
 CHEMBL2431109

 61 65  0  0  0  0  0  0  0  0999 V2000
    6.4873    0.8840   -4.3422 C   0  0  0  0  0
    6.2475    0.4668   -3.0062 O   0  0  0  0  0
    5.7860    1.4009   -2.1176 C   0  0  0  0  0
    5.6826    2.7701   -2.3906 C   0  0  0  0  0
    5.2593    3.6655   -1.4012 C   0  0  0  0  0
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    5.4227    0.9396   -0.8412 C   0  0  0  0  0
    5.5290   -0.4877   -0.4503 C   0  0  0  0  0
    6.1657   -0.7424    0.5728 O   0  0  0  0  0
    4.8741   -1.4778   -1.1983 N   0  0  0  0  0
    3.6812   -1.1707   -2.0142 C   0  0  0  0  0
    3.2371   -2.3372   -2.9213 C   0  0  0  0  0
    3.1300   -3.5416   -2.0833 N   0  0  0  0  0
    4.4418   -3.9506   -1.5703 C   0  0  0  0  0
    4.9362   -2.8367   -0.6261 C   0  0  0  0  0
    2.2873   -4.5484   -2.5611 C   0  0  0  0  0
    2.8250   -5.6598   -3.0904 N   0  0  0  0  0
    1.9901   -6.6430   -3.4847 C   0  0  0  0  0
    0.6480   -6.5552   -3.3875 N   0  0  0  0  0
    0.1171   -5.4653   -2.8293 C   0  0  0  0  0
   -1.2597   -5.3917   -2.6570 C   0  0  0  0  0
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   -1.0892   -3.2460   -1.5473 C   0  0  0  0  0
    0.2867   -3.3027   -1.7358 C   0  0  0  0  0
    0.9021   -4.4055   -2.3793 C   0  0  0  0  0
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   -0.9596   -1.4182   -0.0374 C   0  0  0  0  0
   -3.2267   -4.2108   -1.8200 O   0  0  0  0  0
   -3.8914   -5.4431   -1.5660 C   0  0  0  0  0
    2.6034   -7.9244   -4.0141 C   0  0  0  0  0
    1.7707   -9.1786   -4.1834 C   0  0  0  0  0
    2.2524   -8.4334   -5.3935 C   0  0  0  0  0
    7.2801    1.6367   -4.3872 H   0  0  0  0  0
    5.5657    1.2463   -4.8098 H   0  0  0  0  0
    6.8266    0.0099   -4.9059 H   0  0  0  0  0
    5.9451    3.1812   -3.3600 H   0  0  0  0  0
    5.2022    4.7291   -1.6228 H   0  0  0  0  0
    4.6362    3.9070    0.6480 H   0  0  0  0  0
    4.7879    1.4844    1.1556 H   0  0  0  0  0
    3.8378   -0.2827   -2.6278 H   0  0  0  0  0
    2.8776   -0.9299   -1.3066 H   0  0  0  0  0
    2.2885   -2.0738   -3.4035 H   0  0  0  0  0
    3.9746   -2.4950   -3.7195 H   0  0  0  0  0
    4.3778   -4.8869   -1.0032 H   0  0  0  0  0
    5.1532   -4.0956   -2.3934 H   0  0  0  0  0
    4.3088   -2.8239    0.2752 H   0  0  0  0  0
    5.9629   -3.0508   -0.3092 H   0  0  0  0  0
   -1.8565   -6.2165   -3.0370 H   0  0  0  0  0
    0.9205   -2.5009   -1.3736 H   0  0  0  0  0
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   -4.8628   -5.2115   -1.1190 H   0  0  0  0  0
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    3.6293   -8.0889   -3.6939 H   0  0  0  0  0
    0.7108   -9.1402   -3.9554 H   0  0  0  0  0
    2.2350  -10.1286   -3.9463 H   0  0  0  0  0
    3.0428   -8.8826   -5.9831 H   0  0  0  0  0
    1.5181   -7.8876   -5.9754 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431109

>  <PubChem CID>
56593279

>  <Formula>
C25H28N4O4

>  <Molecular Weight>
448.523000

>  <IUPAC Name>
[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1C(=O)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5

>  <Isomeric SMILES>
COC1=CC=CC=C1C(=O)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5

>  <InChI Std. ID>
InChI=1S/C25H28N4O4/c1-31-20-7-5-4-6-17(20)25(30)29-12-10-28(11-13-29)24-18-14-21(32-2)22(33-3)15-19(18)26-23(27-24)16-8-9-16/h4-7,14-16H,8-13H2,1-3H3

>  <InChI Key>
FVWBKCQCHMXHOJ-UHFFFAOYSA-N

