
 CHEMBL1289545

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.3075   -2.7882    0.5586 C   0  0  0  0  0
    4.4388   -1.3227    0.3357 C   0  0  0  0  0
    5.4774   -0.6021    0.6995 N   0  0  0  0  0
    5.2856    0.7403    0.3624 C   0  0  0  0  0
    4.0663    0.9891   -0.2488 C   0  0  0  0  0
    3.1749   -0.4583   -0.4391 S   0  0  0  0  0
    6.2417    1.8177    0.6778 C   0  0  0  0  0
    5.8526    2.9860    0.7364 O   0  0  0  0  0
    7.5846    1.4975    0.9012 N   0  0  0  0  0
    8.5026    2.5752    1.2551 C   0  0  0  0  0
    9.2583    3.0455    0.0111 C   0  0  0  0  0
    9.9358    1.9547   -0.6378 O   0  0  0  0  0
    9.0828    0.8306   -0.9727 C   0  0  0  0  0
    8.2757    0.3692    0.2770 C   0  0  0  0  0
    8.1457    1.1782   -2.1501 C   0  0  0  0  0
    8.9092    1.3469   -3.4685 C   0  0  0  0  0
    9.7443    0.1882   -3.8209 N   0  0  0  0  0
   10.6941   -0.0741   -2.7304 C   0  0  0  0  0
   10.0240   -0.3215   -1.3787 C   0  0  0  0  0
    8.9252   -0.9731   -4.2064 C   0  0  0  0  0
    9.7225   -2.1654   -4.6937 C   0  0  0  0  0
   10.5365   -2.0656   -5.8318 C   0  0  0  0  0
   11.2585   -3.1723   -6.2854 C   0  0  0  0  0
   11.1700   -4.3836   -5.6031 C   0  0  0  0  0
   10.3674   -4.4993   -4.4708 C   0  0  0  0  0
    9.6448   -3.3936   -4.0178 C   0  0  0  0  0
   12.0567   -5.7480   -6.1620 Cl  0  0  0  0  0
    5.2244   -3.1921    1.0001 H   0  0  0  0  0
    4.1288   -3.3143   -0.3848 H   0  0  0  0  0
    3.4804   -3.0028    1.2433 H   0  0  0  0  0
    3.6748    1.9408   -0.5814 H   0  0  0  0  0
    9.2084    2.1654    1.9872 H   0  0  0  0  0
    7.9765    3.4103    1.7281 H   0  0  0  0  0
   10.0208    3.7770    0.2977 H   0  0  0  0  0
    8.5909    3.5387   -0.7024 H   0  0  0  0  0
    7.6065   -0.4407   -0.0073 H   0  0  0  0  0
    8.9608   -0.0240    1.0389 H   0  0  0  0  0
    7.5942    2.1048   -1.9625 H   0  0  0  0  0
    7.3864    0.3954   -2.2656 H   0  0  0  0  0
    8.1998    1.5564   -4.2789 H   0  0  0  0  0
    9.5479    2.2378   -3.4072 H   0  0  0  0  0
   11.3495   -0.9177   -2.9756 H   0  0  0  0  0
   11.3717    0.7862   -2.6463 H   0  0  0  0  0
    9.4741   -1.2699   -1.4103 H   0  0  0  0  0
   10.8137   -0.4375   -0.6250 H   0  0  0  0  0
    8.2596   -0.6861   -5.0318 H   0  0  0  0  0
    8.2661   -1.2925   -3.3912 H   0  0  0  0  0
   10.6139   -1.1176   -6.3614 H   0  0  0  0  0
   11.8871   -3.0800   -7.1669 H   0  0  0  0  0
   10.2992   -5.4434   -3.9377 H   0  0  0  0  0
    9.0220   -3.4964   -3.1320 H   0  0  0  0  0
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  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
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 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1289545

>  <PubChem CID>
50925541

>  <Formula>
C20H24ClN3O2S

>  <Molecular Weight>
405.941000

>  <IUPAC Name>
[9-[(4-chlorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=CS1)C(=O)N2CCOC3(C2)CCN(CC3)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=NC(=CS1)C(=O)N2CCOC3(C2)CCN(CC3)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN3O2S/c1-15-22-18(13-27-15)19(25)24-10-11-26-20(14-24)6-8-23(9-7-20)12-16-2-4-17(21)5-3-16/h2-5,13H,6-12,14H2,1H3

>  <InChI Key>
ALYOAWZYSZLYLO-UHFFFAOYSA-N

