
 CHEMBL262652

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.0934   -0.0006   -3.6613 C   0  0  0  0  0
    4.2746    0.1686   -2.2154 N   0  0  0  0  0
    5.1478   -0.8906   -1.7051 C   0  0  0  0  0
    4.8240    1.5136   -1.9425 C   0  0  0  0  0
    4.8971    1.8789   -0.4486 C   0  0  0  0  0
    5.4260    3.2680   -0.2460 C   0  0  0  0  0
    4.6757    4.4213   -0.1255 C   0  0  0  0  0
    5.5314    5.4785    0.0213 N   0  0  0  0  0
    6.8356    5.0415   -0.0013 C   0  0  0  0  0
    6.8016    3.6573   -0.1589 C   0  0  0  0  0
    8.0260    2.9565   -0.2090 C   0  0  0  0  0
    9.2475    3.6486   -0.1078 C   0  0  0  0  0
    9.2291    5.0421    0.0461 C   0  0  0  0  0
    8.0288    5.7620    0.1037 C   0  0  0  0  0
   10.4967    2.8959   -0.1605 C   0  0  0  0  0
   10.6980    1.5958   -0.2146 N   0  0  0  0  0
   12.0700    1.5114   -0.2392 C   0  0  0  0  0
   12.7073    2.6898   -0.1837 N   0  0  0  0  0
   11.6613    3.6143   -0.1434 O   0  0  0  0  0
   12.7868    0.2122   -0.2365 C   0  0  0  0  0
   13.0678   -0.1313   -1.6804 C   0  0  0  0  0
   14.2921    0.2217   -2.2685 C   0  0  0  0  0
   14.5639   -0.1147   -3.5954 C   0  0  0  0  0
   13.6117   -0.7971   -4.3519 C   0  0  0  0  0
   12.3837   -1.1347   -3.7893 C   0  0  0  0  0
   12.1144   -0.8098   -2.4565 C   0  0  0  0  0
   13.8929   -1.0762   -5.7187 N   0  0  0  0  0
   13.0982   -0.1841   -6.9068 S   0  0  0  0  0
   13.7910   -0.4809   -8.1437 O   0  0  0  0  0
   11.6690   -0.3798   -6.7822 O   0  0  0  0  0
   13.4833    1.4991   -6.4626 C   0  0  0  0  0
    3.3967    0.7488   -4.0533 H   0  0  0  0  0
    3.6544   -0.9797   -3.8840 H   0  0  0  0  0
    5.0390    0.0862   -4.2091 H   0  0  0  0  0
    4.7629   -1.8777   -1.9861 H   0  0  0  0  0
    5.1784   -0.8827   -0.6112 H   0  0  0  0  0
    6.1720   -0.8022   -2.0852 H   0  0  0  0  0
    4.1765    2.2568   -2.4288 H   0  0  0  0  0
    5.8159    1.6210   -2.4017 H   0  0  0  0  0
    5.5446    1.1802    0.0929 H   0  0  0  0  0
    3.9000    1.7974    0.0023 H   0  0  0  0  0
    3.6046    4.5764   -0.1395 H   0  0  0  0  0
    5.2512    6.4439    0.1251 H   0  0  0  0  0
    8.0201    1.8754   -0.3282 H   0  0  0  0  0
   10.1609    5.5995    0.1287 H   0  0  0  0  0
    8.0330    6.8406    0.2244 H   0  0  0  0  0
   12.1791   -0.5704    0.2314 H   0  0  0  0  0
   13.7200    0.2755    0.3352 H   0  0  0  0  0
   15.0399    0.7665   -1.6948 H   0  0  0  0  0
   15.5177    0.1722   -4.0290 H   0  0  0  0  0
   11.6319   -1.6572   -4.3773 H   0  0  0  0  0
   11.1516   -1.0848   -2.0283 H   0  0  0  0  0
   14.8678   -1.2470   -5.9633 H   0  0  0  0  0
   12.9629    1.7601   -5.5395 H   0  0  0  0  0
   13.1377    2.1463   -7.2718 H   0  0  0  0  0
   14.5644    1.5975   -6.3510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262652

>  <PubChem CID>
9980618

>  <Formula>
C22H25N5O3S

>  <Molecular Weight>
439.534000

>  <IUPAC Name>
N-[4-[[5-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)C3=NC(=NO3)CC4=CC=C(C=C4)NS(=O)(=O)C

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)C3=NC(=NO3)CC4=CC=C(C=C4)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H25N5O3S/c1-27(2)11-10-17-14-23-20-9-6-16(13-19(17)20)22-24-21(25-30-22)12-15-4-7-18(8-5-15)26-31(3,28)29/h4-9,13-14,23,26H,10-12H2,1-3H3

>  <InChI Key>
DXMSFKTUXGYHFG-UHFFFAOYSA-N

