
 CHEMBL325104

 40 42  0  0  0  0  0  0  0  0999 V2000
    7.5373   -0.5978    1.7016 C   0  0  0  0  0
    6.4981   -0.3240    1.1648 C   0  0  0  0  0
    5.2631    0.0088    0.5401 C   0  0  0  0  0
    4.7735    1.2833    0.3385 C   0  0  0  0  0
    3.5049    1.1654   -0.2737 C   0  0  0  0  0
    3.2503   -0.1786   -0.4290 C   0  0  0  0  0
    4.3381   -0.8806    0.0361 N   0  0  0  0  0
    4.4803   -2.3361    0.0157 C   0  0  0  0  0
    4.0932   -2.9643   -1.3291 C   0  0  0  0  0
    4.2658   -4.4810   -1.2754 C   0  0  0  0  0
    3.5512   -5.1308   -0.1667 N   0  0  0  0  0
    3.8952   -4.5145    1.1226 C   0  0  0  0  0
    3.7091   -2.9966    1.1618 C   0  0  0  0  0
    2.0912   -5.2095   -0.3608 C   0  0  0  0  0
    1.6448   -6.0782   -1.5225 C   0  0  0  0  0
    2.3295   -7.2514   -1.8755 C   0  0  0  0  0
    1.8853   -8.0458   -2.9342 C   0  0  0  0  0
    0.7341   -7.6939   -3.6353 C   0  0  0  0  0
    0.0247   -6.5502   -3.2761 C   0  0  0  0  0
    0.4749   -5.7487   -2.2249 C   0  0  0  0  0
    8.4580   -0.8316    2.1816 H   0  0  0  0  0
    5.2743    2.2021    0.6156 H   0  0  0  0  0
    2.8439    1.9726   -0.5609 H   0  0  0  0  0
    2.3861   -0.6816   -0.8413 H   0  0  0  0  0
    5.5488   -2.5419    0.1625 H   0  0  0  0  0
    4.7229   -2.5527   -2.1276 H   0  0  0  0  0
    3.0579   -2.7253   -1.5975 H   0  0  0  0  0
    3.9830   -4.9123   -2.2419 H   0  0  0  0  0
    5.3344   -4.7100   -1.1674 H   0  0  0  0  0
    3.3217   -4.9788    1.9344 H   0  0  0  0  0
    4.9452   -4.7480    1.3432 H   0  0  0  0  0
    2.6430   -2.7434    1.1061 H   0  0  0  0  0
    4.0665   -2.6134    2.1258 H   0  0  0  0  0
    1.6624   -4.2062   -0.4705 H   0  0  0  0  0
    1.6320   -5.6529    0.5329 H   0  0  0  0  0
    3.2254   -7.5435   -1.3307 H   0  0  0  0  0
    2.4380   -8.9404   -3.2083 H   0  0  0  0  0
    0.3868   -8.3146   -4.4567 H   0  0  0  0  0
   -0.8816   -6.2828   -3.8130 H   0  0  0  0  0
   -0.0975   -4.8642   -1.9546 H   0  0  0  0  0
  1  2  3  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325104

>  <PubChem CID>
15508240

>  <Formula>
C18H20N2

>  <Molecular Weight>
264.372000

>  <IUPAC Name>
1-benzyl-4-(2-ethynylpyrrol-1-yl)piperidine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C#CC1=CC=CN1C2CCN(CC2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C#CC1=CC=CN1C2CCN(CC2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H20N2/c1-2-17-9-6-12-20(17)18-10-13-19(14-11-18)15-16-7-4-3-5-8-16/h1,3-9,12,18H,10-11,13-15H2

>  <InChI Key>
CNGQSMFIQRDDKI-UHFFFAOYSA-N

