
 CHEMBL56418

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.4519   -0.5178   -1.0408 C   0  0  0  0  0
    1.7495   -0.5963   -0.4637 O   0  0  0  0  0
    2.4328    0.5783   -0.3095 C   0  0  0  0  0
    3.7345    0.4364    0.1853 C   0  0  0  0  0
    4.5584    1.5472    0.3858 C   0  0  0  0  0
    4.0599    2.8117    0.0909 C   0  0  0  0  0
    2.7576    2.9732   -0.3962 C   0  0  0  0  0
    1.9448    1.8536   -0.5966 C   0  0  0  0  0
    4.9457    3.9736    0.2975 C   0  0  0  0  0
    4.5187    5.0982    0.0408 O   0  0  0  0  0
    6.2305    3.6959    0.7735 N   0  0  0  0  0
    7.1164    4.7551    0.9787 C   0  0  0  0  0
    8.3703    4.5669    1.4258 C   0  0  0  0  0
    8.8080    3.2246    1.7448 C   0  0  0  0  0
    7.9927    2.1788    1.5620 C   0  0  0  0  0
    6.6143    2.3851    1.0396 C   0  0  0  0  0
    5.8556    1.3477    0.8713 N   0  0  0  0  0
    9.2203    5.7822    1.6428 C   0  0  0  0  0
    8.7266    6.8845    1.8532 O   0  0  0  0  0
   10.5777    5.5638    1.5584 N   0  0  0  0  0
   11.5164    6.6665    1.6325 C   0  0  0  0  0
   12.8874    6.2230    2.1375 C   0  0  0  0  0
   12.8924    5.6188    3.5489 C   0  0  0  0  0
   12.3387    6.5228    4.6580 C   0  0  0  0  0
   13.0778    7.8205    4.8389 C   0  0  0  0  0
   14.4275    7.8524    5.1792 C   0  0  0  0  0
   15.1405    8.9864    5.3656 N   0  0  0  0  0
   14.4746   10.1511    5.2196 C   0  0  0  0  0
   13.1316   10.2330    4.8939 C   0  0  0  0  0
   12.4255    9.0487    4.7025 C   0  0  0  0  0
    0.0641   -1.5371   -1.1314 H   0  0  0  0  0
    0.4913   -0.0863   -2.0467 H   0  0  0  0  0
   -0.2322    0.0432   -0.3957 H   0  0  0  0  0
    4.1161   -0.5561    0.4136 H   0  0  0  0  0
    2.3754    3.9665   -0.6225 H   0  0  0  0  0
    0.9404    2.0123   -0.9761 H   0  0  0  0  0
    6.7366    5.7510    0.7547 H   0  0  0  0  0
    9.7945    3.0697    2.1677 H   0  0  0  0  0
    8.2819    1.1625    1.8007 H   0  0  0  0  0
   10.9023    4.7030    1.1399 H   0  0  0  0  0
   11.1058    7.4668    2.2557 H   0  0  0  0  0
   11.6126    7.0675    0.6172 H   0  0  0  0  0
   13.5712    7.0792    2.1019 H   0  0  0  0  0
   13.2968    5.4737    1.4480 H   0  0  0  0  0
   13.9219    5.3265    3.7913 H   0  0  0  0  0
   12.3113    4.6880    3.5429 H   0  0  0  0  0
   12.3802    5.9780    5.6104 H   0  0  0  0  0
   11.2740    6.7143    4.4785 H   0  0  0  0  0
   14.9966    6.9375    5.3210 H   0  0  0  0  0
   15.0671   11.0471    5.3795 H   0  0  0  0  0
   12.6440   11.1963    4.7947 H   0  0  0  0  0
   11.3679    9.0917    4.4512 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  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56418

>  <PubChem CID>
13557494

>  <Formula>
C23H22N4O3

>  <Molecular Weight>
402.454000

>  <IUPAC Name>
3-methoxy-11-oxo-N-(4-pyridin-3-ylbutyl)pyrido[2,1-b]quinazoline-8-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(=O)N3C=C(C=CC3=N2)C(=O)NCCCCC4=CN=CC=C4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(=O)N3C=C(C=CC3=N2)C(=O)NCCCCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H22N4O3/c1-30-18-8-9-19-20(13-18)26-21-10-7-17(15-27(21)23(19)29)22(28)25-12-3-2-5-16-6-4-11-24-14-16/h4,6-11,13-15H,2-3,5,12H2,1H3,(H,25,28)

>  <InChI Key>
DGYJMRJVVGLCDV-UHFFFAOYSA-N

