
 CHEMBL56434

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.4168   -0.7926   -0.9730 C   0  0  0  0  0
    2.0919   -0.0222    0.3094 C   0  0  0  0  0
    2.5938   -0.7907    1.5360 C   0  0  0  0  0
    2.6283    1.3961    0.2111 C   0  0  0  0  0
    3.9572    1.7145    0.5186 C   0  0  0  0  0
    4.4300    3.0233    0.3471 C   0  0  0  0  0
    3.6024    4.0353   -0.1279 C   0  0  0  0  0
    2.2767    3.7240   -0.4286 C   0  0  0  0  0
    1.7943    2.4200   -0.2660 C   0  0  0  0  0
    4.0588    5.3407   -0.3453 N   0  0  0  0  0
    5.3131    5.5940   -0.1379 C   0  0  0  0  0
    5.8268    6.9629   -0.4129 C   0  0  0  0  0
    7.1242    7.2402   -0.2333 C   0  0  0  0  0
    8.0494    6.2294    0.2390 C   0  0  0  0  0
    7.5798    4.9952    0.4836 C   0  0  0  0  0
    6.2366    4.6595    0.3221 N   0  0  0  0  0
    5.8369    3.3567    0.6275 C   0  0  0  0  0
    6.5782    2.4966    1.1042 O   0  0  0  0  0
    9.5100    6.5589    0.3439 C   0  0  0  0  0
    9.9902    7.4806   -0.3098 O   0  0  0  0  0
   10.2499    5.7899    1.2117 N   0  0  0  0  0
   11.6804    5.9656    1.3637 C   0  0  0  0  0
   12.4853    5.0134    0.4760 C   0  0  0  0  0
   12.3669    5.3302   -1.0179 C   0  0  0  0  0
   13.2899    4.4408   -1.8486 C   0  0  0  0  0
   13.1767    4.7047   -3.2686 N   0  0  0  0  0
   13.9062    5.6111   -3.9846 C   0  0  0  0  0
   13.4616    5.4765   -5.2796 C   0  0  0  0  0
   12.4929    4.5098   -5.3647 N   0  0  0  0  0
   12.3416    4.0641   -4.1369 C   0  0  0  0  0
    1.9967   -0.2898   -1.8515 H   0  0  0  0  0
    1.9988   -1.8041   -0.9359 H   0  0  0  0  0
    3.4984   -0.8794   -1.1273 H   0  0  0  0  0
    0.9992    0.0338    0.4041 H   0  0  0  0  0
    3.6672   -1.0016    1.4809 H   0  0  0  0  0
    2.0788   -1.7542    1.6192 H   0  0  0  0  0
    2.4056   -0.2288    2.4573 H   0  0  0  0  0
    4.6452    0.9485    0.8688 H   0  0  0  0  0
    1.6182    4.4998   -0.8118 H   0  0  0  0  0
    0.7606    2.2070   -0.5329 H   0  0  0  0  0
    5.1190    7.6973   -0.7775 H   0  0  0  0  0
    7.5150    8.2302   -0.4550 H   0  0  0  0  0
    8.2252    4.1788    0.7914 H   0  0  0  0  0
    9.7982    5.1141    1.8118 H   0  0  0  0  0
   11.9083    5.7584    2.4149 H   0  0  0  0  0
   11.9541    7.0063    1.1614 H   0  0  0  0  0
   12.1646    3.9798    0.6558 H   0  0  0  0  0
   13.5394    5.0788    0.7717 H   0  0  0  0  0
   12.6147    6.3842   -1.1944 H   0  0  0  0  0
   11.3326    5.1859   -1.3513 H   0  0  0  0  0
   13.0580    3.3810   -1.6909 H   0  0  0  0  0
   14.3385    4.5958   -1.5689 H   0  0  0  0  0
   14.6479    6.2566   -3.5361 H   0  0  0  0  0
   13.7881    6.0229   -6.1548 H   0  0  0  0  0
   11.6498    3.2900   -3.8308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56434

>  <PubChem CID>
145955

>  <Formula>
C23H25N5O2

>  <Molecular Weight>
403.486000

>  <IUPAC Name>
N-(4-imidazol-1-ylbutyl)-11-oxo-2-propan-2-ylpyrido[2,1-b]quinazoline-8-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NCCCCN4C=CN=C4

>  <Isomeric SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NCCCCN4C=CN=C4

>  <InChI Std. ID>
InChI=1S/C23H25N5O2/c1-16(2)17-5-7-20-19(13-17)23(30)28-14-18(6-8-21(28)26-20)22(29)25-9-3-4-11-27-12-10-24-15-27/h5-8,10,12-16H,3-4,9,11H2,1-2H3,(H,25,29)

>  <InChI Key>
DBIWUPNGRCQSCK-UHFFFAOYSA-N

