
 CHEMBL50174

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.8470    0.8918    0.8792 C   0  0  0  0  0
    2.7776    1.4718    1.7886 C   0  0  0  0  0
    2.9479    2.9538    1.9753 C   0  0  0  0  0
    3.7440    3.3641    2.9723 N   0  0  0  0  0
    3.8579    4.6801    3.1652 C   0  0  0  0  0
    3.1921    5.6398    2.3890 C   0  0  0  0  0
    3.3321    7.0262    2.7361 C   0  0  0  0  0
    4.1632    7.4104    3.7926 C   0  0  0  0  0
    4.8404    6.4434    4.5232 C   0  0  0  0  0
    4.6742    5.0967    4.2078 C   0  0  0  0  0
    2.5772    7.9179    2.0099 O   0  0  0  0  0
    2.6486    9.2970    2.3500 C   0  0  0  0  0
    2.4105    5.0943    1.3377 C   0  0  0  0  0
    2.2940    3.7670    1.1369 N   0  0  0  0  0
    1.8079    5.9502    0.3978 N   0  0  0  0  0
    0.7040    5.3905   -0.3632 C   0  0  0  0  0
   -0.2185    6.5079   -0.8051 C   0  0  0  0  0
   -0.2545    6.9573   -2.1284 C   0  0  0  0  0
   -1.1490    7.9688   -2.5205 C   0  0  0  0  0
   -2.0003    8.6000   -1.5981 C   0  0  0  0  0
   -1.9132    8.1611   -0.2605 C   0  0  0  0  0
   -1.0571    7.1256    0.1276 C   0  0  0  0  0
   -3.0114    9.6297   -1.9839 C   0  0  0  0  0
   -4.2982    9.5325   -1.3894 C   0  0  0  0  0
   -5.3293   10.4369   -1.6559 C   0  0  0  0  0
   -5.1212   11.4670   -2.5550 C   0  0  0  0  0
   -3.8831   11.5832   -3.1809 C   0  0  0  0  0
   -2.8191   10.6877   -2.9076 C   0  0  0  0  0
   -1.5696   10.9517   -3.6122 C   0  0  0  0  0
   -1.5124   11.3282   -4.9058 N   0  0  0  0  0
   -0.1923   11.5011   -5.0457 N   0  0  0  0  0
    0.5476   11.2745   -3.9568 N   0  0  0  0  0
   -0.3294   10.9292   -3.0220 N   0  0  0  0  0
    3.6980   -0.1865    0.7617 H   0  0  0  0  0
    4.8489    1.0529    1.2911 H   0  0  0  0  0
    3.8135    1.3502   -0.1148 H   0  0  0  0  0
    2.8168    0.9777    2.7666 H   0  0  0  0  0
    1.7852    1.2698    1.3697 H   0  0  0  0  0
    4.2967    8.4485    4.0759 H   0  0  0  0  0
    5.4870    6.7319    5.3482 H   0  0  0  0  0
    5.1952    4.3457    4.7986 H   0  0  0  0  0
    1.9783    9.8404    1.6771 H   0  0  0  0  0
    3.6601    9.6880    2.2019 H   0  0  0  0  0
    2.3005    9.4682    3.3739 H   0  0  0  0  0
    1.5792    6.8375    0.8445 H   0  0  0  0  0
    0.1034    4.6857    0.2280 H   0  0  0  0  0
    1.0878    4.8438   -1.2326 H   0  0  0  0  0
    0.4066    6.5177   -2.8726 H   0  0  0  0  0
   -1.1671    8.2459   -3.5719 H   0  0  0  0  0
   -2.5326    8.6171    0.5097 H   0  0  0  0  0
   -1.0502    6.8017    1.1665 H   0  0  0  0  0
   -4.5202    8.7181   -0.7003 H   0  0  0  0  0
   -6.2916   10.3247   -1.1632 H   0  0  0  0  0
   -5.9150   12.1755   -2.7752 H   0  0  0  0  0
   -3.7383   12.3971   -3.8912 H   0  0  0  0  0
    0.2230   11.7963   -5.9254 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 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  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
M  END

>  <Chemical Name>
CHEMBL50174

>  <PubChem CID>
44294618

>  <Formula>
C25H23N7O

>  <Molecular Weight>
437.507000

>  <IUPAC Name>
2-ethyl-5-methoxy-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-amine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC2=C(C(=CC=C2)OC)C(=N1)NCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(C(=CC=C2)OC)C(=N1)NCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H23N7O/c1-3-22-27-20-9-6-10-21(33-2)23(20)25(28-22)26-15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)24-29-31-32-30-24/h4-14H,3,15H2,1-2H3,(H,26,27,28)(H,29,30,31,32)

>  <InChI Key>
AJCLPNCBWWPLCB-UHFFFAOYSA-N

