
 CHEMBL295959

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.1337    1.1008   -3.9475 C   0  0  0  0  0
    3.2581    0.7746   -2.9763 C   0  0  0  0  0
    3.7687    2.0339   -2.2813 C   0  0  0  0  0
    4.9565    1.7389   -1.3620 C   0  0  0  0  0
    5.4279    3.0402   -0.7319 C   0  0  0  0  0
    6.3332    3.6871   -1.3966 N   0  0  0  0  0
    6.7714    4.9200   -0.9107 C   0  0  0  0  0
    6.1712    5.5448    0.1698 C   0  0  0  0  0
    6.5911    6.8119    0.6052 C   0  0  0  0  0
    7.6542    7.4812   -0.0289 C   0  0  0  0  0
    8.2454    6.8355   -1.1319 C   0  0  0  0  0
    7.8152    5.5724   -1.5593 C   0  0  0  0  0
    8.1051    8.8847    0.4114 C   0  0  0  0  0
    7.7970    9.1594    1.8986 C   0  0  0  0  0
    9.6199    9.0910    0.1975 C   0  0  0  0  0
    7.3438    9.7624   -0.4407 O   0  0  0  0  0
    7.5358   11.1566   -0.2742 C   0  0  0  0  0
    5.0699    4.8322    0.8374 C   0  0  0  0  0
    4.4064    5.4209    1.6903 O   0  0  0  0  0
    4.8205    3.5257    0.4095 N   0  0  0  0  0
    3.8909    2.7509    1.2351 C   0  0  0  0  0
    4.5778    2.1296    2.4355 C   0  0  0  0  0
    4.6804    2.8439    3.6376 C   0  0  0  0  0
    5.3970    2.3252    4.7208 C   0  0  0  0  0
    6.0305    1.0766    4.6375 C   0  0  0  0  0
    5.8923    0.3489    3.4473 C   0  0  0  0  0
    5.1870    0.8715    2.3568 C   0  0  0  0  0
    6.7829    0.5355    5.7845 C   0  0  0  0  0
    6.0303    0.1919    6.9346 C   0  0  0  0  0
    6.6214   -0.3587    8.0734 C   0  0  0  0  0
    7.9882   -0.5901    8.0928 C   0  0  0  0  0
    8.7571   -0.2637    6.9762 C   0  0  0  0  0
    8.1786    0.3070    5.8191 C   0  0  0  0  0
    9.1385    0.6561    4.6821 C   0  0  0  0  0
    8.8387    1.3525    3.5592 N   0  0  0  0  0
    9.9857    1.3923    2.8434 N   0  0  0  0  0
   10.9575    0.7571    3.5252 N   0  0  0  0  0
   10.4542    0.2995    4.6932 N   0  0  0  0  0
    1.7687    0.1878   -4.4278 H   0  0  0  0  0
    2.4801    1.7815   -4.7322 H   0  0  0  0  0
    1.2925    1.5741   -3.4308 H   0  0  0  0  0
    4.0753    0.2906   -3.5234 H   0  0  0  0  0
    2.8960    0.0591   -2.2293 H   0  0  0  0  0
    2.9542    2.4946   -1.7089 H   0  0  0  0  0
    4.0692    2.7724   -3.0360 H   0  0  0  0  0
    5.7828    1.3182   -1.9487 H   0  0  0  0  0
    4.6970    0.9898   -0.6150 H   0  0  0  0  0
    6.0655    7.2604    1.4434 H   0  0  0  0  0
    9.0481    7.3065   -1.6924 H   0  0  0  0  0
    8.2949    5.0952   -2.4096 H   0  0  0  0  0
    6.7212    9.2656    2.0768 H   0  0  0  0  0
    8.2468   10.1014    2.2333 H   0  0  0  0  0
    8.1889    8.3659    2.5447 H   0  0  0  0  0
    9.8759    9.1607   -0.8654 H   0  0  0  0  0
   10.2044    8.2829    0.6513 H   0  0  0  0  0
    9.9619   10.0317    0.6445 H   0  0  0  0  0
    6.8871   11.6704   -0.9898 H   0  0  0  0  0
    8.5663   11.4467   -0.4925 H   0  0  0  0  0
    7.2478   11.4839    0.7277 H   0  0  0  0  0
    3.3930    1.9697    0.6551 H   0  0  0  0  0
    3.0805    3.4040    1.5841 H   0  0  0  0  0
    4.2377    3.8336    3.7299 H   0  0  0  0  0
    5.4922    2.9216    5.6252 H   0  0  0  0  0
    6.3935   -0.6117    3.3416 H   0  0  0  0  0
    5.1633    0.2900    1.4411 H   0  0  0  0  0
    4.9527    0.3498    6.9342 H   0  0  0  0  0
    6.0120   -0.6085    8.9366 H   0  0  0  0  0
    8.4650   -1.0182    8.9694 H   0  0  0  0  0
    9.8313   -0.4428    7.0134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 20  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 18  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 50  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 34 38  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
M  CHG  1  38  -1
M  END

>  <Chemical Name>
CHEMBL295959

>  <PubChem CID>
91934759

>  <Formula>
C30H31N6O2-

>  <Molecular Weight>
507.618000

>  <IUPAC Name>
2-butyl-6-(2-methoxypropan-2-yl)-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C(C)(C)OC)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C(C)(C)OC)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5

>  <InChI Std. ID>
InChI=1S/C30H31N6O2/c1-5-6-11-27-31-26-17-16-22(30(2,3)38-4)18-25(26)29(37)36(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)28-32-34-35-33-28/h7-10,12-18H,5-6,11,19H2,1-4H3/q-1

>  <InChI Key>
DWCONVOGGWOTIO-UHFFFAOYSA-N

