
 CHEMBL2431123

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.2632   -1.0224    1.5606 C   0  0  0  0  0
    3.2940    0.0627    1.7317 N   0  0  0  0  0
    2.6258   -0.0759    3.0288 C   0  0  0  0  0
    3.9317    1.3961    1.6319 C   0  0  0  0  0
    4.4562    1.7125    0.2285 C   0  0  0  0  0
    5.0467    3.0952    0.1642 C   0  0  0  0  0
    6.3602    3.2166    0.4223 N   0  0  0  0  0
    6.9128    4.4230    0.2544 C   0  0  0  0  0
    8.2818    4.5767    0.4421 C   0  0  0  0  0
    8.9436    5.7985    0.2478 C   0  0  0  0  0
    8.2172    6.9099   -0.1864 C   0  0  0  0  0
    6.8375    6.7736   -0.3593 C   0  0  0  0  0
    6.1745    5.5361   -0.1375 C   0  0  0  0  0
    4.7978    5.3189   -0.3438 C   0  0  0  0  0
    4.2399    4.1036   -0.1986 N   0  0  0  0  0
    4.0081    6.3713   -0.8212 N   0  0  0  0  0
    3.5379    7.3159    0.2125 C   0  0  0  0  0
    3.0076    8.6025   -0.4778 C   0  0  0  0  0
    1.9855    8.2941   -1.5182 N   0  0  0  0  0
    2.4123    7.2241   -2.4582 C   0  0  0  0  0
    2.8866    5.9653   -1.6966 C   0  0  0  0  0
    1.4427    9.4787   -2.0789 C   0  0  0  0  0
    0.5404   10.1972   -1.2651 C   0  0  0  0  0
   -0.0573   11.3852   -1.6895 C   0  0  0  0  0
    0.2256   11.8840   -2.9529 C   0  0  0  0  0
    1.1103   11.2011   -3.7847 C   0  0  0  0  0
    1.7336   10.0156   -3.3597 C   0  0  0  0  0
    2.6190    9.3439   -4.1643 O   0  0  0  0  0
    3.2996   10.0896   -5.1657 C   0  0  0  0  0
    8.8645    8.0944   -0.4073 O   0  0  0  0  0
    8.3332    8.9171   -1.4425 C   0  0  0  0  0
   10.2963    5.7130    0.4550 O   0  0  0  0  0
   10.9765    6.9057    0.8223 C   0  0  0  0  0
    4.6773   -1.0287    0.5478 H   0  0  0  0  0
    3.7774   -1.9968    1.6892 H   0  0  0  0  0
    5.0902   -0.9554    2.2766 H   0  0  0  0  0
    2.1173   -1.0442    3.0983 H   0  0  0  0  0
    1.8514    0.6900    3.1480 H   0  0  0  0  0
    3.3277    0.0063    3.8663 H   0  0  0  0  0
    4.7390    1.4914    2.3707 H   0  0  0  0  0
    3.1849    2.1603    1.8880 H   0  0  0  0  0
    3.6458    1.6325   -0.5063 H   0  0  0  0  0
    5.2324    1.0007   -0.0732 H   0  0  0  0  0
    8.8633    3.7049    0.7392 H   0  0  0  0  0
    6.2424    7.6176   -0.6846 H   0  0  0  0  0
    4.3424    7.5966    0.9026 H   0  0  0  0  0
    2.7380    6.8572    0.8087 H   0  0  0  0  0
    2.5911    9.2530    0.3002 H   0  0  0  0  0
    3.8515    9.1297   -0.9427 H   0  0  0  0  0
    1.5856    6.9532   -3.1243 H   0  0  0  0  0
    3.2717    7.5479   -3.0530 H   0  0  0  0  0
    2.0623    5.5370   -1.1124 H   0  0  0  0  0
    3.2170    5.2221   -2.4325 H   0  0  0  0  0
    0.2833    9.8062   -0.2831 H   0  0  0  0  0
   -0.7517   11.9069   -1.0368 H   0  0  0  0  0
   -0.2466   12.8015   -3.2959 H   0  0  0  0  0
    1.2896   11.6109   -4.7735 H   0  0  0  0  0
    3.7185   11.0185   -4.7636 H   0  0  0  0  0
    2.6405   10.2862   -6.0166 H   0  0  0  0  0
    4.1320    9.4784   -5.5250 H   0  0  0  0  0
    9.0749    9.6898   -1.6668 H   0  0  0  0  0
    7.4212    9.4250   -1.1126 H   0  0  0  0  0
    8.1566    8.3451   -2.3599 H   0  0  0  0  0
   10.4410    7.4556    1.6035 H   0  0  0  0  0
   11.1736    7.5311   -0.0534 H   0  0  0  0  0
   11.9488    6.6154    1.2326 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  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
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 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 28 29  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431123

>  <PubChem CID>
56593274

>  <Formula>
C25H33N5O3

>  <Molecular Weight>
451.571000

>  <IUPAC Name>
2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]-N,N-dimethylethanamine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C25H33N5O3/c1-28(2)11-10-24-26-19-17-23(33-5)22(32-4)16-18(19)25(27-24)30-14-12-29(13-15-30)20-8-6-7-9-21(20)31-3/h6-9,16-17H,10-15H2,1-5H3

>  <InChI Key>
RRQMTTVLMMRAEF-UHFFFAOYSA-N

