
 CHEMBL540704

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.1856   -0.2515    0.0768 C   0  0  0  0  0
    1.8653    0.2394    1.3455 C   0  0  0  0  0
    2.5438    1.5142    1.1641 N   0  0  0  0  0
    3.9141    1.6829    1.0810 C   0  0  0  0  0
    4.1439    3.0466    0.8979 C   0  0  0  0  0
    5.4745    3.5045    0.7824 C   0  0  0  0  0
    6.5472    2.6032    0.8508 C   0  0  0  0  0
    6.2890    1.2490    1.0352 C   0  0  0  0  0
    4.9763    0.7660    1.1487 C   0  0  0  0  0
    7.8396    3.1518    0.7327 N   0  0  0  0  0
    9.0491    2.4886    0.6656 C   0  0  0  0  0
    9.2278    1.2751    0.6705 O   0  0  0  0  0
   10.2315    3.4358    0.5398 C   0  0  0  0  0
   10.5036    3.8151   -0.9120 C   0  0  0  0  0
    9.4222    4.6410   -1.5028 C   0  0  0  0  0
    8.5104    5.3807   -0.9094 N   0  0  0  0  0
    7.7283    5.7939   -1.9742 C   0  0  0  0  0
    8.1754    5.3740   -3.1676 N   0  0  0  0  0
    9.2922    4.6044   -2.8570 O   0  0  0  0  0
    6.5416    6.6072   -1.7747 C   0  0  0  0  0
    6.4705    7.4849   -0.6803 C   0  0  0  0  0
    5.3301    8.2652   -0.4658 C   0  0  0  0  0
    4.2450    8.1706   -1.3358 C   0  0  0  0  0
    4.2999    7.2946   -2.4184 C   0  0  0  0  0
    5.4419    6.5232   -2.6333 C   0  0  0  0  0
    5.4388    5.6784   -3.6750 F   0  0  0  0  0
    2.8762    3.7037    0.8730 C   0  0  0  0  0
    2.4820    5.0493    0.7103 C   0  0  0  0  0
    1.1255    5.3839    0.7495 C   0  0  0  0  0
    0.1638    4.4016    0.9574 C   0  0  0  0  0
    0.5287    3.0620    1.1224 C   0  0  0  0  0
    1.8941    2.7325    1.0667 C   0  0  0  0  0
    0.7654   -1.2494    0.2347 H   0  0  0  0  0
    1.8917   -0.3021   -0.7583 H   0  0  0  0  0
    0.3659    0.4108   -0.2208 H   0  0  0  0  0
    2.5950   -0.5008    1.6853 H   0  0  0  0  0
    1.1386    0.3642    2.1559 H   0  0  0  0  0
    5.6482    4.5662    0.6419 H   0  0  0  0  0
    7.0965    0.5250    1.1001 H   0  0  0  0  0
    4.8079   -0.2971    1.2892 H   0  0  0  0  0
    7.8714    4.1583    0.5830 H   0  0  0  0  0
   11.1082    2.9272    0.9592 H   0  0  0  0  0
   10.0614    4.3227    1.1625 H   0  0  0  0  0
   10.6399    2.9078   -1.5129 H   0  0  0  0  0
   11.4399    4.3833   -0.9633 H   0  0  0  0  0
    7.3095    7.5732    0.0078 H   0  0  0  0  0
    5.2903    8.9478    0.3803 H   0  0  0  0  0
    3.3564    8.7747   -1.1698 H   0  0  0  0  0
    3.4585    7.2001   -3.0986 H   0  0  0  0  0
    3.2288    5.8212    0.5542 H   0  0  0  0  0
    0.8229    6.4197    0.6195 H   0  0  0  0  0
   -0.8878    4.6761    0.9902 H   0  0  0  0  0
   -0.2330    2.3062    1.2825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  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  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  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
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540704

>  <PubChem CID>
22431127

>  <Formula>
C25H21FN4O2

>  <Molecular Weight>
428.467000

>  <IUPAC Name>
N-(9-ethylcarbazol-3-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CCC3=NC(=NO3)C4=CC=CC=C4F)C5=CC=CC=C51

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CCC3=NC(=NO3)C4=CC=CC=C4F)C5=CC=CC=C51

>  <InChI Std. ID>
InChI=1S/C25H21FN4O2/c1-2-30-21-10-6-4-7-17(21)19-15-16(11-12-22(19)30)27-23(31)13-14-24-28-25(29-32-24)18-8-3-5-9-20(18)26/h3-12,15H,2,13-14H2,1H3,(H,27,31)

>  <InChI Key>
BVIHFTLHUNNBFZ-UHFFFAOYSA-N

