
 CHEMBL2431115

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.2847   -0.4479   -1.0438 C   0  0  0  0  0
    2.1982    0.2895    0.2833 C   0  0  0  0  0
    2.8570    1.6384    0.2008 C   0  0  0  0  0
    4.1719    1.7004    0.4673 N   0  0  0  0  0
    4.7703    2.8875    0.3406 C   0  0  0  0  0
    6.1399    2.9703    0.5621 C   0  0  0  0  0
    6.8412    4.1743    0.4267 C   0  0  0  0  0
    6.1540    5.3362    0.0566 C   0  0  0  0  0
    4.7837    5.2622   -0.1855 C   0  0  0  0  0
    4.0777    4.0420   -0.0374 C   0  0  0  0  0
    2.7035    3.8738   -0.2956 C   0  0  0  0  0
    2.0995    2.6776   -0.1849 N   0  0  0  0  0
    1.9535    4.9745   -0.7578 N   0  0  0  0  0
    1.4066    5.8047    0.3427 C   0  0  0  0  0
    0.8003    7.1113   -0.2389 C   0  0  0  0  0
   -0.1821    6.8337   -1.3239 N   0  0  0  0  0
    0.3231    5.8837   -2.3464 C   0  0  0  0  0
    0.8707    4.5969   -1.6928 C   0  0  0  0  0
   -0.7715    8.0291   -1.8081 C   0  0  0  0  0
   -0.3864    8.6091   -3.0322 C   0  0  0  0  0
   -0.9682    9.7897   -3.5027 C   0  0  0  0  0
   -1.9498   10.4255   -2.7553 C   0  0  0  0  0
   -2.3519    9.8816   -1.5364 C   0  0  0  0  0
   -1.7826    8.6885   -1.0644 C   0  0  0  0  0
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   -3.5132    8.2995    0.5008 C   0  0  0  0  0
    6.8943    6.4816   -0.0798 O   0  0  0  0  0
    6.1971    7.7055    0.1192 C   0  0  0  0  0
    8.2000    4.2858    0.5849 O   0  0  0  0  0
    8.7918    3.4055    1.5315 C   0  0  0  0  0
    1.8108   -1.4314   -0.9633 H   0  0  0  0  0
    3.3264   -0.5970   -1.3483 H   0  0  0  0  0
    1.7795    0.1088   -1.8403 H   0  0  0  0  0
    2.6812   -0.3038    1.0683 H   0  0  0  0  0
    1.1484    0.4127    0.5723 H   0  0  0  0  0
    6.6589    2.0500    0.8129 H   0  0  0  0  0
    4.2368    6.1349   -0.5287 H   0  0  0  0  0
    2.1897    6.0757    1.0610 H   0  0  0  0  0
    0.6318    5.2488    0.8876 H   0  0  0  0  0
    0.3354    7.6646    0.5848 H   0  0  0  0  0
    1.6159    7.7289   -0.6384 H   0  0  0  0  0
   -0.4851    5.6157   -3.0371 H   0  0  0  0  0
    1.1426    6.3334   -2.9204 H   0  0  0  0  0
    0.0609    4.0704   -1.1705 H   0  0  0  0  0
    1.2567    3.9437   -2.4849 H   0  0  0  0  0
    0.3954    8.1671   -3.6413 H   0  0  0  0  0
   -0.6422   10.2123   -4.4495 H   0  0  0  0  0
   -2.3967   11.3482   -3.1158 H   0  0  0  0  0
   -3.1038   10.4140   -0.9640 H   0  0  0  0  0
   -4.1879    8.0775   -0.3342 H   0  0  0  0  0
   -3.6871    9.3084    0.8887 H   0  0  0  0  0
   -3.7376    7.5949    1.3077 H   0  0  0  0  0
    6.9409    8.5034    0.2036 H   0  0  0  0  0
    5.6172    7.6900    1.0486 H   0  0  0  0  0
    5.5586    7.9371   -0.7390 H   0  0  0  0  0
    8.8215    2.3784    1.1559 H   0  0  0  0  0
    8.2779    3.4591    2.4976 H   0  0  0  0  0
    9.8264    3.7290    1.6833 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
  2 34  1  0  0  0
  2 35  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
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 15 16  1  0  0  0
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 16 19  1  0  0  0
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 19 20  2  0  0  0
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 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431115

>  <PubChem CID>
56593293

>  <Formula>
C23H28N4O3

>  <Molecular Weight>
408.502000

>  <IUPAC Name>
2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <Isomeric SMILES>
CCC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C23H28N4O3/c1-5-22-24-17-15-21(30-4)20(29-3)14-16(17)23(25-22)27-12-10-26(11-13-27)18-8-6-7-9-19(18)28-2/h6-9,14-15H,5,10-13H2,1-4H3

>  <InChI Key>
PDEAKHQWPNWDTL-UHFFFAOYSA-N

