  0  0
    1.5208   10.7445   -4.7056 N   0  0  0  0  0
    1.9318   10.6887   -3.2843 C   0  0  0  0  0
    3.4623   10.8304   -3.1554 C   0  0  0  0  0
    0.1685   10.8738   -4.9296 C   0  0  0  0  0
   -0.7503   10.5290   -4.0269 N   0  0  0  0  0
   -2.2537   10.8771   -4.5953 S   0  0  0  0  0
   -1.7489   11.5498   -6.0875 C   0  0  0  0  0
   -2.5277   12.1101   -7.1156 C   0  0  0  0  0
   -1.8759   12.6089   -8.2457 C   0  0  0  0  0
   -0.4914   12.5566   -8.3441 C   0  0  0  0  0
    0.2720   12.0064   -7.3078 C   0  0  0  0  0
   -0.3545   11.4753   -6.1506 C   0  0  0  0  0
    5.6864   -2.3342   -2.9568 H   0  0  0  0  0
    4.5909   -2.2920   -1.5619 H   0  0  0  0  0
    6.2935   -1.8501   -1.3620 H   0  0  0  0  0
    4.2458   -0.3088   -3.0449 H   0  0  0  0  0
    5.9581    0.1248   -2.8617 H   0  0  0  0  0
    4.5492    2.1013   -2.3688 H   0  0  0  0  0
    4.6972    2.5342    0.5590 H   0  0  0  0  0
    2.1545    2.4615   -1.1198 H   0  0  0  0  0
    2.3275    2.1237    0.5981 H   0  0  0  0  0
    1.3024    4.4969   -0.3474 H   0  0  0  0  0
    2.2870    4.4673    1.1489 H   0  0  0  0  0
    6.5203    4.0037   -1.5299 H   0  0  0  0  0
    6.6304    6.3920   -2.1729 H   0  0  0  0  0
    2.5821    6.9783   -0.7583 H   0  0  0  0  0
    5.7123    8.6502   -1.8990 H   0  0  0  0  0
    4.1024    8.8899   -1.2420 H   0  0  0  0  0
    3.1015    8.0967   -3.4315 H   0  0  0  0  0
    4.7173    7.7997   -4.0450 H   0  0  0  0  0
    4.2965    9.1246   -5.9273 H   0  0  0  0  0
    4.1049   10.8520   -5.7500 H   0  0  0  0  0
    2.0385    9.9090   -6.6014 H   0  0  0  0  0
    1.9176    8.7451   -5.2857 H   0  0  0  0  0
    1.4689   11.5139   -2.7281 H   0  0  0  0  0
    1.5989    9.7492   -2.8246 H   0  0  0  0  0
    3.7485   11.8271   -3.5184 H   0  0  0  0  0
    3.7478   10.8263   -2.0985 H   0  0  0  0  0
   -3.6078   12.1637   -7.0305 H   0  0  0  0  0
   -2.4595   13.0504   -9.0499 H   0  0  0  0  0
    0.0046   12.9553   -9.2250 H   0  0  0  0  0
    1.3563   11.9999   -7.3870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 38  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 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  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
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252031

>  <PubChem CID>
44447063

>  <Formula>
C25H30N4OS

>  <Molecular Weight>
434.602000

>  <IUPAC Name>
N-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-1-yl]propanamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H30N4OS/c1-2-24(30)26-22-10-8-19-17-18(7-9-20(19)22)11-12-28-13-15-29(16-14-28)25-21-5-3-4-6-23(21)31-27-25/h3-7,9,17,22H,2,8,10-16H2,1H3,(H,26,30)

>  <InChI Key>
BNPYZAAZLNWAPS-UHFFFAOYSA-N

