
 CHEMBL10328

 46 49  0  0  0  0  0  0  0  0999 V2000
    9.4906   11.1582    0.1307 C   0  0  0  0  0
    9.9307   10.9564   -1.3133 C   0  0  0  0  0
   10.7897    9.7074   -1.5007 C   0  0  0  0  0
   10.0067    8.4391   -1.2120 C   0  0  0  0  0
    8.9840    8.1442   -1.8183 O   0  0  0  0  0
   10.5354    7.6765   -0.1961 N   0  0  0  0  0
    9.9223    6.4364    0.2478 C   0  0  0  0  0
   10.3666    5.2034   -0.5461 C   0  0  0  0  0
   11.8338    4.9288   -0.4236 C   0  0  0  0  0
   12.8267    5.3024   -1.2957 C   0  0  0  0  0
   13.0653    5.9589   -2.5501 C   0  0  0  0  0
   12.1957    6.5293   -3.4546 C   0  0  0  0  0
   12.7388    7.0688   -4.6234 C   0  0  0  0  0
   14.1244    7.0254   -4.8651 C   0  0  0  0  0
   14.9995    6.4426   -3.9425 C   0  0  0  0  0
   14.4579    5.9111   -2.7862 C   0  0  0  0  0
   15.1623    5.2091   -1.6427 C   0  0  0  0  0
   14.0284    4.8777   -0.7881 N   0  0  0  0  0
   13.8831    4.2024    0.3772 C   0  0  0  0  0
   14.8180    3.5917    1.2215 C   0  0  0  0  0
   14.3336    2.9345    2.3561 C   0  0  0  0  0
   12.9695    2.8915    2.6327 C   0  0  0  0  0
   12.0472    3.5195    1.7869 C   0  0  0  0  0
   12.5013    4.1950    0.6338 C   0  0  0  0  0
    8.9209   12.0880    0.2252 H   0  0  0  0  0
   10.3542   11.2196    0.8003 H   0  0  0  0  0
    8.8489   10.3390    0.4703 H   0  0  0  0  0
   10.5080   11.8333   -1.6298 H   0  0  0  0  0
    9.0437   10.9081   -1.9549 H   0  0  0  0  0
   11.6828    9.7689   -0.8691 H   0  0  0  0  0
   11.1364    9.6478   -2.5390 H   0  0  0  0  0
   11.4901    7.8475    0.0971 H   0  0  0  0  0
    8.8341    6.5405    0.1737 H   0  0  0  0  0
   10.1767    6.3247    1.3074 H   0  0  0  0  0
   10.0927    5.3177   -1.6007 H   0  0  0  0  0
    9.8100    4.3315   -0.1810 H   0  0  0  0  0
   11.1256    6.5529   -3.2831 H   0  0  0  0  0
   12.0780    7.5202   -5.3608 H   0  0  0  0  0
   14.5168    7.4445   -5.7894 H   0  0  0  0  0
   16.0654    6.4035   -4.1401 H   0  0  0  0  0
   15.8270    5.8772   -1.0899 H   0  0  0  0  0
   15.6436    4.2792   -1.9552 H   0  0  0  0  0
   15.8808    3.6167    1.0066 H   0  0  0  0  0
   15.0338    2.4436    3.0287 H   0  0  0  0  0
   12.6150    2.3622    3.5144 H   0  0  0  0  0
   10.9860    3.4711    2.0146 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  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  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 18  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
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10328

>  <PubChem CID>
10591657

>  <Formula>
C21H22N2O

>  <Molecular Weight>
318.420000

>  <IUPAC Name>
N-[2-(6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCC(=O)NCCC1=C2C3=CC=CC=C3CN2C4=CC=CC=C41

>  <Isomeric SMILES>
CCCC(=O)NCCC1=C2C3=CC=CC=C3CN2C4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C21H22N2O/c1-2-7-20(24)22-13-12-18-17-10-5-6-11-19(17)23-14-15-8-3-4-9-16(15)21(18)23/h3-6,8-11H,2,7,12-14H2,1H3,(H,22,24)

>  <InChI Key>
BQCYDDRANOAMHI-UHFFFAOYSA-N

