
 CHEMBL24802

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.5106    1.3192   -3.7172 C   0  0  0  0  0
    2.7807    1.0017   -2.9426 C   0  0  0  0  0
    3.3223    2.2404   -2.2326 C   0  0  0  0  0
    4.6329    1.9458   -1.5007 C   0  0  0  0  0
    5.1347    3.2149   -0.8300 C   0  0  0  0  0
    5.9835    3.9194   -1.5132 N   0  0  0  0  0
    6.4461    5.1230   -0.9784 C   0  0  0  0  0
    5.9195    5.6636    0.1872 C   0  0  0  0  0
    6.3799    6.8858    0.6965 C   0  0  0  0  0
    7.3956    7.5860    0.0307 C   0  0  0  0  0
    7.9314    7.0366   -1.1452 C   0  0  0  0  0
    7.4568    5.8181   -1.6433 C   0  0  0  0  0
    7.9171    8.9002    0.5581 C   0  0  0  0  0
    9.2411    8.8460    0.8711 F   0  0  0  0  0
    7.7891    9.9087   -0.3485 F   0  0  0  0  0
    7.2834    9.3290    1.6842 F   0  0  0  0  0
    4.8816    4.8887    0.8820 C   0  0  0  0  0
    4.3012    5.3997    1.8381 O   0  0  0  0  0
    4.6212    3.6087    0.3887 N   0  0  0  0  0
    3.8405    2.7334    1.2708 C   0  0  0  0  0
    4.7331    2.1131    2.3331 C   0  0  0  0  0
    4.9716    2.8006    3.5309 C   0  0  0  0  0
    5.9241    2.3403    4.4422 C   0  0  0  0  0
    6.6584    1.1717    4.1939 C   0  0  0  0  0
    6.3605    0.4447    3.0312 C   0  0  0  0  0
    5.4205    0.9150    2.1054 C   0  0  0  0  0
    7.7210    0.7505    5.1289 C   0  0  0  0  0
    7.3586    0.4861    6.4691 C   0  0  0  0  0
    8.3006    0.1041    7.4250 C   0  0  0  0  0
    9.6329   -0.0339    7.0637 C   0  0  0  0  0
   10.0196    0.2115    5.7462 C   0  0  0  0  0
    9.0844    0.6120    4.7672 C   0  0  0  0  0
    9.5920    0.8871    3.4239 C   0  0  0  0  0
   10.6293    0.2317    2.8654 N   0  0  0  0  0
   10.6960    0.8566    1.6815 N   0  0  0  0  0
    9.8071    1.8315    1.4798 N   0  0  0  0  0
    9.0984    1.8711    2.5993 N   0  0  0  0  0
    1.1317    0.4190   -4.2106 H   0  0  0  0  0
    1.7005    2.0738   -4.4875 H   0  0  0  0  0
    0.7287    1.6978   -3.0516 H   0  0  0  0  0
    3.5338    0.6077   -3.6349 H   0  0  0  0  0
    2.5695    0.2156   -2.2085 H   0  0  0  0  0
    2.5717    2.6186   -1.5280 H   0  0  0  0  0
    3.4877    3.0410   -2.9652 H   0  0  0  0  0
    5.3900    1.6103   -2.2205 H   0  0  0  0  0
    4.5088    1.1325   -0.7854 H   0  0  0  0  0
    5.9503    7.2804    1.6171 H   0  0  0  0  0
    8.7249    7.5570   -1.6803 H   0  0  0  0  0
    7.8785    5.4028   -2.5559 H   0  0  0  0  0
    3.3292    1.9453    0.7133 H   0  0  0  0  0
    3.0457    3.3135    1.7566 H   0  0  0  0  0
    4.4537    3.7351    3.7439 H   0  0  0  0  0
    6.1194    2.9319    5.3342 H   0  0  0  0  0
    6.8964   -0.4769    2.8124 H   0  0  0  0  0
    5.2654    0.3469    1.1933 H   0  0  0  0  0
    6.3171    0.5794    6.7757 H   0  0  0  0  0
    7.9906   -0.0836    8.4490 H   0  0  0  0  0
   10.3745   -0.3278    7.8021 H   0  0  0  0  0
   11.0722    0.1050    5.4830 H   0  0  0  0  0
   11.3836    0.6078    0.9765 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 19  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 17  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 48  1  0  0  0
 12 49  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 37  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 36 37  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL24802

>  <PubChem CID>
44459867

>  <Formula>
C27H23F3N6O

>  <Molecular Weight>
504.517000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H23F3N6O/c1-2-3-8-24-31-23-14-13-19(27(28,29)30)15-22(23)26(37)36(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-32-34-35-33-25/h4-7,9-15H,2-3,8,16H2,1H3,(H,32,33,34,35)

>  <InChI Key>
BLMRTDYMHKHENU-UHFFFAOYSA-N

