
 CHEMBL2022250

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.1753   -1.2100    0.1179 C   0  0  0  0  0
    4.1008   -0.1705    0.3309 C   0  0  0  0  0
    2.7057   -0.4672    0.2879 C   0  0  0  0  0
    1.7972    0.6076    0.5131 C   0  0  0  0  0
    2.2792    1.9127    0.7370 C   0  0  0  0  0
    3.6406    2.1744    0.7943 C   0  0  0  0  0
    4.5433    1.1379    0.6076 C   0  0  0  0  0
    0.2976    0.4387    0.4907 C   0  0  0  0  0
    2.2205   -1.8461   -0.0109 C   0  0  0  0  0
    2.6798   -2.9649    0.7087 C   0  0  0  0  0
    2.3286   -4.2790    0.3443 C   0  0  0  0  0
    1.3905   -4.4757   -0.6710 C   0  0  0  0  0
    0.8814   -3.3833   -1.3665 C   0  0  0  0  0
    1.3235   -2.0912   -1.0654 C   0  0  0  0  0
    3.0333   -5.4536    0.9832 C   0  0  0  0  0
    2.5120   -5.6813    2.2886 O   0  0  0  0  0
    3.4153   -6.3735    3.0744 C   0  0  0  0  0
    4.3991   -7.0948    2.4861 N   0  0  0  0  0
    5.3055   -7.6061    3.3324 C   0  0  0  0  0
    5.2763   -7.4557    4.7154 C   0  0  0  0  0
    4.2120   -6.7935    5.2980 C   0  0  0  0  0
    3.2568   -6.2354    4.4516 C   0  0  0  0  0
    6.4880   -8.0737    5.3470 C   0  0  0  0  0
    7.4119   -8.2653    4.1196 C   0  0  0  0  0
    6.4922   -8.4200    2.9012 C   0  0  0  0  0
    7.1388   -7.2856    6.4861 C   0  0  0  0  0
    7.6233   -5.9054    6.1157 C   0  0  0  0  0
    7.1394   -5.1310    5.3080 O   0  0  0  0  0
    8.7018   -5.5377    6.8347 O   0  0  0  0  0
    5.3680   -1.7484    1.0512 H   0  0  0  0  0
    6.1166   -0.7441   -0.1954 H   0  0  0  0  0
    4.9059   -1.9148   -0.6735 H   0  0  0  0  0
    1.5827    2.7372    0.8776 H   0  0  0  0  0
    3.9971    3.1828    0.9837 H   0  0  0  0  0
    5.6081    1.3555    0.6631 H   0  0  0  0  0
   -0.0094   -0.5051    0.9500 H   0  0  0  0  0
   -0.0725    0.4926   -0.5379 H   0  0  0  0  0
   -0.1948    1.2341    1.0623 H   0  0  0  0  0
    3.3698   -2.8234    1.5392 H   0  0  0  0  0
    1.0765   -5.4801   -0.9447 H   0  0  0  0  0
    0.1651   -3.5371   -2.1688 H   0  0  0  0  0
    0.9600   -1.2673   -1.6750 H   0  0  0  0  0
    4.1051   -5.2067    0.9975 H   0  0  0  0  0
    2.8999   -6.3548    0.3716 H   0  0  0  0  0
    4.1331   -6.6693    6.3719 H   0  0  0  0  0
    2.4268   -5.6617    4.8483 H   0  0  0  0  0
    6.1955   -9.0623    5.7255 H   0  0  0  0  0
    8.0526   -7.3877    3.9646 H   0  0  0  0  0
    8.0797   -9.1250    4.2403 H   0  0  0  0  0
    6.9539   -8.0326    1.9892 H   0  0  0  0  0
    6.1959   -9.4640    2.7573 H   0  0  0  0  0
    8.0004   -7.8602    6.8479 H   0  0  0  0  0
    6.4418   -7.1711    7.3241 H   0  0  0  0  0
    8.8905   -4.6285    6.5174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  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 29  1  0  0  0
 27 28  2  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2022250

>  <PubChem CID>
57325678

>  <Formula>
C25H25NO3

>  <Molecular Weight>
387.479000

>  <IUPAC Name>
2-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC4=C(C=C3)C(CC4)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC4=C(C=C3)C(CC4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H25NO3/c1-16-5-3-6-17(2)25(16)20-8-4-7-18(13-20)15-29-23-12-10-21-19(14-24(27)28)9-11-22(21)26-23/h3-8,10,12-13,19H,9,11,14-15H2,1-2H3,(H,27,28)

>  <InChI Key>
JLEQEHJFOVZXHU-UHFFFAOYSA-N

