
 CHEMBL210140

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.1564   -0.5551   -2.9288 C   0  0  0  0  0
    3.5452   -0.2904   -1.5397 N   0  0  0  0  0
    4.3357   -1.4126   -1.0291 C   0  0  0  0  0
    4.2818    0.9880   -1.4644 C   0  0  0  0  0
    4.6022    1.4346   -0.0280 C   0  0  0  0  0
    5.2639    2.7965   -0.0017 C   0  0  0  0  0
    6.6614    2.9797   -0.1493 C   0  0  0  0  0
    7.7594    2.0937   -0.3553 C   0  0  0  0  0
    8.9126    2.8454   -0.4353 C   0  0  0  0  0
    8.5546    4.1581   -0.2627 N   0  0  0  0  0
    7.1902    4.2706   -0.1106 C   0  0  0  0  0
    6.3986    5.4112    0.0541 C   0  0  0  0  0
    5.0217    5.2251    0.1792 C   0  0  0  0  0
    4.4648    3.9481    0.1523 C   0  0  0  0  0
   10.2590    2.4385   -0.6691 C   0  0  0  0  0
   10.6113    1.2148   -1.0048 N   0  0  0  0  0
   11.9661    1.3286   -1.1720 C   0  0  0  0  0
   12.4657    2.5461   -0.9302 N   0  0  0  0  0
   11.3329    3.2904   -0.5997 O   0  0  0  0  0
   12.8083    0.1946   -1.6204 C   0  0  0  0  0
   13.2025   -0.7220   -0.4630 C   0  0  0  0  0
   14.0872   -1.8524   -0.9329 C   0  0  0  0  0
   15.4811   -1.6910   -0.9721 C   0  0  0  0  0
   16.2968   -2.7235   -1.4366 C   0  0  0  0  0
   15.7200   -3.9131   -1.8646 C   0  0  0  0  0
   14.3424   -4.0907   -1.8375 C   0  0  0  0  0
   13.5238   -3.0599   -1.3735 C   0  0  0  0  0
   16.5042   -4.9021   -2.3136 F   0  0  0  0  0
    2.5180    0.2489   -3.3113 H   0  0  0  0  0
    2.5688   -1.4773   -2.9957 H   0  0  0  0  0
    4.0259   -0.6512   -3.5895 H   0  0  0  0  0
    3.7941   -2.3570   -1.1588 H   0  0  0  0  0
    4.5095   -1.3154    0.0470 H   0  0  0  0  0
    5.3038   -1.5010   -1.5347 H   0  0  0  0  0
    3.6642    1.7703   -1.9258 H   0  0  0  0  0
    5.2065    0.9337   -2.0547 H   0  0  0  0  0
    5.2747    0.7208    0.4619 H   0  0  0  0  0
    3.6865    1.4580    0.5770 H   0  0  0  0  0
    7.7099    1.0159   -0.4480 H   0  0  0  0  0
    9.1938    4.9410   -0.2731 H   0  0  0  0  0
    6.8295    6.4068    0.0784 H   0  0  0  0  0
    4.3732    6.0899    0.3009 H   0  0  0  0  0
    3.3856    3.8444    0.2538 H   0  0  0  0  0
   13.7070    0.5789   -2.1206 H   0  0  0  0  0
   12.2586   -0.3765   -2.3797 H   0  0  0  0  0
   12.3076   -1.1350    0.0213 H   0  0  0  0  0
   13.7238   -0.1528    0.3182 H   0  0  0  0  0
   15.9379   -0.7601   -0.6428 H   0  0  0  0  0
   17.3749   -2.6069   -1.4697 H   0  0  0  0  0
   13.9152   -5.0276   -2.1791 H   0  0  0  0  0
   12.4451   -3.2028   -1.3592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  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 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL210140

>  <PubChem CID>
136043795

>  <Formula>
C22H23FN4O

>  <Molecular Weight>
378.451000

>  <IUPAC Name>
2-[2-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]-1H-indol-4-yl]-N,N-dimethylethanamine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)CCC1=C2C=C(NC2=CC=C1)C3=NC(=NO3)CCC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN(C)CCC1=C2C=C(NC2=CC=C1)C3=NC(=NO3)CCC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H23FN4O/c1-27(2)13-12-16-4-3-5-19-18(16)14-20(24-19)22-25-21(26-28-22)11-8-15-6-9-17(23)10-7-15/h3-7,9-10,14,24H,8,11-13H2,1-2H3

>  <InChI Key>
AIGXSKZOKFOOSX-UHFFFAOYSA-N

