
 CHEMBL2431231

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.9934   -0.2659    3.5072 C   0  0  0  0  0
    4.8709   -0.1253    2.3898 O   0  0  0  0  0
    4.8383    1.1187    1.8197 C   0  0  0  0  0
    6.0192    1.8075    1.5382 C   0  0  0  0  0
    5.9351    3.0832    0.9551 C   0  0  0  0  0
    4.7287    3.6832    0.6188 C   0  0  0  0  0
    3.5497    2.9673    0.8396 C   0  0  0  0  0
    3.6170    1.6885    1.4445 C   0  0  0  0  0
    2.3618    3.6126    0.4478 C   0  0  0  0  0
    2.3648    4.8637   -0.0428 N   0  0  0  0  0
    3.5512    5.4681   -0.1919 C   0  0  0  0  0
    4.7367    4.9164    0.1053 N   0  0  0  0  0
    3.5467    6.9392   -0.6828 C   0  0  0  0  0
    4.4856    7.3487   -1.8544 C   0  0  0  0  0
    3.4034    8.3647   -2.2720 C   0  0  0  0  0
    2.3809    7.4360   -1.5894 C   0  0  0  0  0
    1.1201    2.9330    0.5709 N   0  0  0  0  0
    0.8953    2.0773   -0.6226 C   0  0  0  0  0
   -0.4190    1.2702   -0.4745 C   0  0  0  0  0
   -1.5830    2.1559   -0.1952 N   0  0  0  0  0
   -1.3305    3.0913    0.9312 C   0  0  0  0  0
   -0.0145    3.8742    0.7356 C   0  0  0  0  0
   -2.8385    1.5214   -0.2499 C   0  0  0  0  0
   -3.8183    1.6651    0.7473 C   0  0  0  0  0
   -5.0691    1.0395    0.6550 C   0  0  0  0  0
   -5.3783    0.2557   -0.4488 C   0  0  0  0  0
   -4.4408    0.1090   -1.4631 C   0  0  0  0  0
   -3.1953    0.7420   -1.3653 C   0  0  0  0  0
    7.3121    1.4257    1.7778 O   0  0  0  0  0
    7.5563    0.1344    2.3133 C   0  0  0  0  0
    4.0379    0.6046    4.1713 H   0  0  0  0  0
    4.3200   -1.1406    4.0774 H   0  0  0  0  0
    2.9671   -0.4505    3.1760 H   0  0  0  0  0
    6.8557    3.6321    0.7610 H   0  0  0  0  0
    2.6903    1.1466    1.6164 H   0  0  0  0  0
    3.6806    7.6177    0.1753 H   0  0  0  0  0
    4.6581    6.5600   -2.5959 H   0  0  0  0  0
    5.4471    7.7796   -1.5635 H   0  0  0  0  0
    3.5035    9.3430   -1.7872 H   0  0  0  0  0
    3.2729    8.5104   -3.3471 H   0  0  0  0  0
    1.5588    7.9383   -1.0722 H   0  0  0  0  0
    1.9660    6.6743   -2.2602 H   0  0  0  0  0
    1.7187    1.3658   -0.7578 H   0  0  0  0  0
    0.8379    2.6967   -1.5285 H   0  0  0  0  0
   -0.5489    0.7029   -1.4013 H   0  0  0  0  0
   -0.3114    0.5500    0.3471 H   0  0  0  0  0
   -2.1399    3.8277    1.0038 H   0  0  0  0  0
   -1.2772    2.5296    1.8731 H   0  0  0  0  0
   -0.1228    4.5236   -0.1441 H   0  0  0  0  0
    0.1481    4.5080    1.6165 H   0  0  0  0  0
   -3.6347    2.2605    1.6363 H   0  0  0  0  0
   -5.7982    1.1728    1.4492 H   0  0  0  0  0
   -6.3481   -0.2277   -0.5235 H   0  0  0  0  0
   -4.6775   -0.4854   -2.3417 H   0  0  0  0  0
   -2.5142    0.6396   -2.2045 H   0  0  0  0  0
    8.6414    0.0018    2.3729 H   0  0  0  0  0
    7.1710   -0.6523    1.6570 H   0  0  0  0  0
    7.1647    0.0502    3.3318 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431231

>  <PubChem CID>
51035368

>  <Formula>
C24H28N4O2

>  <Molecular Weight>
404.514000

>  <IUPAC Name>
2-cyclobutyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C24H28N4O2/c1-29-21-15-19-20(16-22(21)30-2)25-23(17-7-6-8-17)26-24(19)28-13-11-27(12-14-28)18-9-4-3-5-10-18/h3-5,9-10,15-17H,6-8,11-14H2,1-2H3

>  <InChI Key>
RABPYCTZPIOHBV-UHFFFAOYSA-N

