
 CHEMBL3099957

 55 59  0  0  0  0  0  0  0  0999 V2000
    3.9029    9.1458    6.5215 C   0  0  0  0  0
    5.2115    8.4415    6.3921 C   0  0  0  0  0
    5.7385    8.0441    5.2565 N   0  0  0  0  0
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    8.5415    6.7727    7.2526 C   0  0  0  0  0
    7.3447    7.3675    6.8275 C   0  0  0  0  0
    6.1371    8.1185    7.7960 S   0  0  0  0  0
    7.5098    6.9951    3.1712 O   0  0  0  0  0
    7.9343    5.9536    2.2798 C   0  0  0  0  0
    6.9175    4.8044    2.2514 C   0  0  0  0  0
    5.7437    5.1696    1.3194 C   0  0  0  0  0
    4.6233    4.1889    1.3330 N   0  0  0  0  0
    3.9084    4.1614    2.6206 C   0  0  0  0  0
    3.2716    5.4999    2.9835 C   0  0  0  0  0
    2.3722    6.0593    1.8584 C   0  0  0  0  0
    2.9856    5.8726    0.4588 C   0  0  0  0  0
    3.6502    4.5103    0.2710 C   0  0  0  0  0
    0.9347    5.4764    1.9338 C   0  0  0  0  0
    0.2357    6.5991    2.6055 C   0  0  0  0  0
    1.0603    7.7093    2.6371 C   0  0  0  0  0
    2.2843    7.5028    2.0737 O   0  0  0  0  0
    0.6623    8.9156    3.1751 C   0  0  0  0  0
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   -1.0519    6.6677    3.1094 C   0  0  0  0  0
   -3.0704    8.0124    4.2967 Cl  0  0  0  0  0
    7.5358    3.6090    1.7611 O   0  0  0  0  0
    3.4154    8.9252    7.4777 H   0  0  0  0  0
    3.2224    8.8359    5.7234 H   0  0  0  0  0
    4.0469   10.2286    6.4523 H   0  0  0  0  0
    9.7866    5.9179    4.2312 H   0  0  0  0  0
   10.3309    5.7884    6.5851 H   0  0  0  0  0
    8.8070    6.7371    8.3048 H   0  0  0  0  0
    8.9455    5.5899    2.4736 H   0  0  0  0  0
    8.0005    6.4094    1.2835 H   0  0  0  0  0
    6.5708    4.6062    3.2694 H   0  0  0  0  0
    6.1402    5.1888    0.2945 H   0  0  0  0  0
    5.4078    6.1856    1.5467 H   0  0  0  0  0
    4.5752    3.8348    3.4253 H   0  0  0  0  0
    3.1319    3.3859    2.5759 H   0  0  0  0  0
    2.6949    5.3836    3.9104 H   0  0  0  0  0
    4.0503    6.2296    3.2388 H   0  0  0  0  0
    2.2215    6.0161   -0.3159 H   0  0  0  0  0
    3.7130    6.6712    0.2636 H   0  0  0  0  0
    2.8821    3.7265    0.2368 H   0  0  0  0  0
    4.1445    4.4733   -0.7078 H   0  0  0  0  0
    0.8828    4.5452    2.5055 H   0  0  0  0  0
    0.4957    5.3141    0.9438 H   0  0  0  0  0
    1.3361    9.7658    3.1863 H   0  0  0  0  0
   -0.9701    9.9357    4.1313 H   0  0  0  0  0
   -1.7144    5.8105    3.0697 H   0  0  0  0  0
    6.7914    3.0102    1.5519 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
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  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3099957

>  <PubChem CID>
69437067

>  <Formula>
C23H25ClN2O3S

>  <Molecular Weight>
444.974000

>  <IUPAC Name>
(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1,3-benzothiazol-4-yl)oxy]propan-2-ol

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2S1)OCC(CN3CCC4(CC3)CC5=C(O4)C=CC(=C5)Cl)O

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2S1)OC[C@H](CN3CCC4(CC3)CC5=C(O4)C=CC(=C5)Cl)O

>  <InChI Std. ID>
InChI=1S/C23H25ClN2O3S/c1-15-25-22-20(3-2-4-21(22)30-15)28-14-18(27)13-26-9-7-23(8-10-26)12-16-11-17(24)5-6-19(16)29-23/h2-6,11,18,27H,7-10,12-14H2,1H3/t18-/m0/s1

>  <InChI Key>
CVGAXTRRJOEDEZ-SFHVURJKSA-N

