
 CHEMBL131050

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.6965    1.5286    4.8996 C   0  0  0  0  0
    0.2677    2.9858    4.9487 C   0  0  0  0  0
    1.1622    3.8604    4.1087 C   0  0  0  0  0
    2.2266    4.4171    4.7266 N   0  0  0  0  0
    3.0414    5.2094    4.0163 C   0  0  0  0  0
    2.8359    5.4901    2.6496 C   0  0  0  0  0
    3.7387    6.3543    1.9817 C   0  0  0  0  0
    4.8260    6.9216    2.6519 C   0  0  0  0  0
    5.0231    6.6269    3.9986 C   0  0  0  0  0
    4.1312    5.7785    4.6614 C   0  0  0  0  0
    5.7302    7.7951    1.9657 C   0  0  0  0  0
    6.4760    8.5016    1.4207 N   0  0  0  0  0
    1.7215    4.8888    2.0202 C   0  0  0  0  0
    0.8892    4.0558    2.7610 C   0  0  0  0  0
    1.5600    5.1724    0.6882 O   0  0  0  0  0
    0.3466    4.8442    0.0104 C   0  0  0  0  0
   -0.5954    6.0242   -0.0298 C   0  0  0  0  0
   -0.7914    6.7307   -1.2221 C   0  0  0  0  0
   -1.6257    7.8528   -1.2569 C   0  0  0  0  0
   -2.2918    8.3033   -0.1053 C   0  0  0  0  0
   -2.1237    7.5652    1.0750 C   0  0  0  0  0
   -1.2794    6.4493    1.1157 C   0  0  0  0  0
   -3.1395    9.5143   -0.1554 C   0  0  0  0  0
   -4.2054    9.5377   -1.0844 C   0  0  0  0  0
   -5.0501   10.6420   -1.2118 C   0  0  0  0  0
   -4.8585   11.7533   -0.4041 C   0  0  0  0  0
   -3.8244   11.7553    0.5307 C   0  0  0  0  0
   -2.9525   10.6531    0.6672 C   0  0  0  0  0
   -1.8811   10.7652    1.6548 C   0  0  0  0  0
   -2.0068   11.4245    2.8241 N   0  0  0  0  0
   -0.7803   11.2425    3.3322 N   0  0  0  0  0
    0.0738   10.5496    2.5757 N   0  0  0  0  0
   -0.6177   10.2474    1.4859 N   0  0  0  0  0
    0.0335    0.9189    5.5217 H   0  0  0  0  0
    1.7198    1.4048    5.2698 H   0  0  0  0  0
    0.6586    1.1365    3.8777 H   0  0  0  0  0
    0.2920    3.3395    5.9863 H   0  0  0  0  0
   -0.7714    3.0840    4.6121 H   0  0  0  0  0
    3.5796    6.5869    0.9289 H   0  0  0  0  0
    5.8624    7.0518    4.5457 H   0  0  0  0  0
    4.2893    5.5561    5.7149 H   0  0  0  0  0
    0.0305    3.5549    2.3360 H   0  0  0  0  0
   -0.1562    3.9475    0.3820 H   0  0  0  0  0
    0.6398    4.5871   -1.0153 H   0  0  0  0  0
   -0.2815    6.4287   -2.1344 H   0  0  0  0  0
   -1.7344    8.3927   -2.1958 H   0  0  0  0  0
   -2.6278    7.8712    1.9896 H   0  0  0  0  0
   -1.1492    5.9351    2.0635 H   0  0  0  0  0
   -4.3872    8.6729   -1.7217 H   0  0  0  0  0
   -5.8558   10.6293   -1.9414 H   0  0  0  0  0
   -5.5086   12.6192   -0.4984 H   0  0  0  0  0
   -3.6874   12.6379    1.1546 H   0  0  0  0  0
   -0.5100   11.6119    4.2393 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 14  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 13  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  3  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  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 53  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL131050

>  <PubChem CID>
10412363

>  <Formula>
C26H20N6O

>  <Molecular Weight>
432.487000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H20N6O/c1-2-20-14-25(23-13-18(15-27)9-12-24(23)28-20)33-16-17-7-10-19(11-8-17)21-5-3-4-6-22(21)26-29-31-32-30-26/h3-14H,2,16H2,1H3,(H,29,30,31,32)

>  <InChI Key>
IGGLDYAOSSEPJI-UHFFFAOYSA-N

