
 CHEMBL3915670

 63 67  0  0  0  0  0  0  0  0999 V2000
   10.1508    6.3719   -1.2431 C   0  0  0  0  0
   10.6750    5.5235   -2.3974 C   0  0  0  0  0
   12.1304    5.3879   -2.3308 N   0  0  0  0  0
   12.5246    4.7175   -1.0911 C   0  0  0  0  0
   12.0973    5.5315    0.1277 C   0  0  0  0  0
   10.5965    5.8352    0.1202 C   0  0  0  0  0
    9.8970    4.6132    0.4053 O   0  0  0  0  0
    8.8293    4.6520    1.2626 C   0  0  0  0  0
    7.7855    3.7421    1.0427 C   0  0  0  0  0
    6.6761    3.6945    1.8999 C   0  0  0  0  0
    6.5877    4.5561    3.0019 C   0  0  0  0  0
    7.6579    5.4279    3.2460 C   0  0  0  0  0
    8.7652    5.4742    2.3893 C   0  0  0  0  0
    5.4038    4.4595    3.9498 C   0  0  0  0  0
    5.0149    5.7403    4.5689 N   0  0  0  0  0
    4.0857    5.5185    5.6872 C   0  0  0  0  0
    3.8199    6.8247    6.4367 C   0  0  0  0  0
    3.3484    7.9536    5.5155 C   0  0  0  0  0
    4.1957    8.0304    4.2427 C   0  0  0  0  0
    4.4151    6.6636    3.5959 C   0  0  0  0  0
    1.9295    7.8406    5.1940 N   0  0  0  0  0
    0.9401    8.3707    6.0008 C   0  0  0  0  0
    1.2092    8.9391    7.0597 O   0  0  0  0  0
   -0.4246    8.2372    5.5121 C   0  0  0  0  0
   -1.5584    8.7690    6.0914 C   0  0  0  0  0
   -2.7615    8.4930    5.3621 C   0  0  0  0  0
   -2.4927    7.7270    4.2261 C   0  0  0  0  0
   -0.8129    7.3787    4.0865 S   0  0  0  0  0
   -3.5187    7.3266    3.3468 C   0  0  0  0  0
   -4.8339    7.7102    3.6229 C   0  0  0  0  0
   -5.1181    8.4736    4.7463 C   0  0  0  0  0
   -4.1014    8.8699    5.6196 C   0  0  0  0  0
   -6.9037    8.9855    5.1026 Br  0  0  0  0  0
    7.8244    2.5287   -0.4208 Br  0  0  0  0  0
   10.5169    7.4000   -1.3599 H   0  0  0  0  0
    9.0562    6.4065   -1.2965 H   0  0  0  0  0
   10.4114    6.0092   -3.3439 H   0  0  0  0  0
   10.1986    4.5354   -2.4040 H   0  0  0  0  0
   12.4489    4.8312   -3.1246 H   0  0  0  0  0
   12.1022    3.7056   -1.0528 H   0  0  0  0  0
   13.6144    4.6072   -1.0819 H   0  0  0  0  0
   12.3629    4.9762    1.0347 H   0  0  0  0  0
   12.6578    6.4753    0.1441 H   0  0  0  0  0
   10.4063    6.6114    0.8660 H   0  0  0  0  0
    5.8828    2.9746    1.7129 H   0  0  0  0  0
    7.6378    6.0796    4.1188 H   0  0  0  0  0
    9.5773    6.1426    2.6568 H   0  0  0  0  0
    5.7079    3.7518    4.7325 H   0  0  0  0  0
    4.5421    4.0162    3.4326 H   0  0  0  0  0
    4.5215    4.8087    6.4008 H   0  0  0  0  0
    3.1411    5.0840    5.3353 H   0  0  0  0  0
    3.0928    6.6460    7.2374 H   0  0  0  0  0
    4.7528    7.1394    6.9246 H   0  0  0  0  0
    3.4701    8.9012    6.0555 H   0  0  0  0  0
    3.7352    8.7113    3.5162 H   0  0  0  0  0
    5.1758    8.4575    4.4976 H   0  0  0  0  0
    3.4682    6.2670    3.2076 H   0  0  0  0  0
    5.0757    6.8101    2.7339 H   0  0  0  0  0
    1.6388    7.3283    4.3720 H   0  0  0  0  0
   -1.5240    9.3518    7.0071 H   0  0  0  0  0
   -3.2942    6.7306    2.4668 H   0  0  0  0  0
   -5.6288    7.4038    2.9468 H   0  0  0  0  0
   -4.3319    9.4694    6.4967 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
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 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
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 19 20  1  0  0  0
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 19 56  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 32  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3915670

>  <PubChem CID>
134142581

>  <Formula>
C26H29Br2N3O2S

>  <Molecular Weight>
607.405000

>  <IUPAC Name>
5-bromo-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CN3CCC(CC3)NC(=O)C4=CC5=C(S4)C=CC(=C5)Br)Br

>  <Isomeric SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CN3CCC(CC3)NC(=O)C4=CC5=C(S4)C=CC(=C5)Br)Br

>  <InChI Std. ID>
InChI=1S/C26H29Br2N3O2S/c27-19-2-4-24-18(14-19)15-25(34-24)26(32)30-20-7-11-31(12-8-20)16-17-1-3-23(22(28)13-17)33-21-5-9-29-10-6-21/h1-4,13-15,20-21,29H,5-12,16H2,(H,30,32)

>  <InChI Key>
BLPHPGSPWQLMGQ-UHFFFAOYSA-N

