
 CHEMBL123048

 66 70  0  0  0  0  0  0  0  0999 V2000
   -2.9088    0.1836   -0.9559 C   0  0  0  0  0
   -2.3608   -0.8475    0.0112 C   0  0  0  0  0
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    2.4760    0.3126   -2.2197 O   0  0  0  0  0
    2.1691    0.7053    0.0366 N   0  0  0  0  0
    1.4037    1.1428    1.1150 C   0  0  0  0  0
    1.8538    1.2726    2.2565 O   0  0  0  0  0
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    4.4342    1.6732    0.1527 C   0  0  0  0  0
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    6.7910    2.6430    0.3780 C   0  0  0  0  0
    6.3852    3.7591    1.2601 N   0  0  0  0  0
    6.3662    3.3478    2.6723 C   0  0  0  0  0
    5.9584    4.4262    3.6735 C   0  0  0  0  0
    7.0314    5.4872    3.8755 C   0  0  0  0  0
    6.9105    6.5879    2.9192 N   0  0  0  0  0
    6.6959    6.2745    1.5007 C   0  0  0  0  0
    7.2712    4.9223    1.0236 C   0  0  0  0  0
    7.4024    7.8197    3.2976 C   0  0  0  0  0
    8.3269    7.9455    4.2494 N   0  0  0  0  0
    8.6887    9.5298    4.4857 S   0  0  0  0  0
    7.5840   10.1584    3.3414 C   0  0  0  0  0
    7.3230   11.4994    3.0085 C   0  0  0  0  0
    6.3539   11.7714    2.0440 C   0  0  0  0  0
    5.6529   10.7379    1.4389 C   0  0  0  0  0
    5.9148    9.4072    1.7869 C   0  0  0  0  0
    6.9142    9.0849    2.7441 C   0  0  0  0  0
   -3.9678    0.3964   -0.7845 H   0  0  0  0  0
   -2.7893   -0.1588   -1.9909 H   0  0  0  0  0
   -2.6796   -0.6174    1.0344 H   0  0  0  0  0
   -2.6893   -1.8621   -0.2306 H   0  0  0  0  0
   -0.3404   -1.0510    0.7750 H   0  0  0  0  0
   -0.5015   -1.2856   -0.9661 H   0  0  0  0  0
   -2.0383    2.0835   -1.5488 H   0  0  0  0  0
   -2.4272    1.9466    0.1656 H   0  0  0  0  0
   -0.0355    0.5180   -2.4473 H   0  0  0  0  0
    0.3559    2.1279   -1.8290 H   0  0  0  0  0
   -0.6210    1.3314    1.7202 H   0  0  0  0  0
   -0.0282    2.6318    0.6750 H   0  0  0  0  0
    3.9270   -0.3614   -0.4001 H   0  0  0  0  0
    3.6838   -0.0021    1.3069 H   0  0  0  0  0
    4.0541    2.4413    0.8351 H   0  0  0  0  0
    4.3331    2.0793   -0.8608 H   0  0  0  0  0
    6.2820    0.6660   -0.2978 H   0  0  0  0  0
    6.0146    0.8951    1.4171 H   0  0  0  0  0
    6.7679    2.9924   -0.6628 H   0  0  0  0  0
    7.8281    2.3525    0.5904 H   0  0  0  0  0
    7.3377    2.9264    2.9619 H   0  0  0  0  0
    5.6284    2.5468    2.7958 H   0  0  0  0  0
    4.9968    4.8745    3.3947 H   0  0  0  0  0
    5.7959    3.9252    4.6365 H   0  0  0  0  0
    6.8945    5.8755    4.8936 H   0  0  0  0  0
    8.0374    5.0521    3.8382 H   0  0  0  0  0
    5.6209    6.3118    1.2835 H   0  0  0  0  0
    7.1695    7.0415    0.8736 H   0  0  0  0  0
    7.3912    5.0330   -0.0622 H   0  0  0  0  0
    8.2760    4.7503    1.4270 H   0  0  0  0  0
    7.8589   12.3076    3.4967 H   0  0  0  0  0
    6.1371   12.8036    1.7724 H   0  0  0  0  0
    4.8894   10.9596    0.6951 H   0  0  0  0  0
    5.3299    8.6209    1.3190 H   0  0  0  0  0
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  1 33  1  0  0  0
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  3  4  1  0  0  0
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  4  6  1  0  0  0
  4 12  1  0  0  0
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  6  7  1  0  0  0
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  6 42  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
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 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123048

>  <PubChem CID>
13568463

>  <Formula>
C25H34N4O2S

>  <Molecular Weight>
454.633000

>  <IUPAC Name>
8-[4-[4-(1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCCN(CC3)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCCN(CC3)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C25H34N4O2S/c30-22-18-25(10-3-4-11-25)19-23(31)29(22)15-6-5-12-27-13-7-14-28(17-16-27)24-20-8-1-2-9-21(20)32-26-24/h1-2,8-9H,3-7,10-19H2

>  <InChI Key>
AEOVKEFMKKZVSG-UHFFFAOYSA-N

