
 CHEMBL3771073

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.2998    4.4581    3.6042 C   0  0  0  0  0
    3.2241    3.0565    3.0094 C   0  0  0  0  0
    1.8530    2.4346    3.2447 C   0  0  0  0  0
    3.4141    3.1403    1.5869 O   0  0  0  0  0
    4.6910    2.9432    1.1347 C   0  0  0  0  0
    5.1848    3.7899    0.1327 C   0  0  0  0  0
    6.4887    3.6049   -0.3621 C   0  0  0  0  0
    7.3013    2.5636    0.1142 C   0  0  0  0  0
    6.7688    1.7058    1.0895 C   0  0  0  0  0
    5.4743    1.8799    1.5792 C   0  0  0  0  0
    8.6688    2.3970   -0.4021 C   0  0  0  0  0
    9.3894    3.3351   -0.9939 N   0  0  0  0  0
   10.6596    2.8939   -1.3386 N   0  0  0  0  0
   10.8256    1.6325   -1.0073 C   0  0  0  0  0
    9.4847    0.8822   -0.2897 S   0  0  0  0  0
   11.9901    0.9059   -1.2366 N   0  0  0  0  0
   13.1537    1.3275   -1.8495 C   0  0  0  0  0
   13.9615    0.2200   -1.9759 C   0  0  0  0  0
   15.2556    0.0257   -2.6806 C   0  0  0  0  0
   15.7598   -1.3720   -2.5737 N   0  0  0  0  0
   14.6830   -2.3976   -2.5101 C   0  0  0  0  0
   13.7244   -2.2025   -1.3199 C   0  0  0  0  0
   13.2369   -0.8087   -1.3543 C   0  0  0  0  0
   12.0562   -0.4111   -0.8855 N   0  0  0  0  0
   16.6396   -1.6880   -3.7179 C   0  0  0  0  0
   17.8838   -0.8001   -3.8161 C   0  0  0  0  0
   18.6407   -1.0861   -5.1082 C   0  0  0  0  0
   19.7437   -0.0884   -5.2931 C   0  0  0  0  0
   19.6220    1.0400   -5.7404 O   0  0  0  0  0
   20.9344   -0.5384   -4.8622 O   0  0  0  0  0
    4.3804    4.8515   -0.3991 C   0  0  0  0  0
    3.7525    5.7198   -0.8520 N   0  0  0  0  0
    4.2885    4.8957    3.4285 H   0  0  0  0  0
    3.1198    4.4380    4.6837 H   0  0  0  0  0
    2.5691    5.1260    3.1363 H   0  0  0  0  0
    3.9669    2.4281    3.5106 H   0  0  0  0  0
    1.0627    3.0340    2.7802 H   0  0  0  0  0
    1.6394    2.3366    4.3134 H   0  0  0  0  0
    1.8053    1.4398    2.7878 H   0  0  0  0  0
    6.8703    4.2773   -1.1322 H   0  0  0  0  0
    7.3494    0.8796    1.4952 H   0  0  0  0  0
    5.0954    1.1569    2.2958 H   0  0  0  0  0
   13.2604    2.3498   -2.1854 H   0  0  0  0  0
   15.1085    0.3114   -3.7297 H   0  0  0  0  0
   15.9990    0.7010   -2.2408 H   0  0  0  0  0
   15.1300   -3.3949   -2.4133 H   0  0  0  0  0
   14.1062   -2.3904   -3.4459 H   0  0  0  0  0
   14.2483   -2.3883   -0.3751 H   0  0  0  0  0
   12.8938   -2.9134   -1.3920 H   0  0  0  0  0
   16.0664   -1.6239   -4.6529 H   0  0  0  0  0
   16.9826   -2.7274   -3.6302 H   0  0  0  0  0
   18.5369   -0.9746   -2.9518 H   0  0  0  0  0
   17.6153    0.2618   -3.7963 H   0  0  0  0  0
   17.9797   -1.0080   -5.9799 H   0  0  0  0  0
   19.0508   -2.1019   -5.1163 H   0  0  0  0  0
   21.5431    0.2150   -5.0136 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  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
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 22 23  1  0  0  0
 22 48  1  0  0  0
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 23 24  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 56  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3771073

>  <PubChem CID>
49848561

>  <Formula>
C22H24N6O3S

>  <Molecular Weight>
452.533000

>  <IUPAC Name>
4-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NN=C(S2)N3C=C4CN(CCC4=N3)CCCC(=O)O)C#N

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NN=C(S2)N3C=C4CN(CCC4=N3)CCCC(=O)O)C#N

>  <InChI Std. ID>
InChI=1S/C22H24N6O3S/c1-14(2)31-19-6-5-15(10-16(19)11-23)21-24-25-22(32-21)28-13-17-12-27(8-3-4-20(29)30)9-7-18(17)26-28/h5-6,10,13-14H,3-4,7-9,12H2,1-2H3,(H,29,30)

>  <InChI Key>
AJQXCRUBFZGHDL-UHFFFAOYSA-N

