
 CHEMBL57907

 52 56  0  0  0  0  0  0  0  0999 V2000
    6.6736    3.0390    0.2383 C   0  0  0  0  0
    5.3978    2.9247    1.0543 C   0  0  0  0  0
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    0.1522    4.0671   -2.5192 C   0  0  0  0  0
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    1.8415    2.7443   -1.3246 C   0  0  0  0  0
    2.4344    1.5389   -0.8657 C   0  0  0  0  0
    3.6530    1.5501   -0.1698 C   0  0  0  0  0
    4.3520    0.4346    0.2352 O   0  0  0  0  0
    4.5663   -0.5795   -0.6730 C   0  0  0  0  0
    4.5878   -1.8692   -0.1494 C   0  0  0  0  0
    4.6246   -2.9712   -1.0073 C   0  0  0  0  0
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    4.7052   -1.4978   -2.9052 C   0  0  0  0  0
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    3.6526   -6.1519   -4.9574 C   0  0  0  0  0
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    5.1512   -4.2762   -4.4551 C   0  0  0  0  0
    6.3415   -3.5340   -4.8598 C   0  0  0  0  0
    6.7067   -3.3440   -6.1432 N   0  0  0  0  0
    7.8390   -2.6501   -5.9681 N   0  0  0  0  0
    8.1936   -2.4125   -4.7028 N   0  0  0  0  0
    7.2434   -2.9860   -3.9775 N   0  0  0  0  0
    1.7211    0.2603   -1.0351 C   0  0  0  0  0
    1.3525   -0.4795   -0.1444 O   0  0  0  0  0
    1.5623   -0.0470   -2.3343 O   0  0  0  0  0
    7.5352    3.1597    0.9032 H   0  0  0  0  0
    6.6389    3.9048   -0.4312 H   0  0  0  0  0
    6.8371    2.1456   -0.3722 H   0  0  0  0  0
    5.2861    3.8229    1.6746 H   0  0  0  0  0
    5.4686    2.0857    1.7555 H   0  0  0  0  0
    2.5033    6.0657   -1.1286 H   0  0  0  0  0
    0.4502    6.1968   -2.4964 H   0  0  0  0  0
   -0.7523    4.1127   -3.1203 H   0  0  0  0  0
    0.1003    1.9429   -2.3816 H   0  0  0  0  0
    4.5129   -2.0224    0.9246 H   0  0  0  0  0
    4.5961   -3.9683   -0.5710 H   0  0  0  0  0
    4.7134   -1.3154   -3.9779 H   0  0  0  0  0
    4.7635    0.6042   -2.4791 H   0  0  0  0  0
    2.6627   -4.5871   -2.1349 H   0  0  0  0  0
    2.0532   -6.4803   -3.5597 H   0  0  0  0  0
    3.3725   -6.9796   -5.6024 H   0  0  0  0  0
    5.3266   -5.5999   -6.1709 H   0  0  0  0  0
    8.4002   -2.3244   -6.7500 H   0  0  0  0  0
    1.1969   -0.9577   -2.3203 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL57907

>  <PubChem CID>
9846347

>  <Formula>
C25H19N5O3

>  <Molecular Weight>
437.459000

>  <IUPAC Name>
2-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC2=CC=CC=C2C(=C1OC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
CCC1=NC2=CC=CC=C2C(=C1OC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H19N5O3/c1-2-20-23(22(25(31)32)19-9-5-6-10-21(19)26-20)33-16-13-11-15(12-14-16)17-7-3-4-8-18(17)24-27-29-30-28-24/h3-14H,2H2,1H3,(H,31,32)(H,27,28,29,30)

>  <InChI Key>
AYIQEXRJCZXNJF-UHFFFAOYSA-N

