
 CHEMBL2431134

 58 62  0  0  0  0  0  0  0  0999 V2000
    4.1191    1.6628    5.1016 C   0  0  0  0  0
    5.1413    1.5117    4.1182 O   0  0  0  0  0
    5.0304    2.3384    3.0336 C   0  0  0  0  0
    6.1713    2.9084    2.4638 C   0  0  0  0  0
    6.0228    3.7783    1.3701 C   0  0  0  0  0
    4.7917    4.0665    0.7949 C   0  0  0  0  0
    3.6617    3.4307    1.3063 C   0  0  0  0  0
    3.7903    2.5851    2.4368 C   0  0  0  0  0
    2.4521    3.7060    0.6412 C   0  0  0  0  0
    2.3839    4.6027   -0.3567 N   0  0  0  0  0
    3.5241    5.1978   -0.7441 C   0  0  0  0  0
    4.7332    4.9345   -0.2198 N   0  0  0  0  0
    3.4346    6.2273   -1.8014 C   0  0  0  0  0
    4.5793    6.8890   -2.2871 C   0  0  0  0  0
    4.4912    7.8791   -3.2721 C   0  0  0  0  0
    3.2519    8.2324   -3.7968 C   0  0  0  0  0
    2.1026    7.5951   -3.3406 C   0  0  0  0  0
    2.1950    6.6051   -2.3568 C   0  0  0  0  0
    1.2704    3.0144    1.0188 N   0  0  0  0  0
    1.2664    1.6508    0.4289 C   0  0  0  0  0
    0.0414    0.8506    0.9307 C   0  0  0  0  0
   -1.2331    1.5652    0.6493 N   0  0  0  0  0
   -1.2137    2.9748    1.1233 C   0  0  0  0  0
    0.0361    3.7351    0.6237 C   0  0  0  0  0
   -2.4050    0.8147    0.8627 C   0  0  0  0  0
   -3.5405    1.3306    1.5114 C   0  0  0  0  0
   -4.7063    0.5723    1.6872 C   0  0  0  0  0
   -4.7722   -0.7301    1.2102 C   0  0  0  0  0
   -3.6769   -1.2659    0.5468 C   0  0  0  0  0
   -2.5190   -0.4980    0.3681 C   0  0  0  0  0
    7.4786    2.7674    2.8485 O   0  0  0  0  0
    7.7989    1.7902    3.8279 C   0  0  0  0  0
    4.4798    1.2066    6.0284 H   0  0  0  0  0
    3.2108    1.1301    4.8030 H   0  0  0  0  0
    3.9056    2.7177    5.3074 H   0  0  0  0  0
    6.9115    4.2491    0.9519 H   0  0  0  0  0
    2.8916    2.1227    2.8351 H   0  0  0  0  0
    5.5618    6.6360   -1.8911 H   0  0  0  0  0
    5.3928    8.3737   -3.6239 H   0  0  0  0  0
    3.1820    9.0037   -4.5592 H   0  0  0  0  0
    1.1311    7.8666   -3.7453 H   0  0  0  0  0
    1.2789    6.1254   -2.0159 H   0  0  0  0  0
    2.1692    1.0923    0.7019 H   0  0  0  0  0
    1.2357    1.7135   -0.6678 H   0  0  0  0  0
    0.0851   -0.1266    0.4411 H   0  0  0  0  0
    0.1304    0.6879    2.0129 H   0  0  0  0  0
   -2.0895    3.5165    0.7472 H   0  0  0  0  0
   -1.2304    2.9931    2.2208 H   0  0  0  0  0
   -0.0292    3.8332   -0.4687 H   0  0  0  0  0
    0.0294    4.7407    1.0624 H   0  0  0  0  0
   -3.5523    2.3393    1.9112 H   0  0  0  0  0
   -5.5617    1.0088    2.1959 H   0  0  0  0  0
   -5.6755   -1.3184    1.3431 H   0  0  0  0  0
   -3.7207   -2.2770    0.1509 H   0  0  0  0  0
   -1.7121   -0.9461   -0.2036 H   0  0  0  0  0
    7.4290    2.0891    4.8135 H   0  0  0  0  0
    8.8900    1.7358    3.8956 H   0  0  0  0  0
    7.4440    0.7956    3.5392 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 36  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 37  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431134

>  <PubChem CID>
1951822

>  <Formula>
C26H26N4O2

>  <Molecular Weight>
426.520000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C26H26N4O2/c1-31-23-17-21-22(18-24(23)32-2)27-25(19-9-5-3-6-10-19)28-26(21)30-15-13-29(14-16-30)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3

>  <InChI Key>
OPQWCRILQBQTND-UHFFFAOYSA-N

