
 CHEMBL2431128

 57 62  0  0  0  0  0  0  0  0999 V2000
    7.5509    0.1773   -5.9910 C   0  0  0  0  0
    7.6961    0.0053   -4.5849 O   0  0  0  0  0
    7.8319    1.1678   -3.8653 C   0  0  0  0  0
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    7.4597    2.4298   -1.8429 C   0  0  0  0  0
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    6.3861    0.2903   -1.9958 N   0  0  0  0  0
    7.0801   -0.4990   -0.9440 C   0  0  0  0  0
    6.0746   -1.3811   -0.1534 C   0  0  0  0  0
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    4.5502   -1.3741   -2.0595 C   0  0  0  0  0
    5.5726   -0.5669   -2.8890 C   0  0  0  0  0
    4.4124   -3.0945   -0.3759 C   0  0  0  0  0
    3.1400   -2.7097   -0.1675 N   0  0  0  0  0
    2.3302   -3.5583    0.4814 C   0  0  0  0  0
    2.6901   -4.7634    0.9456 N   0  0  0  0  0
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   -0.1627   -4.0733    1.3628 C   0  0  0  0  0
    7.1264   -0.7467   -6.3956 H   0  0  0  0  0
    8.5250    0.3282   -6.4658 H   0  0  0  0  0
    6.8637    0.9951   -6.2335 H   0  0  0  0  0
    9.1606    2.1310   -5.2906 H   0  0  0  0  0
    9.4870    4.1566   -3.9514 H   0  0  0  0  0
    8.4106    4.3606   -1.7236 H   0  0  0  0  0
    6.9892    2.5408   -0.8693 H   0  0  0  0  0
    7.5882    0.1600   -0.2286 H   0  0  0  0  0
    7.8399   -1.1404   -1.4093 H   0  0  0  0  0
    6.6409   -2.0008    0.5512 H   0  0  0  0  0
    5.4087   -0.7327    0.4311 H   0  0  0  0  0
    3.9643   -2.0021   -2.7417 H   0  0  0  0  0
    3.8691   -0.6794   -1.5499 H   0  0  0  0  0
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    6.9306   -4.2495   -0.7254 H   0  0  0  0  0
    8.1429   -8.1307    1.5848 H   0  0  0  0  0
    7.5869   -8.7930    0.0256 H   0  0  0  0  0
    0.8173   -2.1192    1.1476 H   0  0  0  0  0
    0.1406   -3.9802   -1.2675 H   0  0  0  0  0
   -0.2013   -2.2383   -1.1172 H   0  0  0  0  0
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   -0.3371   -3.8943    2.4271 H   0  0  0  0  0
    0.0301   -5.1419    1.2108 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431128

>  <PubChem CID>
53245574

>  <Formula>
C24H26N4O3

>  <Molecular Weight>
418.497000

>  <IUPAC Name>
6-cyclobutyl-8-[4-(2-methoxyphenyl)piperazin-1-yl]-[1,3]dioxolo[4,5-g]quinazoline

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC5=C(C=C43)OCO5)C6CCC6

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC5=C(C=C43)OCO5)C6CCC6

>  <InChI Std. ID>
InChI=1S/C24H26N4O3/c1-29-20-8-3-2-7-19(20)27-9-11-28(12-10-27)24-17-13-21-22(31-15-30-21)14-18(17)25-23(26-24)16-5-4-6-16/h2-3,7-8,13-14,16H,4-6,9-12,15H2,1H3

>  <InChI Key>
PWJIZHGNECXEFM-UHFFFAOYSA-N

