
 CHEMBL1651707

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.3022   -0.0482   -2.5948 C   0  0  0  0  0
   -3.2392   -1.5708   -2.3839 C   0  0  0  0  0
   -1.7285   -1.3426   -2.1694 C   0  0  0  0  0
   -1.9898    0.0970   -1.9229 N   0  0  0  0  0
   -2.1361    0.3506   -0.4785 C   0  0  0  0  0
   -2.6991    1.7221   -0.1691 C   0  0  0  0  0
   -3.8371    1.8563    0.6387 C   0  0  0  0  0
   -4.3461    3.1212    0.9498 C   0  0  0  0  0
   -3.7215    4.2797    0.4718 C   0  0  0  0  0
   -2.5916    4.1407   -0.3472 C   0  0  0  0  0
   -2.0844    2.8781   -0.6634 C   0  0  0  0  0
   -4.2101    5.6001    0.8490 C   0  0  0  0  0
   -5.4163    6.1022    1.3026 C   0  0  0  0  0
   -5.2132    7.4820    1.5767 C   0  0  0  0  0
   -3.8877    7.7346    1.2485 C   0  0  0  0  0
   -3.2852    6.6046    0.8017 O   0  0  0  0  0
   -3.2706    8.9746    1.3631 C   0  0  0  0  0
   -4.0596   10.0188    1.8539 C   0  0  0  0  0
   -5.3921    9.8029    2.2334 C   0  0  0  0  0
   -5.9921    8.5427    2.0728 C   0  0  0  0  0
   -6.2166   10.7954    2.7256 O   0  0  0  0  0
   -5.6510   11.8145    3.4564 C   0  0  0  0  0
   -6.0304   13.1156    3.1265 C   0  0  0  0  0
   -5.4986   14.1952    3.8325 C   0  0  0  0  0
   -4.5984   13.9714    4.8749 C   0  0  0  0  0
   -4.2441   12.6681    5.2258 C   0  0  0  0  0
   -4.7830   11.5861    4.5279 C   0  0  0  0  0
   -3.6909   -2.4613   -3.5516 C   0  0  0  0  0
   -3.0110   -3.0137   -4.4069 O   0  0  0  0  0
   -5.0338   -2.6469   -3.5830 O   0  0  0  0  0
   -3.2688    0.2590   -3.6482 H   0  0  0  0  0
   -4.1601    0.4525   -2.1351 H   0  0  0  0  0
   -3.7404   -1.8784   -1.4543 H   0  0  0  0  0
   -1.2804   -1.9054   -1.3425 H   0  0  0  0  0
   -1.1119   -1.5137   -3.0603 H   0  0  0  0  0
   -1.1441    0.2935   -0.0111 H   0  0  0  0  0
   -2.7467   -0.4141    0.0189 H   0  0  0  0  0
   -4.3342    0.9763    1.0396 H   0  0  0  0  0
   -5.2198    3.1895    1.5940 H   0  0  0  0  0
   -2.0886    5.0208   -0.7426 H   0  0  0  0  0
   -1.2049    2.7991   -1.2996 H   0  0  0  0  0
   -6.3299    5.5415    1.4355 H   0  0  0  0  0
   -2.2329    9.1185    1.0866 H   0  0  0  0  0
   -3.6135   11.0074    1.9361 H   0  0  0  0  0
   -7.0324    8.3906    2.3431 H   0  0  0  0  0
   -6.7317   13.2882    2.3148 H   0  0  0  0  0
   -5.7857   15.2101    3.5698 H   0  0  0  0  0
   -4.1786   14.8134    5.4198 H   0  0  0  0  0
   -3.5509   12.4947    6.0448 H   0  0  0  0  0
   -4.5146   10.5737    4.8167 H   0  0  0  0  0
   -5.1684   -3.2274   -4.3620 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
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 28 29  2  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1651707

>  <PubChem CID>
16737511

>  <Formula>
C25H21NO4

>  <Molecular Weight>
399.446000

>  <IUPAC Name>
1-[[4-(5-phenoxy-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(CN1CC2=CC=C(C=C2)C3=CC4=C(O3)C=CC(=C4)OC5=CC=CC=C5)C(=O)O

>  <Isomeric SMILES>
C1C(CN1CC2=CC=C(C=C2)C3=CC4=C(O3)C=CC(=C4)OC5=CC=CC=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28)

>  <InChI Key>
ATEZIISWEVJKMP-UHFFFAOYSA-N

