
 CHEMBL3288344

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.5920    0.2712   -0.8127 C   0  0  0  0  0
    2.0037    0.3849   -0.2905 C   0  0  0  0  0
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    4.1521   -0.4763    0.4737 C   0  0  0  0  0
    4.5836    0.8481    0.6884 C   0  0  0  0  0
    3.7682    1.9260    0.3819 C   0  0  0  0  0
    2.4942    1.6956   -0.1151 C   0  0  0  0  0
    5.1527   -1.5566    0.8110 C   0  0  0  0  0
    2.3640   -2.1421   -0.2478 C   0  0  0  0  0
    2.5242   -3.1512    0.7222 C   0  0  0  0  0
    2.2261   -4.5057    0.4630 C   0  0  0  0  0
    1.6136   -4.8351   -0.7478 C   0  0  0  0  0
    1.3843   -3.8489   -1.7043 C   0  0  0  0  0
    1.7966   -2.5327   -1.4719 C   0  0  0  0  0
    2.6813   -5.5507    1.4671 C   0  0  0  0  0
    2.3797   -6.8798    1.0319 O   0  0  0  0  0
    3.0496   -7.8517    1.7508 C   0  0  0  0  0
    3.8675   -7.5013    2.7649 N   0  0  0  0  0
    4.5133   -8.5049    3.4021 C   0  0  0  0  0
    4.3748   -9.8537    3.0873 C   0  0  0  0  0
    3.5129  -10.1775    2.0371 C   0  0  0  0  0
    2.8397   -9.1637    1.3580 C   0  0  0  0  0
    5.1315  -10.9116    3.8440 C   0  0  0  0  0
    4.2183  -11.7950    4.6848 C   0  0  0  0  0
    5.0391  -12.7803    5.4622 C   0  0  0  0  0
    5.4583  -13.8493    5.0527 O   0  0  0  0  0
    5.3369  -12.3486    6.7008 O   0  0  0  0  0
    0.5993    0.1707   -1.9026 H   0  0  0  0  0
    0.0107    1.1686   -0.5690 H   0  0  0  0  0
    0.0601   -0.5700   -0.3604 H   0  0  0  0  0
    5.5785    1.0427    1.0842 H   0  0  0  0  0
    4.1247    2.9416    0.5284 H   0  0  0  0  0
    1.8682    2.5522   -0.3597 H   0  0  0  0  0
    5.1115   -2.3853    0.0998 H   0  0  0  0  0
    4.9835   -1.9232    1.8286 H   0  0  0  0  0
    6.1779   -1.1707    0.7684 H   0  0  0  0  0
    2.9469   -2.8948    1.6922 H   0  0  0  0  0
    1.3401   -5.8635   -0.9724 H   0  0  0  0  0
    0.9199   -4.1113   -2.6522 H   0  0  0  0  0
    1.6745   -1.8111   -2.2752 H   0  0  0  0  0
    2.1892   -5.3635    2.4285 H   0  0  0  0  0
    3.7683   -5.4212    1.5623 H   0  0  0  0  0
    5.1736   -8.1768    4.2014 H   0  0  0  0  0
    3.3652  -11.2115    1.7361 H   0  0  0  0  0
    2.1712   -9.3913    0.5354 H   0  0  0  0  0
    5.8846  -10.4407    4.4899 H   0  0  0  0  0
    5.6992  -11.5217    3.1295 H   0  0  0  0  0
    3.5110  -12.3580    4.0644 H   0  0  0  0  0
    3.6113  -11.2002    5.3784 H   0  0  0  0  0
    5.8758  -13.0714    7.0860 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  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 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288344

>  <PubChem CID>
90644286

>  <Formula>
C23H23NO3

>  <Molecular Weight>
361.441000

>  <IUPAC Name>
3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]pyridin-3-yl]propanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23NO3/c1-16-5-3-6-17(2)23(16)20-8-4-7-19(13-20)15-27-21-11-9-18(14-24-21)10-12-22(25)26/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,25,26)

>  <InChI Key>
IUVIMJCFODBBCO-UHFFFAOYSA-N

