
 CHEMBL294730

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.5236   -6.4464    0.8610 C   0  0  0  0  0
   -0.6634   -5.4068    0.3540 N   0  0  0  0  0
    0.6970   -5.3035    0.7062 C   0  0  0  0  0
    1.3332   -4.2262    0.0923 C   0  0  0  0  0
    2.6769   -3.9598    0.3057 C   0  0  0  0  0
    3.4070   -4.7999    1.1591 C   0  0  0  0  0
    2.7540   -5.8791    1.7901 C   0  0  0  0  0
    1.3979   -6.1398    1.5614 C   0  0  0  0  0
    4.8803   -4.5460    1.3871 C   0  0  0  0  0
    5.7869   -5.7157    0.9804 C   0  0  0  0  0
    5.6730   -6.0625   -0.5130 C   0  0  0  0  0
    6.5914   -7.1352   -0.9404 N   0  0  0  0  0
    6.4690   -7.3261   -2.4139 C   0  0  0  0  0
    7.3003   -8.5077   -2.9726 C   0  0  0  0  0
    6.9731   -9.7490   -2.2391 N   0  0  0  0  0
    7.1537   -9.5933   -0.7885 C   0  0  0  0  0
    6.2819   -8.4254   -0.2744 C   0  0  0  0  0
    7.5027  -10.9020   -2.8513 C   0  0  0  0  0
    8.6319  -11.5653   -2.3403 C   0  0  0  0  0
    9.1433  -12.7135   -2.9509 C   0  0  0  0  0
    8.5364  -13.2240   -4.0920 C   0  0  0  0  0
    7.4157  -12.5890   -4.6248 C   0  0  0  0  0
    6.8892  -11.4446   -4.0093 C   0  0  0  0  0
    5.7849  -10.7831   -4.4997 O   0  0  0  0  0
    4.8069  -11.6034   -5.1266 C   0  0  0  0  0
    0.2073   -3.3309   -0.9365 S   0  0  0  0  0
   -1.1190   -4.4325   -0.5221 C   0  0  0  0  0
   -2.2481   -4.3062   -0.9700 O   0  0  0  0  0
   -1.1289   -7.4223    0.5623 H   0  0  0  0  0
   -2.5374   -6.3443    0.4627 H   0  0  0  0  0
   -1.5693   -6.3802    1.9522 H   0  0  0  0  0
    3.1496   -3.1168   -0.1902 H   0  0  0  0  0
    3.3062   -6.5323    2.4637 H   0  0  0  0  0
    0.9246   -6.9836    2.0516 H   0  0  0  0  0
    5.0268   -4.3292    2.4528 H   0  0  0  0  0
    5.1959   -3.6443    0.8475 H   0  0  0  0  0
    5.5409   -6.5844    1.5997 H   0  0  0  0  0
    6.8253   -5.4473    1.2122 H   0  0  0  0  0
    5.9088   -5.1540   -1.0826 H   0  0  0  0  0
    4.6396   -6.3355   -0.7595 H   0  0  0  0  0
    6.7961   -6.4108   -2.9221 H   0  0  0  0  0
    5.4160   -7.4910   -2.6813 H   0  0  0  0  0
    7.0840   -8.5997   -4.0432 H   0  0  0  0  0
    8.3706   -8.2843   -2.8697 H   0  0  0  0  0
    6.8481  -10.5086   -0.2671 H   0  0  0  0  0
    8.2030   -9.3876   -0.5413 H   0  0  0  0  0
    5.2227   -8.6796   -0.4148 H   0  0  0  0  0
    6.4658   -8.3446    0.8018 H   0  0  0  0  0
    9.1491  -11.1863   -1.4646 H   0  0  0  0  0
   10.0219  -13.2003   -2.5361 H   0  0  0  0  0
    8.9389  -14.1119   -4.5720 H   0  0  0  0  0
    6.9752  -12.9966   -5.5281 H   0  0  0  0  0
    5.1165  -11.8687   -6.1423 H   0  0  0  0  0
    3.8831  -11.0220   -5.2046 H   0  0  0  0  0
    4.5874  -12.5000   -4.5361 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
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 26  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  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 39  1  0  0  0
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 12 17  1  0  0  0
 12 13  1  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
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 20 21  2  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL294730

>  <PubChem CID>
10644514

>  <Formula>
C22H27N3O2S

>  <Molecular Weight>
397.537000

>  <IUPAC Name>
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)CCCN3CCN(CC3)C4=CC=CC=C4OC)SC1=O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)CCCN3CCN(CC3)C4=CC=CC=C4OC)SC1=O

>  <InChI Std. ID>
InChI=1S/C22H27N3O2S/c1-23-19-10-9-17(16-21(19)28-22(23)26)6-5-11-24-12-14-25(15-13-24)18-7-3-4-8-20(18)27-2/h3-4,7-10,16H,5-6,11-15H2,1-2H3

>  <InChI Key>
HQRJJQDPSVJHQO-UHFFFAOYSA-N

