
 CHEMBL3979822

 57 60  0  0  0  0  0  0  0  0999 V2000
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    3.7340    3.4318    3.3443 C   0  0  0  0  0
    2.5993    4.0463    2.8015 C   0  0  0  0  0
    1.6005    3.2924    2.1747 C   0  0  0  0  0
    4.8118    4.2372    4.0452 C   0  0  0  0  0
    4.3124    5.3904    4.8249 N   0  0  0  0  0
    5.4493    6.1997    5.2968 C   0  0  0  0  0
    4.9853    7.4401    6.0624 C   0  0  0  0  0
    4.0462    7.0831    7.2157 C   0  0  0  0  0
    2.9262    6.1698    6.7196 C   0  0  0  0  0
    3.4697    4.9627    5.9527 C   0  0  0  0  0
    4.7638    6.4577    8.3194 N   0  0  0  0  0
    5.3832    7.1635    9.3290 C   0  0  0  0  0
    5.3203    8.3874    9.3979 O   0  0  0  0  0
    6.0947    6.3474   10.3069 C   0  0  0  0  0
    6.6403    6.7753   11.5037 C   0  0  0  0  0
    7.2593    5.7207   12.2349 C   0  0  0  0  0
    7.1828    4.5192   11.5683 C   0  0  0  0  0
    6.3609    4.6660   10.0775 S   0  0  0  0  0
    3.1590   -0.5796    2.3868 Br  0  0  0  0  0
   -2.0943    1.4342   -0.1934 H   0  0  0  0  0
   -1.7638    0.8443    1.4403 H   0  0  0  0  0
   -2.2290   -0.9864   -0.1776 H   0  0  0  0  0
   -0.6420   -1.1559    0.5671 H   0  0  0  0  0
   -0.5776   -1.4952   -1.7902 H   0  0  0  0  0
    1.3618   -0.5646   -0.7634 H   0  0  0  0  0
    1.1411   -0.0013   -2.4169 H   0  0  0  0  0
    1.7005    1.8680   -0.8827 H   0  0  0  0  0
    0.1471    2.0939   -1.6921 H   0  0  0  0  0
   -0.2740    2.6918    0.5743 H   0  0  0  0  0
    4.7600    1.5474    3.5839 H   0  0  0  0  0
    2.4656    5.1225    2.8985 H   0  0  0  0  0
    0.7162    3.8271    1.8485 H   0  0  0  0  0
    5.4856    4.5956    3.2559 H   0  0  0  0  0
    5.3997    3.5775    4.6974 H   0  0  0  0  0
    6.0411    6.5391    4.4378 H   0  0  0  0  0
    6.1163    5.6012    5.9310 H   0  0  0  0  0
    5.8592    7.9908    6.4306 H   0  0  0  0  0
    4.4591    8.1084    5.3680 H   0  0  0  0  0
    3.6012    8.0085    7.6014 H   0  0  0  0  0
    2.3154    5.8228    7.5619 H   0  0  0  0  0
    2.2610    6.7424    6.0597 H   0  0  0  0  0
    4.0278    4.3018    6.6277 H   0  0  0  0  0
    2.6041    4.3920    5.5998 H   0  0  0  0  0
    4.9325    5.4595    8.2979 H   0  0  0  0  0
    6.5825    7.8053   11.8389 H   0  0  0  0  0
    7.7373    5.8391   13.2000 H   0  0  0  0  0
    7.5689    3.5600   11.8854 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  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 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3979822

>  <PubChem CID>
134152840

>  <Formula>
C22H28BrN3O2S

>  <Molecular Weight>
478.449000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CN3CCC(CC3)NC(=O)C4=CC=CS4)Br

>  <Isomeric SMILES>
C1CNCCC1OC2=C(C=C(C=C2)CN3CCC(CC3)NC(=O)C4=CC=CS4)Br

>  <InChI Std. ID>
InChI=1S/C22H28BrN3O2S/c23-19-14-16(3-4-20(19)28-18-5-9-24-10-6-18)15-26-11-7-17(8-12-26)25-22(27)21-2-1-13-29-21/h1-4,13-14,17-18,24H,5-12,15H2,(H,25,27)

>  <InChI Key>
AAPDZZXIMBLULR-UHFFFAOYSA-N

