
 CHEMBL64220

 57 62  0  0  0  0  0  0  0  0999 V2000
    0.8424   -0.0775   -0.8471 C   0  0  0  0  0
    2.0949   -0.0466   -0.1699 O   0  0  0  0  0
    2.7462    1.1546   -0.1773 C   0  0  0  0  0
    4.1302    1.0952   -0.0009 C   0  0  0  0  0
    4.9269    2.2733    0.0554 C   0  0  0  0  0
    6.3244    2.3151    0.2897 C   0  0  0  0  0
    7.0043    3.5343    0.4553 C   0  0  0  0  0
    6.2799    4.7136    0.2565 C   0  0  0  0  0
    4.9489    4.6783   -0.0292 N   0  0  0  0  0
    4.2926    3.5133   -0.0843 C   0  0  0  0  0
    2.9167    3.5545   -0.2510 C   0  0  0  0  0
    2.1368    2.3958   -0.2873 C   0  0  0  0  0
    6.8505    6.1137    0.3985 C   0  0  0  0  0
    8.2587    6.5292    0.0556 C   0  0  0  0  0
    7.1445    6.8791   -0.8790 C   0  0  0  0  0
    8.2688    3.6816    0.9884 O   0  0  0  0  0
    9.2878    2.8975    0.5177 C   0  0  0  0  0
    9.7373    2.9815   -0.7966 C   0  0  0  0  0
   10.7743    2.1471   -1.2206 C   0  0  0  0  0
   11.3709    1.2266   -0.3397 C   0  0  0  0  0
   10.9478    1.2156    1.0001 C   0  0  0  0  0
    9.9181    2.0524    1.4286 C   0  0  0  0  0
   12.3952    0.2807   -0.8232 C   0  0  0  0  0
   13.5914    0.8024   -1.3596 C   0  0  0  0  0
   14.6068   -0.0325   -1.8287 C   0  0  0  0  0
   14.4571   -1.4115   -1.7580 C   0  0  0  0  0
   13.2873   -1.9547   -1.2276 C   0  0  0  0  0
   12.2414   -1.1275   -0.7718 C   0  0  0  0  0
   11.0196   -1.7700   -0.2939 C   0  0  0  0  0
   10.9886   -2.9329    0.3839 N   0  0  0  0  0
    9.6669   -3.0639    0.5736 N   0  0  0  0  0
    8.8982   -2.1056    0.0386 N   0  0  0  0  0
    9.7557   -1.2712   -0.5277 N   0  0  0  0  0
    7.0146    1.0368    0.4660 C   0  0  0  0  0
    7.1114    0.4345    1.5191 O   0  0  0  0  0
    7.4920    0.5870   -0.7062 O   0  0  0  0  0
    0.4606   -1.1018   -0.7994 H   0  0  0  0  0
    0.9677    0.1882   -1.9023 H   0  0  0  0  0
    0.1002    0.5662   -0.3649 H   0  0  0  0  0
    4.5885    0.1140    0.1151 H   0  0  0  0  0
    2.4278    4.5240   -0.3244 H   0  0  0  0  0
    1.0616    2.5065   -0.3738 H   0  0  0  0  0
    6.3747    6.6919    1.1889 H   0  0  0  0  0
    8.9822    5.8012   -0.2812 H   0  0  0  0  0
    8.6967    7.3265    0.6469 H   0  0  0  0  0
    6.8232    7.9119   -0.9357 H   0  0  0  0  0
    7.0954    6.3489   -1.8244 H   0  0  0  0  0
    9.2803    3.6722   -1.4983 H   0  0  0  0  0
   11.0968    2.1972   -2.2587 H   0  0  0  0  0
   11.3937    0.5272    1.7153 H   0  0  0  0  0
    9.5696    2.0029    2.4573 H   0  0  0  0  0
   13.7393    1.8805   -1.4082 H   0  0  0  0  0
   15.5145    0.3975   -2.2445 H   0  0  0  0  0
   15.2457   -2.0665   -2.1196 H   0  0  0  0  0
   13.1835   -3.0382   -1.1864 H   0  0  0  0  0
    9.2689   -3.8480    1.0841 H   0  0  0  0  0
    8.0306   -0.2149   -0.4864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 15 47  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
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64220

>  <PubChem CID>
23298208

>  <Formula>
C27H21N5O4

>  <Molecular Weight>
479.496000

>  <IUPAC Name>
2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC2=C(C(=C(N=C2C=C1)C3CC3)OC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=C(C(=C(N=C2C=C1)C3CC3)OC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H21N5O4/c1-35-18-12-13-22-21(14-18)23(27(33)34)25(24(28-22)16-6-7-16)36-17-10-8-15(9-11-17)19-4-2-3-5-20(19)26-29-31-32-30-26/h2-5,8-14,16H,6-7H2,1H3,(H,33,34)(H,29,30,31,32)

>  <InChI Key>
FGOFSCBJVSLROD-UHFFFAOYSA-N

