
 CHEMBL25000

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.4143    1.3123   -4.0651 C   0  0  0  0  0
    3.3974    0.9371   -2.9660 C   0  0  0  0  0
    3.9179    2.1775   -2.2480 C   0  0  0  0  0
    5.0023    1.8390   -1.2208 C   0  0  0  0  0
    5.4731    3.1403   -0.5827 C   0  0  0  0  0
    6.4404    3.7396   -1.2014 N   0  0  0  0  0
    6.8595    4.9849   -0.7354 C   0  0  0  0  0
    6.1967    5.6661    0.2703 C   0  0  0  0  0
    6.6118    6.9445    0.6829 C   0  0  0  0  0
    7.7238    7.5793    0.1047 C   0  0  0  0  0
    8.3713    6.8669   -0.9229 C   0  0  0  0  0
    7.9543    5.5930   -1.3314 C   0  0  0  0  0
    8.1373    8.8628    0.4907 N   0  0  0  0  0
    9.3975    9.3780   -0.0470 C   0  0  0  0  0
    7.8148    9.3263    1.8422 C   0  0  0  0  0
    5.0571    4.9850    0.9050 C   0  0  0  0  0
    4.3844    5.5949    1.7373 O   0  0  0  0  0
    4.8149    3.6658    0.5054 N   0  0  0  0  0
    3.9190    2.8915    1.3703 C   0  0  0  0  0
    4.6871    2.3270    2.5545 C   0  0  0  0  0
    4.8758    3.1165    3.6984 C   0  0  0  0  0
    5.7349    2.7033    4.7179 C   0  0  0  0  0
    6.4219    1.4827    4.6382 C   0  0  0  0  0
    6.1664    0.6589    3.5315 C   0  0  0  0  0
    5.3222    1.0815    2.4969 C   0  0  0  0  0
    7.3989    1.1136    5.6841 C   0  0  0  0  0
    6.9372    1.0126    7.0163 C   0  0  0  0  0
    7.7959    0.7013    8.0719 C   0  0  0  0  0
    9.1413    0.4716    7.8224 C   0  0  0  0  0
    9.6237    0.5528    6.5170 C   0  0  0  0  0
    8.7748    0.8787    5.4370 C   0  0  0  0  0
    9.3836    0.9804    4.1111 C   0  0  0  0  0
   10.4291    0.2306    3.7069 N   0  0  0  0  0
   10.6008    0.7109    2.4683 N   0  0  0  0  0
    9.7689    1.6848    2.0927 N   0  0  0  0  0
    8.9890    1.8791    3.1475 N   0  0  0  0  0
    2.0283    0.4133   -4.5546 H   0  0  0  0  0
    2.8988    1.9318   -4.8277 H   0  0  0  0  0
    1.5648    1.8723   -3.6598 H   0  0  0  0  0
    4.2309    0.3793   -3.4072 H   0  0  0  0  0
    2.9029    0.2734   -2.2476 H   0  0  0  0  0
    3.0854    2.6966   -1.7559 H   0  0  0  0  0
    4.3265    2.8815   -2.9848 H   0  0  0  0  0
    5.8553    1.3679   -1.7246 H   0  0  0  0  0
    4.6386    1.1183   -0.4892 H   0  0  0  0  0
    6.0309    7.4292    1.4607 H   0  0  0  0  0
    9.2289    7.2815   -1.4426 H   0  0  0  0  0
    8.4880    5.0775   -2.1261 H   0  0  0  0  0
   10.2366    8.7266    0.2218 H   0  0  0  0  0
    9.6179   10.3766    0.3449 H   0  0  0  0  0
    9.3447    9.4832   -1.1360 H   0  0  0  0  0
    8.3453    8.7310    2.5926 H   0  0  0  0  0
    6.7408    9.3052    2.0468 H   0  0  0  0  0
    8.1152   10.3725    1.9709 H   0  0  0  0  0
    3.4275    2.0830    0.8225 H   0  0  0  0  0
    3.1079    3.5322    1.7358 H   0  0  0  0  0
    4.3979    4.0909    3.7810 H   0  0  0  0  0
    5.8997    3.3711    5.5617 H   0  0  0  0  0
    6.6668   -0.3029    3.4409 H   0  0  0  0  0
    5.2038    0.4360    1.6293 H   0  0  0  0  0
    5.8841    1.1823    7.2378 H   0  0  0  0  0
    7.4105    0.6412    9.0866 H   0  0  0  0  0
    9.8181    0.2338    8.6388 H   0  0  0  0  0
   10.6844    0.3758    6.3415 H   0  0  0  0  0
   11.3237    0.3599    1.8461 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
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 18  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL25000

>  <PubChem CID>
44274671

>  <Formula>
C28H29N7O

>  <Molecular Weight>
479.588000

>  <IUPAC Name>
2-butyl-6-(dimethylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)N(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)N(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C28H29N7O/c1-4-5-10-26-29-25-16-15-21(34(2)3)17-24(25)28(36)35(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27-30-32-33-31-27/h6-9,11-17H,4-5,10,18H2,1-3H3,(H,30,31,32,33)

>  <InChI Key>
DLRKOOXBINYYRU-UHFFFAOYSA-N

