
 CHEMBL130275

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.0021    0.2271   -0.8638 C   0  0  0  0  0
    2.4085    0.5374   -1.2832 C   0  0  0  0  0
    3.0724   -0.4279   -1.9577 N   0  0  0  0  0
    4.3329   -0.1919   -2.3490 C   0  0  0  0  0
    4.9962    1.0234   -2.0850 C   0  0  0  0  0
    6.3259    1.1970   -2.5355 C   0  0  0  0  0
    6.9811    0.1799   -3.2231 C   0  0  0  0  0
    6.3278   -1.0173   -3.4784 C   0  0  0  0  0
    5.0114   -1.1881   -3.0407 C   0  0  0  0  0
    8.6027    0.4032   -3.7493 Cl  0  0  0  0  0
    4.2876    2.0114   -1.3659 C   0  0  0  0  0
    2.9813    1.7599   -0.9589 C   0  0  0  0  0
    4.9590    3.1853   -1.1414 O   0  0  0  0  0
    4.4096    4.1247   -0.2197 C   0  0  0  0  0
    5.2875    5.3510   -0.2617 C   0  0  0  0  0
    5.2066    6.2217   -1.3541 C   0  0  0  0  0
    6.0665    7.3179   -1.4545 C   0  0  0  0  0
    7.0301    7.5857   -0.4668 C   0  0  0  0  0
    7.0765    6.7275    0.6442 C   0  0  0  0  0
    6.2296    5.6140    0.7389 C   0  0  0  0  0
    7.9476    8.7399   -0.6198 C   0  0  0  0  0
    7.3764   10.0140   -0.8473 C   0  0  0  0  0
    8.1592   11.1554   -1.0337 C   0  0  0  0  0
    9.5419   11.0589   -0.9857 C   0  0  0  0  0
   10.1369    9.8218   -0.7460 C   0  0  0  0  0
    9.3610    8.6557   -0.5679 C   0  0  0  0  0
   10.0910    7.4140   -0.3449 C   0  0  0  0  0
    9.8222    6.2289   -0.9173 N   0  0  0  0  0
   10.7775    5.4725   -0.3623 N   0  0  0  0  0
   11.6246    6.1023    0.4591 N   0  0  0  0  0
   11.1996    7.3572    0.4740 N   0  0  0  0  0
    0.3301    1.0461   -1.1395 H   0  0  0  0  0
    0.9593    0.0749    0.2188 H   0  0  0  0  0
    0.6419   -0.6825   -1.3553 H   0  0  0  0  0
    6.8466    2.1327   -2.3417 H   0  0  0  0  0
    6.8270   -1.8208   -4.0129 H   0  0  0  0  0
    4.4996   -2.1267   -3.2426 H   0  0  0  0  0
    2.3906    2.4855   -0.4145 H   0  0  0  0  0
    4.3913    3.6950    0.7889 H   0  0  0  0  0
    3.3930    4.4210   -0.5041 H   0  0  0  0  0
    4.4917    6.0344   -2.1524 H   0  0  0  0  0
    5.9956    7.9540   -2.3347 H   0  0  0  0  0
    7.7987    6.9021    1.4394 H   0  0  0  0  0
    6.3299    4.9466    1.5916 H   0  0  0  0  0
    6.2929   10.1236   -0.8787 H   0  0  0  0  0
    7.6845   12.1161   -1.2164 H   0  0  0  0  0
   10.1591   11.9410   -1.1349 H   0  0  0  0  0
   11.2245    9.7635   -0.7140 H   0  0  0  0  0
   10.8576    4.4775   -0.5510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 12  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 11  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL130275

>  <PubChem CID>
10322185

>  <Formula>
C24H18ClN5O

>  <Molecular Weight>
427.892000

>  <IUPAC Name>
6-chloro-2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H18ClN5O/c1-15-12-23(21-13-18(25)10-11-22(21)26-15)31-14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)24-27-29-30-28-24/h2-13H,14H2,1H3,(H,27,28,29,30)

>  <InChI Key>
YRHGNIOGGTUMIF-UHFFFAOYSA-N

