
 CHEMBL543970

 54 55  0  0  0  0  0  0  0  0999 V2000
    5.9520   -1.5508   -1.3530 C   0  0  0  0  0
    5.0599   -0.4888   -1.8252 N   0  0  0  0  0
    3.8224   -0.8106   -2.5797 C   0  0  0  0  0
    3.1453   -2.1250   -2.1172 C   0  0  0  0  0
    1.7489   -2.2665   -2.7314 C   0  0  0  0  0
    1.8209   -2.1735   -4.2573 C   0  0  0  0  0
    2.4273   -0.8175   -4.6670 C   0  0  0  0  0
    3.8983   -0.6855   -4.1549 C   0  0  0  0  0
    4.7430   -1.7016   -4.8603 N   0  0  0  0  0
    6.1830   -1.7252   -4.5324 C   0  0  0  0  0
    6.9443   -1.4466   -5.8156 C   0  0  0  0  0
    6.0411   -2.0441   -6.8503 C   0  0  0  0  0
    4.7075   -1.5420   -6.3373 C   0  0  0  0  0
    5.3071    0.8180   -1.4428 C   0  0  0  0  0
    4.5452    1.7123   -1.7857 O   0  0  0  0  0
    6.4941    1.2044   -0.5710 C   0  0  0  0  0
    7.7584    1.5929   -1.3112 C   0  0  0  0  0
    7.8502    1.6169   -2.7229 C   0  0  0  0  0
    9.0606    1.9947   -3.3488 C   0  0  0  0  0
   10.1617    2.3425   -2.5591 C   0  0  0  0  0
   10.0717    2.3282   -1.1686 C   0  0  0  0  0
    8.8802    1.9566   -0.5475 C   0  0  0  0  0
    9.2085    2.0516   -4.7638 N   0  0  0  0  0
    8.2420    2.0877   -5.5736 C   0  0  0  0  0
    7.1834    2.1258   -6.5059 S   0  0  0  0  0
    0.1953   -3.4751    0.7291 Br  0  0  0  0  0
    5.9062   -1.6244   -0.2471 H   0  0  0  0  0
    7.0008   -1.3432   -1.6536 H   0  0  0  0  0
    5.7008   -2.5450   -1.7585 H   0  0  0  0  0
    3.0761   -0.0419   -2.2711 H   0  0  0  0  0
    3.0405   -2.1211   -1.0089 H   0  0  0  0  0
    3.7389   -3.0075   -2.4245 H   0  0  0  0  0
    1.3043   -3.2373   -2.4241 H   0  0  0  0  0
    1.0886   -1.4541   -2.3532 H   0  0  0  0  0
    2.4326   -3.0111   -4.6613 H   0  0  0  0  0
    0.7951   -2.2687   -4.6714 H   0  0  0  0  0
    2.3634   -0.7058   -5.7675 H   0  0  0  0  0
    1.7993   -0.0013   -4.2481 H   0  0  0  0  0
    4.2667    0.3342   -4.4081 H   0  0  0  0  0
    6.4219   -2.7604   -4.2042 H   0  0  0  0  0
    6.5038   -0.9881   -3.7846 H   0  0  0  0  0
    6.9391   -0.3620   -5.9669 H   0  0  0  0  0
    7.9998   -1.7896   -5.8260 H   0  0  0  0  0
    6.2691   -1.7249   -7.8922 H   0  0  0  0  0
    6.0798   -3.1518   -6.7782 H   0  0  0  0  0
    4.6344   -0.4578   -6.6010 H   0  0  0  0  0
    3.8629   -2.0827   -6.8138 H   0  0  0  0  0
    6.1910    2.0758    0.0509 H   0  0  0  0  0
    6.7157    0.4082    0.1680 H   0  0  0  0  0
    6.9976    1.3468   -3.3288 H   0  0  0  0  0
   11.0913    2.6397   -3.0289 H   0  0  0  0  0
   10.9286    2.6098   -0.5700 H   0  0  0  0  0
    8.8289    1.9520    0.5349 H   0  0  0  0  0
    0.4248   -1.9741    0.5531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 13 46  1  0  0  0
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 14 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543970

>  <PubChem CID>
14632725

>  <Formula>
C20H28BrN3OS

>  <Molecular Weight>
438.428000

>  <IUPAC Name>
2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=CC=C3)N=C=S.Br

>  <Isomeric SMILES>
CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC(=CC=C3)N=C=S.Br

>  <InChI Std. ID>
InChI=1S/C20H27N3OS.BrH/c1-22(18-9-2-3-10-19(18)23-11-4-5-12-23)20(24)14-16-7-6-8-17(13-16)21-15-25;/h6-8,13,18-19H,2-5,9-12,14H2,1H3;1H/t18-,19-;/m0./s1

>  <InChI Key>
DEKFHJMGOPKPKQ-HLRBRJAUSA-N

