
 CHEMBL1951304

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.9833   -0.7182    1.3802 C   0  0  0  0  0
    2.1166   -0.0117    0.0394 C   0  0  0  0  0
    2.6775    1.3785    0.1734 C   0  0  0  0  0
    1.9733    2.5531    0.4014 C   0  0  0  0  0
    3.0035    3.9203    0.4658 S   0  0  0  0  0
    4.4072    2.9844    0.2159 C   0  0  0  0  0
    4.0897    1.6508    0.0602 C   0  0  0  0  0
    5.7634    3.6353    0.2076 C   0  0  0  0  0
    6.2050    3.9466   -1.1573 N   0  0  0  0  0
    5.5585    5.1824   -1.6643 C   0  0  0  0  0
    6.9330    5.6308   -2.1972 C   0  0  0  0  0
    7.5004    4.6659   -1.1326 C   0  0  0  0  0
    7.3264    5.3544   -3.6587 C   0  0  0  0  0
    8.4451    5.4616   -4.1504 O   0  0  0  0  0
    6.3083    4.9890   -4.4713 O   0  0  0  0  0
    0.4890    2.6903    0.6053 C   0  0  0  0  0
   -0.1106    3.8872    0.7141 N   0  0  0  0  0
   -1.4402    3.5718    0.9486 O   0  0  0  0  0
   -1.5231    2.2098    0.9716 C   0  0  0  0  0
   -0.3700    1.6216    0.7393 N   0  0  0  0  0
   -2.8286    1.6395    1.2849 C   0  0  0  0  0
   -3.9607    2.4505    1.4727 C   0  0  0  0  0
   -5.1982    1.8883    1.7975 C   0  0  0  0  0
   -5.3211    0.5042    1.9178 C   0  0  0  0  0
   -4.2040   -0.3135    1.7598 C   0  0  0  0  0
   -2.9664    0.2509    1.4357 C   0  0  0  0  0
   -6.5068   -0.1053    2.2580 O   0  0  0  0  0
   -7.6322    0.2670    1.5550 C   0  0  0  0  0
   -8.8090    0.4269    2.2873 C   0  0  0  0  0
   -9.9920    0.7763    1.6349 C   0  0  0  0  0
   -9.9997    0.9525    0.2508 C   0  0  0  0  0
   -8.8280    0.7694   -0.4841 C   0  0  0  0  0
   -7.6445    0.4166    0.1653 C   0  0  0  0  0
    1.5857   -1.7281    1.2382 H   0  0  0  0  0
    1.3098   -0.1793    2.0541 H   0  0  0  0  0
    2.9551   -0.8037    1.8787 H   0  0  0  0  0
    1.1510    0.0084   -0.4759 H   0  0  0  0  0
    2.7803   -0.6045   -0.6033 H   0  0  0  0  0
    4.8406    0.8896   -0.1218 H   0  0  0  0  0
    6.4767    2.9252    0.6478 H   0  0  0  0  0
    5.7703    4.5151    0.8659 H   0  0  0  0  0
    5.1598    5.8690   -0.9049 H   0  0  0  0  0
    4.7758    5.0117   -2.4094 H   0  0  0  0  0
    7.1440    6.6840   -1.9615 H   0  0  0  0  0
    8.3553    4.0595   -1.4477 H   0  0  0  0  0
    7.7598    5.1630   -0.1885 H   0  0  0  0  0
    6.7431    4.8285   -5.3333 H   0  0  0  0  0
   -3.8946    3.5331    1.3774 H   0  0  0  0  0
   -6.0568    2.5365    1.9570 H   0  0  0  0  0
   -4.2963   -1.3898    1.8835 H   0  0  0  0  0
   -2.1031   -0.4013    1.3109 H   0  0  0  0  0
   -8.8037    0.2842    3.3642 H   0  0  0  0  0
  -10.9083    0.9076    2.2046 H   0  0  0  0  0
  -10.9218    1.2238   -0.2572 H   0  0  0  0  0
   -8.8372    0.8953   -1.5636 H   0  0  0  0  0
   -6.7429    0.2571   -0.4185 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 44  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 47  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951304

>  <PubChem CID>
11977938

>  <Formula>
C25H23N3O4S

>  <Molecular Weight>
461.536000

>  <IUPAC Name>
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)

>  <InChI Key>
DWVJASHDNJMDNH-UHFFFAOYSA-N

