
 CHEMBL132269

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.9444    1.2561    0.6477 C   0  0  0  0  0
    6.0982    0.3189    0.8485 C   0  0  0  0  0
    7.1600    0.7966    1.5341 N   0  0  0  0  0
    8.1962   -0.0231    1.7740 C   0  0  0  0  0
    9.2874    0.4713    2.4774 C   0  0  0  0  0
   10.3992   -0.3224    2.7713 C   0  0  0  0  0
   10.4284   -1.6460    2.3556 C   0  0  0  0  0
    9.3466   -2.1647    1.6471 C   0  0  0  0  0
    8.2196   -1.3649    1.3449 C   0  0  0  0  0
    7.0996   -1.8421    0.6291 C   0  0  0  0  0
    6.0286   -0.9874    0.3821 C   0  0  0  0  0
    7.1547   -3.1561    0.2337 O   0  0  0  0  0
    6.0794   -3.6736   -0.5480 C   0  0  0  0  0
    6.3074   -5.1482   -0.7936 C   0  0  0  0  0
    7.5639   -5.6442   -1.1611 C   0  0  0  0  0
    7.7598   -7.0152   -1.3870 C   0  0  0  0  0
    6.7158   -7.9409   -1.2284 C   0  0  0  0  0
    5.4524   -7.4193   -0.8864 C   0  0  0  0  0
    5.2451   -6.0494   -0.6891 C   0  0  0  0  0
    6.8980   -9.4040   -1.4296 C   0  0  0  0  0
    5.9008  -10.1178   -2.1371 C   0  0  0  0  0
    5.9802  -11.4969   -2.3585 C   0  0  0  0  0
    7.0771  -12.2115   -1.8986 C   0  0  0  0  0
    8.0917  -11.5437   -1.2187 C   0  0  0  0  0
    8.0031  -10.1591   -0.9715 C   0  0  0  0  0
    9.1418   -9.5993   -0.2126 C   0  0  0  0  0
   10.3206   -9.8101   -0.4403 O   0  0  0  0  0
    8.7368   -8.9025    0.8621 O   0  0  0  0  0
    4.5781    1.2040   -0.3824 H   0  0  0  0  0
    5.2453    2.2900    0.8456 H   0  0  0  0  0
    4.1306    0.9965    1.3319 H   0  0  0  0  0
    9.2700    1.5073    2.8080 H   0  0  0  0  0
   11.2348    0.0976    3.3246 H   0  0  0  0  0
   11.2858   -2.2745    2.5803 H   0  0  0  0  0
    9.3782   -3.2047    1.3278 H   0  0  0  0  0
    5.1420   -1.3035   -0.1523 H   0  0  0  0  0
    6.0261   -3.1585   -1.5147 H   0  0  0  0  0
    5.1359   -3.5463   -0.0036 H   0  0  0  0  0
    8.4089   -4.9656   -1.2636 H   0  0  0  0  0
    8.7536   -7.3453   -1.6821 H   0  0  0  0  0
    4.6009   -8.0847   -0.7552 H   0  0  0  0  0
    4.2463   -5.7014   -0.4344 H   0  0  0  0  0
    5.0353   -9.5930   -2.5406 H   0  0  0  0  0
    5.1836  -12.0061   -2.8958 H   0  0  0  0  0
    7.1454  -13.2828   -2.0699 H   0  0  0  0  0
    8.9537  -12.1062   -0.8642 H   0  0  0  0  0
    9.5683   -8.6094    1.2903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL132269

>  <PubChem CID>
10453972

>  <Formula>
C24H19NO3

>  <Molecular Weight>
369.420000

>  <IUPAC Name>
2-[4-[(2-methylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H19NO3/c1-16-14-23(21-8-4-5-9-22(21)25-16)28-15-17-10-12-18(13-11-17)19-6-2-3-7-20(19)24(26)27/h2-14H,15H2,1H3,(H,26,27)

>  <InChI Key>
CZHTVPAZYQJIGP-UHFFFAOYSA-N

