
 CHEMBL574712

 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.6616   -1.1557   -0.8085 C   0  0  0  0  0
   -2.9746   -2.4518   -0.3909 C   0  0  0  0  0
   -1.4570   -2.3423   -0.5488 C   0  0  0  0  0
   -0.8677   -1.2052    0.1754 N   0  0  0  0  0
   -1.5042    0.0495   -0.2638 C   0  0  0  0  0
   -3.0304    0.0544   -0.1264 C   0  0  0  0  0
   -0.9037   -1.3392    1.6467 C   0  0  0  0  0
   -0.1064   -2.5357    2.1890 C   0  0  0  0  0
   -0.1369   -2.5904    3.6316 C   0  0  0  0  0
   -0.1619   -2.6355    4.8206 C   0  0  0  0  0
   -0.2202   -2.6922    6.2483 C   0  0  0  0  0
   -0.2788   -3.9279    6.8941 C   0  0  0  0  0
   -0.3513   -3.9872    8.2873 C   0  0  0  0  0
   -0.3670   -2.8102    9.0509 C   0  0  0  0  0
   -0.3067   -1.5737    8.3921 C   0  0  0  0  0
   -0.2336   -1.5146    6.9983 C   0  0  0  0  0
   -0.4431   -2.8765   10.5613 C   0  0  0  0  0
   -1.6590   -2.2726   11.1167 N   0  0  0  0  0
   -2.8898   -2.9337   10.6713 C   0  0  0  0  0
   -3.8889   -2.5435   11.7429 C   0  0  0  0  0
   -3.0712   -2.6685   13.0118 C   0  0  0  0  0
   -1.6561   -2.2939   12.5868 C   0  0  0  0  0
   -3.5790   -1.0398   -1.8962 H   0  0  0  0  0
   -4.7305   -1.2056   -0.5727 H   0  0  0  0  0
   -3.3481   -3.2790   -1.0057 H   0  0  0  0  0
   -3.2331   -2.6932    0.6467 H   0  0  0  0  0
   -0.9810   -3.2856   -0.2637 H   0  0  0  0  0
   -1.2208   -2.2279   -1.6156 H   0  0  0  0  0
   -1.0800    0.9021    0.2807 H   0  0  0  0  0
   -1.2422    0.2191   -1.3166 H   0  0  0  0  0
   -3.3135    0.0671    0.9324 H   0  0  0  0  0
   -3.4344    0.9728   -0.5678 H   0  0  0  0  0
   -1.9328   -1.3909    2.0218 H   0  0  0  0  0
   -0.4667   -0.4301    2.0831 H   0  0  0  0  0
    0.9307   -2.4748    1.8378 H   0  0  0  0  0
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   -0.3285   -0.6512    8.9695 H   0  0  0  0  0
   -0.1933   -0.5470    6.5046 H   0  0  0  0  0
    0.4382   -2.3509   10.9525 H   0  0  0  0  0
   -0.3481   -3.9200   10.8913 H   0  0  0  0  0
   -2.7824   -4.0251   10.6438 H   0  0  0  0  0
   -3.2115   -2.5829    9.6854 H   0  0  0  0  0
   -4.2202   -1.5067   11.6063 H   0  0  0  0  0
   -4.7713   -3.1898   11.7508 H   0  0  0  0  0
   -3.4530   -2.0352   13.8170 H   0  0  0  0  0
   -3.0883   -3.7099   13.3575 H   0  0  0  0  0
   -1.3964   -1.2955   12.9564 H   0  0  0  0  0
   -0.9398   -3.0052   13.0150 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
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 15 39  1  0  0  0
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 18 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
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 20 21  1  0  0  0
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 22 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574712

>  <PubChem CID>
10193075

>  <Formula>
C20H28N2

>  <Molecular Weight>
296.458000

>  <IUPAC Name>
1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(CC1)CCC#CC2=CC=C(C=C2)CN3CCCC3

>  <Isomeric SMILES>
C1CCN(CC1)CCC#CC2=CC=C(C=C2)CN3CCCC3

>  <InChI Std. ID>
InChI=1S/C20H28N2/c1-3-13-21(14-4-1)15-5-2-8-19-9-11-20(12-10-19)18-22-16-6-7-17-22/h9-12H,1,3-7,13-18H2

>  <InChI Key>
AFLLBHCLMHXGNC-UHFFFAOYSA-N

