
 ICIG 864

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.9389    1.4561   -0.0087 C   0  0  0  0  0
   -0.4831    1.3861    0.5260 C   0  0  0  0  0
   -1.2228    0.2674   -0.0763 N   0  0  0  0  0
   -0.5597   -1.0124    0.2467 C   0  0  0  0  0
    0.8883   -1.0989   -0.2484 C   0  0  0  0  0
    1.6297    0.1390    0.2230 C   0  0  0  0  0
    2.7776    0.0967    0.6707 O   0  0  0  0  0
    1.5850   -2.3787    0.2501 C   0  0  0  0  0
    0.9090   -3.6420   -0.1961 C   0  0  0  0  0
    1.1075   -4.2927   -1.3983 C   0  0  0  0  0
    0.2781   -5.3805   -1.4430 N   0  0  0  0  0
   -0.4701   -5.4581   -0.2919 C   0  0  0  0  0
   -1.4549   -6.3804    0.0833 C   0  0  0  0  0
   -2.0635   -6.2095    1.3300 C   0  0  0  0  0
   -1.6922   -5.1640    2.1707 C   0  0  0  0  0
   -0.7005   -4.2558    1.7824 C   0  0  0  0  0
   -0.0801   -4.3949    0.5224 C   0  0  0  0  0
   -2.6223    0.2714    0.4124 C   0  0  0  0  0
   -3.5086   -0.7536   -0.2670 C   0  0  0  0  0
   -3.7514   -1.9990    0.3353 C   0  0  0  0  0
   -4.5084   -2.9709   -0.3194 C   0  0  0  0  0
   -5.0513   -2.7016   -1.5734 C   0  0  0  0  0
   -4.8312   -1.4639   -2.1762 C   0  0  0  0  0
   -4.0569   -0.4972   -1.5309 C   0  0  0  0  0
    0.9537    1.6721   -1.0822 H   0  0  0  0  0
    1.4917    2.2477    0.5085 H   0  0  0  0  0
   -0.9819    2.3333    0.2897 H   0  0  0  0  0
   -0.4649    1.2927    1.6214 H   0  0  0  0  0
   -0.5948   -1.1816    1.3316 H   0  0  0  0  0
   -1.1088   -1.8221   -0.2388 H   0  0  0  0  0
    0.9016   -1.0793   -1.3461 H   0  0  0  0  0
    1.6544   -2.3673    1.3453 H   0  0  0  0  0
    2.6216   -2.3943   -0.1117 H   0  0  0  0  0
    1.7621   -4.0669   -2.2297 H   0  0  0  0  0
    0.2108   -6.0305   -2.2133 H   0  0  0  0  0
   -1.7435   -7.1987   -0.5681 H   0  0  0  0  0
   -2.8353   -6.9066    1.6480 H   0  0  0  0  0
   -2.1754   -5.0502    3.1378 H   0  0  0  0  0
   -0.4204   -3.4459    2.4484 H   0  0  0  0  0
   -3.0698    1.2576    0.2289 H   0  0  0  0  0
   -2.6581    0.1255    1.5011 H   0  0  0  0  0
   -3.3181   -2.2337    1.3047 H   0  0  0  0  0
   -4.6579   -3.9426    0.1438 H   0  0  0  0  0
   -5.6365   -3.4605   -2.0854 H   0  0  0  0  0
   -5.2502   -1.2564   -3.1571 H   0  0  0  0  0
   -3.8699    0.4544   -2.0231 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
ICIG 864

>  <PubChem CID>
3040489

>  <Formula>
C21H22N2O

>  <Molecular Weight>
318.420000

>  <IUPAC Name>
1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC(C1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CC(C1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,22H,10-12,14-15H2

>  <InChI Key>
YDRMUTOHCRZGCL-UHFFFAOYSA-N

