
 CHEMBL382780

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.2729    1.6249   -1.1172 C   0  0  0  0  0
   -0.9358    1.6770   -0.2025 C   0  0  0  0  0
   -1.7801    0.4125   -0.3821 C   0  0  0  0  0
   -0.9601   -0.8916   -0.3226 C   0  0  0  0  0
   -1.4849   -1.9740   -0.0555 O   0  0  0  0  0
    0.3828   -0.8188   -0.7056 N   0  0  0  0  0
    1.1257    0.4339   -0.7287 C   0  0  0  0  0
    1.1716   -2.0547   -0.6624 C   0  0  0  0  0
    1.6432   -2.4188    0.7514 C   0  0  0  0  0
    2.4631   -3.6707    0.7656 C   0  0  0  0  0
    1.9754   -4.9588    0.8721 C   0  0  0  0  0
    3.0331   -5.8251    0.8360 N   0  0  0  0  0
    4.2128   -5.1303    0.7085 C   0  0  0  0  0
    5.5300   -5.5984    0.6298 C   0  0  0  0  0
    6.5487   -4.6498    0.5050 C   0  0  0  0  0
    6.2587   -3.2884    0.4608 C   0  0  0  0  0
    4.9355   -2.8376    0.5387 C   0  0  0  0  0
    3.8881   -3.7736    0.6652 C   0  0  0  0  0
   -2.9644    0.4718    0.5784 C   0  0  0  0  0
   -2.9112   -0.0737    1.8698 C   0  0  0  0  0
   -4.0042    0.0313    2.7335 C   0  0  0  0  0
   -5.1567    0.7000    2.3273 C   0  0  0  0  0
   -5.2190    1.2637    1.0558 C   0  0  0  0  0
   -4.1314    1.1513    0.1878 C   0  0  0  0  0
   -0.0500    1.5370   -2.1620 H   0  0  0  0  0
    0.8558    2.5481   -1.0311 H   0  0  0  0  0
   -1.5289    2.5695   -0.4368 H   0  0  0  0  0
   -0.6064    1.7808    0.8398 H   0  0  0  0  0
   -2.1870    0.4142   -1.4047 H   0  0  0  0  0
    1.5545    0.5850    0.2688 H   0  0  0  0  0
    1.9518    0.3363   -1.4420 H   0  0  0  0  0
    2.0248   -1.9423   -1.3427 H   0  0  0  0  0
    0.5602   -2.8709   -1.0673 H   0  0  0  0  0
    0.7790   -2.5439    1.4158 H   0  0  0  0  0
    2.2281   -1.5933    1.1748 H   0  0  0  0  0
    0.9620   -5.3278    0.9665 H   0  0  0  0  0
    2.9636   -6.8314    0.8930 H   0  0  0  0  0
    5.7587   -6.6585    0.6648 H   0  0  0  0  0
    7.5827   -4.9814    0.4428 H   0  0  0  0  0
    7.0668   -2.5674    0.3659 H   0  0  0  0  0
    4.7233   -1.7737    0.5051 H   0  0  0  0  0
   -2.0258   -0.6043    2.2135 H   0  0  0  0  0
   -3.9557   -0.4150    3.7234 H   0  0  0  0  0
   -6.0057    0.7793    3.0008 H   0  0  0  0  0
   -6.1152    1.7897    0.7381 H   0  0  0  0  0
   -4.1994    1.6020   -0.8000 H   0  0  0  0  0
  1  7  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 19  1  0  0  0
  3 29  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 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>
CHEMBL382780

>  <PubChem CID>
11709500

>  <Formula>
C21H22N2O

>  <Molecular Weight>
318.420000

>  <IUPAC Name>
1-[2-(1H-indol-3-yl)ethyl]-3-phenylpiperidin-2-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1CC(C(=O)N(C1)CCC2=CNC3=CC=CC=C32)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CC(C(=O)N(C1)CCC2=CNC3=CC=CC=C32)C4=CC=CC=C4

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

>  <InChI Key>
BHZIBLVRNQOXJN-UHFFFAOYSA-N

