
 CHEMBL132115

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.3332    0.0284   -4.0234 C   0  0  0  0  0
    4.6157    0.6578   -4.5437 C   0  0  0  0  0
    4.8759    1.9970   -3.9034 C   0  0  0  0  0
    4.3595    3.0783   -4.5273 N   0  0  0  0  0
    4.5426    4.2881   -3.9781 C   0  0  0  0  0
    5.2577    4.4786   -2.7777 C   0  0  0  0  0
    5.4104    5.7914   -2.2730 C   0  0  0  0  0
    4.8574    6.8843   -2.9382 C   0  0  0  0  0
    4.1483    6.6744   -4.1123 C   0  0  0  0  0
    3.9965    5.3876   -4.6236 C   0  0  0  0  0
    3.4524    8.0120   -4.9421 Cl  0  0  0  0  0
    5.7879    3.3334   -2.1391 C   0  0  0  0  0
    5.5801    2.0814   -2.7084 C   0  0  0  0  0
    6.4307    3.5526   -0.9481 O   0  0  0  0  0
    7.3188    2.5764   -0.4080 C   0  0  0  0  0
    8.7500    2.9800   -0.6589 C   0  0  0  0  0
    9.4549    3.7214    0.2955 C   0  0  0  0  0
   10.7702    4.1268    0.0499 C   0  0  0  0  0
   11.4199    3.8061   -1.1540 C   0  0  0  0  0
   10.7112    3.0445   -2.0962 C   0  0  0  0  0
    9.3888    2.6495   -1.8597 C   0  0  0  0  0
   12.8081    4.2564   -1.3965 C   0  0  0  0  0
   13.8010    3.8659   -0.4678 C   0  0  0  0  0
   15.1366    4.2476   -0.6095 C   0  0  0  0  0
   15.5202    5.0237   -1.6931 C   0  0  0  0  0
   14.5667    5.4152   -2.6318 C   0  0  0  0  0
   13.2090    5.0502   -2.4993 C   0  0  0  0  0
   12.2805    5.5398   -3.5154 C   0  0  0  0  0
   12.6059    5.7002   -4.8138 N   0  0  0  0  0
   11.4457    6.1699   -5.2926 N   0  0  0  0  0
   10.4614    6.3239   -4.4046 N   0  0  0  0  0
   10.9885    5.9327   -3.2531 N   0  0  0  0  0
    3.1619   -0.9376   -4.5087 H   0  0  0  0  0
    2.4676    0.6686   -4.2253 H   0  0  0  0  0
    3.3819   -0.1388   -2.9421 H   0  0  0  0  0
    4.5441    0.7876   -5.6302 H   0  0  0  0  0
    5.4645   -0.0129   -4.3655 H   0  0  0  0  0
    5.9710    5.9626   -1.3559 H   0  0  0  0  0
    4.9863    7.8856   -2.5365 H   0  0  0  0  0
    3.4405    5.2307   -5.5445 H   0  0  0  0  0
    5.9218    1.1638   -2.2509 H   0  0  0  0  0
    7.1476    1.5509   -0.7426 H   0  0  0  0  0
    7.1364    2.5528    0.6736 H   0  0  0  0  0
    8.9823    4.0033    1.2337 H   0  0  0  0  0
   11.2841    4.7174    0.8060 H   0  0  0  0  0
   11.1770    2.7700   -3.0405 H   0  0  0  0  0
    8.8592    2.0943   -2.6303 H   0  0  0  0  0
   13.5300    3.2437    0.3845 H   0  0  0  0  0
   15.8728    3.9349    0.1267 H   0  0  0  0  0
   16.5571    5.3275   -1.8111 H   0  0  0  0  0
   14.8856    6.0278   -3.4744 H   0  0  0  0  0
   11.3193    6.4013   -6.2741 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 40  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL132115

>  <PubChem CID>
10390316

>  <Formula>
C25H20ClN5O

>  <Molecular Weight>
441.919000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(C=CC(=C2)Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(C=CC(=C2)Cl)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H20ClN5O/c1-2-19-14-24(22-12-11-18(26)13-23(22)27-19)32-15-16-7-9-17(10-8-16)20-5-3-4-6-21(20)25-28-30-31-29-25/h3-14H,2,15H2,1H3,(H,28,29,30,31)

>  <InChI Key>
IUYNTOUXPMAIEK-UHFFFAOYSA-N

