
 CHEMBL57825

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.4528   -1.9494   -2.0722 C   0  0  0  0  0
   -0.0913   -1.2182   -0.8430 C   0  0  0  0  0
    0.2617   -1.9715    0.4419 C   0  0  0  0  0
    0.3824    0.2233   -0.7789 C   0  0  0  0  0
    1.7451    0.5543   -0.7205 C   0  0  0  0  0
    2.1462    1.8958   -0.6306 C   0  0  0  0  0
    1.2083    2.9226   -0.5925 C   0  0  0  0  0
   -0.1465    2.5970   -0.6620 C   0  0  0  0  0
   -0.5577    1.2637   -0.7545 C   0  0  0  0  0
    1.5690    4.2688   -0.4811 N   0  0  0  0  0
    2.8306    4.5626   -0.4379 C   0  0  0  0  0
    3.2188    5.9953   -0.3320 C   0  0  0  0  0
    4.5111    6.3427   -0.3136 C   0  0  0  0  0
    5.5451    5.3335   -0.3853 C   0  0  0  0  0
    5.1958    4.0395   -0.4782 C   0  0  0  0  0
    3.8614    3.6291   -0.4910 N   0  0  0  0  0
    3.5756    2.2624   -0.5718 C   0  0  0  0  0
    4.4222    1.3696   -0.5903 O   0  0  0  0  0
    7.0002    5.6726   -0.4657 C   0  0  0  0  0
    7.7830    4.9948   -1.1209 O   0  0  0  0  0
    7.3705    6.7826    0.2589 N   0  0  0  0  0
    8.7423    7.2744    0.2712 C   0  0  0  0  0
    8.7730    8.7343    0.7190 C   0  0  0  0  0
    9.6803    6.3838    1.1056 C   0  0  0  0  0
    9.2720    6.2212    2.5730 C   0  0  0  0  0
   10.2412    5.2865    3.3030 C   0  0  0  0  0
    9.8526    5.0934    4.7415 C   0  0  0  0  0
   10.2918    5.9687    5.7303 C   0  0  0  0  0
    9.9684    5.8610    7.0384 N   0  0  0  0  0
    9.1683    4.8290    7.3806 C   0  0  0  0  0
    8.6715    3.9062    6.4754 C   0  0  0  0  0
    9.0176    4.0452    5.1348 C   0  0  0  0  0
    0.1884   -1.4174   -2.9928 H   0  0  0  0  0
    0.0310   -2.9586   -2.1359 H   0  0  0  0  0
    1.5432   -2.0475   -2.0435 H   0  0  0  0  0
   -1.1861   -1.2213   -0.9291 H   0  0  0  0  0
    1.3450   -2.0624    0.5776 H   0  0  0  0  0
   -0.1585   -2.9828    0.4239 H   0  0  0  0  0
   -0.1422   -1.4566    1.3209 H   0  0  0  0  0
    2.5023   -0.2274   -0.7381 H   0  0  0  0  0
   -0.8893    3.3907   -0.6391 H   0  0  0  0  0
   -1.6233    1.0465   -0.8003 H   0  0  0  0  0
    2.4168    6.7227   -0.2966 H   0  0  0  0  0
    4.7895    7.3904   -0.2803 H   0  0  0  0  0
    5.9451    3.2536   -0.5619 H   0  0  0  0  0
    6.7173    7.1754    0.9234 H   0  0  0  0  0
    9.1009    7.2388   -0.7659 H   0  0  0  0  0
    8.3516    8.8630    1.7213 H   0  0  0  0  0
    8.1794    9.3553    0.0385 H   0  0  0  0  0
    9.7966    9.1227    0.7216 H   0  0  0  0  0
   10.6958    6.7977    1.0583 H   0  0  0  0  0
    9.7337    5.3894    0.6452 H   0  0  0  0  0
    8.2548    5.8160    2.6363 H   0  0  0  0  0
    9.2580    7.1974    3.0711 H   0  0  0  0  0
   11.2620    5.6863    3.2525 H   0  0  0  0  0
   10.2745    4.3109    2.8014 H   0  0  0  0  0
   10.9380    6.8095    5.4920 H   0  0  0  0  0
    8.9280    4.7608    8.4376 H   0  0  0  0  0
    8.0307    3.0968    6.8062 H   0  0  0  0  0
    8.6389    3.3345    4.4044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 40  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 41  1  0  0  0
  9 42  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 43  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL57825

>  <PubChem CID>
13557504

>  <Formula>
C26H28N4O2

>  <Molecular Weight>
428.536000

>  <IUPAC Name>
11-oxo-2-propan-2-yl-N-(5-pyridin-3-ylpentan-2-yl)pyrido[2,1-b]quinazoline-8-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NC(C)CCCC4=CN=CC=C4

>  <Isomeric SMILES>
CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NC(C)CCCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H28N4O2/c1-17(2)20-9-11-23-22(14-20)26(32)30-16-21(10-12-24(30)29-23)25(31)28-18(3)6-4-7-19-8-5-13-27-15-19/h5,8-18H,4,6-7H2,1-3H3,(H,28,31)

>  <InChI Key>
DCNXKPFVMNEKDU-UHFFFAOYSA-N

