
 CHEMBL2431111

 67 71  0  0  0  0  0  0  0  0999 V2000
    8.4307   -3.3892    2.8599 C   0  0  0  0  0
    8.1381   -1.9029    2.7674 C   0  0  0  0  0
    8.5251   -1.4547    1.4709 O   0  0  0  0  0
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    6.7709    3.1052    2.3327 C   0  0  0  0  0
    6.7379    4.3925    1.9395 N   0  0  0  0  0
    7.3913    4.7213    0.8132 C   0  0  0  0  0
    8.0362    3.8492    0.0224 N   0  0  0  0  0
    7.4480    6.1461    0.4364 C   0  0  0  0  0
    8.4757    6.6397   -0.3922 C   0  0  0  0  0
    8.5501    7.9918   -0.7396 C   0  0  0  0  0
    7.5901    8.8827   -0.2706 C   0  0  0  0  0
    6.5604    8.4234    0.5465 C   0  0  0  0  0
    6.4941    7.0710    0.8994 C   0  0  0  0  0
    6.1033    2.7519    3.5293 N   0  0  0  0  0
    4.8852    1.9273    3.3028 C   0  0  0  0  0
    4.3396    1.4094    4.6615 C   0  0  0  0  0
    4.0582    2.5470    5.5699 N   0  0  0  0  0
    5.2268    3.4365    5.7508 C   0  0  0  0  0
    5.7735    3.9231    4.3868 C   0  0  0  0  0
    3.2358    2.2222    6.6625 C   0  0  0  0  0
    3.6984    1.9672    7.9799 C   0  0  0  0  0
    2.7757    1.6666    9.0069 C   0  0  0  0  0
    1.4148    1.5720    8.7552 C   0  0  0  0  0
    0.9458    1.7928    7.4708 C   0  0  0  0  0
    1.8311    2.1359    6.4316 C   0  0  0  0  0
    1.2225    2.3847    5.0729 C   0  0  0  0  0
    5.1468    1.9726    8.3889 C   0  0  0  0  0
    9.5045   -0.6230   -0.8181 O   0  0  0  0  0
   10.3646   -0.1515   -1.8467 C   0  0  0  0  0
    8.1762   -3.7741    3.8514 H   0  0  0  0  0
    9.4884   -3.5898    2.6609 H   0  0  0  0  0
    7.8539   -3.9401    2.1096 H   0  0  0  0  0
    8.7124   -1.3727    3.5362 H   0  0  0  0  0
    7.0645   -1.7472    2.9235 H   0  0  0  0  0
    9.1575    2.0457   -1.3240 H   0  0  0  0  0
    7.2809    0.4734    2.9544 H   0  0  0  0  0
    9.2423    5.9624   -0.7660 H   0  0  0  0  0
    9.3600    8.3443   -1.3730 H   0  0  0  0  0
    7.6448    9.9340   -0.5409 H   0  0  0  0  0
    5.8074    9.1160    0.9131 H   0  0  0  0  0
    5.6813    6.7353    1.5417 H   0  0  0  0  0
    5.0834    1.0615    2.6635 H   0  0  0  0  0
    4.1160    2.5318    2.8031 H   0  0  0  0  0
    3.4416    0.8144    4.4645 H   0  0  0  0  0
    5.0795    0.7447    5.1257 H   0  0  0  0  0
    4.9541    4.3075    6.3572 H   0  0  0  0  0
    6.0476    2.9027    6.2374 H   0  0  0  0  0
    5.0222    4.5607    3.9020 H   0  0  0  0  0
    6.6734    4.5220    4.5754 H   0  0  0  0  0
    3.1263    1.4870   10.0222 H   0  0  0  0  0
    0.7249    1.3247    9.5573 H   0  0  0  0  0
   -0.1211    1.7124    7.2782 H   0  0  0  0  0
    1.2155    1.4585    4.4903 H   0  0  0  0  0
    1.7630    3.1594    4.5214 H   0  0  0  0  0
    0.1882    2.7340    5.1669 H   0  0  0  0  0
    5.5327    2.9956    8.4186 H   0  0  0  0  0
    5.7407    1.3467    7.7169 H   0  0  0  0  0
    5.2852    1.5557    9.3934 H   0  0  0  0  0
   10.8551   -1.0206   -2.2958 H   0  0  0  0  0
   11.1451    0.5000   -1.4396 H   0  0  0  0  0
    9.8005    0.3525   -2.6379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
  6 41  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431111

>  <PubChem CID>
73356947

>  <Formula>
C29H32N4O2

>  <Molecular Weight>
468.601000

>  <IUPAC Name>
4-[4-(2,6-dimethylphenyl)piperazin-1-yl]-6-ethoxy-7-methoxy-2-phenylquinazoline

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=C(C=CC=C5C)C)OC

>  <Isomeric SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=C(C=CC=C5C)C)OC

>  <InChI Std. ID>
InChI=1S/C29H32N4O2/c1-5-35-26-18-23-24(19-25(26)34-4)30-28(22-12-7-6-8-13-22)31-29(23)33-16-14-32(15-17-33)27-20(2)10-9-11-21(27)3/h6-13,18-19H,5,14-17H2,1-4H3

>  <InChI Key>
LTTBBFCZVUSRDT-UHFFFAOYSA-N

