
 CHEMBL1915014

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.6107    1.1764   -2.5771 C   0  0  0  0  0
    2.3214    1.6630   -1.1632 C   0  0  0  0  0
    2.8925    3.0517   -0.8662 C   0  0  0  0  0
    4.3762    3.1345   -0.9425 C   0  0  0  0  0
    5.2387    4.1424   -1.3209 C   0  0  0  0  0
    6.5533    3.6166   -1.2111 C   0  0  0  0  0
    7.8480    4.1030   -1.4581 C   0  0  0  0  0
    8.9297    3.2405   -1.2511 C   0  0  0  0  0
    8.7409    1.9275   -0.8112 C   0  0  0  0  0
    7.4546    1.4140   -0.5418 C   0  0  0  0  0
    6.4036    2.3105   -0.7600 C   0  0  0  0  0
    5.0838    2.0296   -0.5750 O   0  0  0  0  0
    7.2358   -0.0060   -0.1049 C   0  0  0  0  0
    7.8962   -0.2989    1.1626 N   0  0  0  0  0
    7.4098   -0.1152    2.4329 C   0  0  0  0  0
    8.4050   -0.5675    3.2726 C   0  0  0  0  0
    9.4556   -1.0198    2.4316 C   0  0  0  0  0
    9.1238   -0.8588    1.1379 N   0  0  0  0  0
   10.7311   -1.5913    2.8681 C   0  0  0  0  0
   11.0614   -1.7618    4.0368 O   0  0  0  0  0
   11.5844   -1.9463    1.8766 O   0  0  0  0  0
    6.0803    0.4671    2.7372 C   0  0  0  0  0
   10.5264    3.8087   -1.5602 Cl  0  0  0  0  0
    2.1022    0.2236   -2.7565 H   0  0  0  0  0
    3.6813    1.0141   -2.7355 H   0  0  0  0  0
    2.2570    1.8959   -3.3219 H   0  0  0  0  0
    2.7042    0.9299   -0.4430 H   0  0  0  0  0
    1.2340    1.6998   -1.0249 H   0  0  0  0  0
    2.5819    3.3536    0.1412 H   0  0  0  0  0
    2.4543    3.7780   -1.5620 H   0  0  0  0  0
    4.9542    5.1314   -1.6525 H   0  0  0  0  0
    8.0029    5.1179   -1.8104 H   0  0  0  0  0
    9.6102    1.2832   -0.6723 H   0  0  0  0  0
    7.6318   -0.6961   -0.8593 H   0  0  0  0  0
    6.1731   -0.2393    0.0180 H   0  0  0  0  0
    8.3906   -0.5782    4.3545 H   0  0  0  0  0
   12.3584   -2.2980    2.3568 H   0  0  0  0  0
    5.8859    0.4471    3.8148 H   0  0  0  0  0
    5.2823   -0.0990    2.2469 H   0  0  0  0  0
    6.0275    1.5088    2.4067 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915014

>  <PubChem CID>
24785588

>  <Formula>
C17H17ClN2O3

>  <Molecular Weight>
332.784000

>  <IUPAC Name>
1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CC2=CC(=CC(=C2O1)CN3C(=CC(=N3)C(=O)O)C)Cl

>  <Isomeric SMILES>
CCCC1=CC2=CC(=CC(=C2O1)CN3C(=CC(=N3)C(=O)O)C)Cl

>  <InChI Std. ID>
InChI=1S/C17H17ClN2O3/c1-3-4-14-8-11-6-13(18)7-12(16(11)23-14)9-20-10(2)5-15(19-20)17(21)22/h5-8H,3-4,9H2,1-2H3,(H,21,22)

>  <InChI Key>
AFJWGPROQZBGGB-UHFFFAOYSA-N

