
 CHEMBL2431118

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.0628   -0.4300   -1.9642 C   0  0  0  0  0
    2.6036    0.9623   -1.5193 C   0  0  0  0  0
    1.0849    1.0723   -1.6724 C   0  0  0  0  0
    3.0031    1.2764   -0.0653 C   0  0  0  0  0
    4.4939    1.3328    0.1324 C   0  0  0  0  0
    5.1085    0.2003    0.5017 N   0  0  0  0  0
    6.4371    0.2295    0.6054 C   0  0  0  0  0
    7.0956   -0.9463    0.9268 C   0  0  0  0  0
    8.4894   -1.0209    1.0595 C   0  0  0  0  0
    9.2640    0.1283    0.8543 C   0  0  0  0  0
    8.6071    1.3157    0.5047 C   0  0  0  0  0
    7.1947    1.3793    0.3794 C   0  0  0  0  0
    6.4575    2.5187   -0.0045 C   0  0  0  0  0
    5.1176    2.4889   -0.1330 N   0  0  0  0  0
    7.1416    3.7216   -0.3207 N   0  0  0  0  0
    7.3048    4.5683    0.8915 C   0  0  0  0  0
    8.0562    5.8858    0.5502 C   0  0  0  0  0
    7.3826    6.6025   -0.5616 N   0  0  0  0  0
    7.2263    5.7479   -1.7586 C   0  0  0  0  0
    6.4306    4.4773   -1.3895 C   0  0  0  0  0
    7.7987    7.9360   -0.7265 C   0  0  0  0  0
    7.3928    8.8519    0.2675 C   0  0  0  0  0
    7.7057   10.2109    0.2003 C   0  0  0  0  0
    8.4479   10.6931   -0.8675 C   0  0  0  0  0
    8.8699    9.8173   -1.8670 C   0  0  0  0  0
    8.5400    8.4515   -1.8168 C   0  0  0  0  0
    8.9990    7.5741   -2.7703 O   0  0  0  0  0
    9.1125    8.0927   -4.0910 C   0  0  0  0  0
   10.6230    0.0247    0.9616 O   0  0  0  0  0
   11.3870    1.2234    0.9484 C   0  0  0  0  0
    8.9137   -2.2921    1.3510 O   0  0  0  0  0
   10.1926   -2.4531    1.9434 C   0  0  0  0  0
    4.1545   -0.4967   -1.9998 H   0  0  0  0  0
    2.6942   -0.6581   -2.9699 H   0  0  0  0  0
    2.6947   -1.2058   -1.2849 H   0  0  0  0  0
    3.0657    1.7011   -2.1873 H   0  0  0  0  0
    0.5678    0.3572   -1.0236 H   0  0  0  0  0
    0.7817    0.8718   -2.7061 H   0  0  0  0  0
    0.7394    2.0785   -1.4129 H   0  0  0  0  0
    2.5773    0.5299    0.6168 H   0  0  0  0  0
    2.5825    2.2451    0.2327 H   0  0  0  0  0
    6.5045   -1.8469    1.0753 H   0  0  0  0  0
    9.1680    2.2203    0.2893 H   0  0  0  0  0
    7.8772    4.0339    1.6592 H   0  0  0  0  0
    6.3220    4.8175    1.3159 H   0  0  0  0  0
    8.0974    6.4976    1.4585 H   0  0  0  0  0
    9.0886    5.6524    0.2584 H   0  0  0  0  0
    6.6791    6.2817   -2.5443 H   0  0  0  0  0
    8.2044    5.4361   -2.1433 H   0  0  0  0  0
    5.4259    4.7790   -1.0613 H   0  0  0  0  0
    6.3321    3.8522   -2.2858 H   0  0  0  0  0
    6.7874    8.4994    1.1004 H   0  0  0  0  0
    7.3643   10.8857    0.9800 H   0  0  0  0  0
    8.7037   11.7480   -0.9234 H   0  0  0  0  0
    9.4760   10.2208   -2.6715 H   0  0  0  0  0
    8.2428    8.6983   -4.3689 H   0  0  0  0  0
    9.1588    7.2426   -4.7788 H   0  0  0  0  0
   10.0408    8.6610   -4.2040 H   0  0  0  0  0
   12.4243    0.9598    1.1783 H   0  0  0  0  0
   11.0455    1.9241    1.7182 H   0  0  0  0  0
   11.3730    1.6847   -0.0438 H   0  0  0  0  0
   10.9865   -2.3563    1.1970 H   0  0  0  0  0
   10.2444   -3.4747    2.3360 H   0  0  0  0  0
   10.3380   -1.7719    2.7872 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  4  1  0  0  0
  2  3  1  0  0  0
  2 36  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 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 27 28  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
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 30 61  1  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431118

>  <PubChem CID>
56593282

>  <Formula>
C25H32N4O3

>  <Molecular Weight>
436.556000

>  <IUPAC Name>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2-methylpropyl)quinazoline

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <Isomeric SMILES>
CC(C)CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C25H32N4O3/c1-17(2)14-24-26-19-16-23(32-5)22(31-4)15-18(19)25(27-24)29-12-10-28(11-13-29)20-8-6-7-9-21(20)30-3/h6-9,15-17H,10-14H2,1-5H3

>  <InChI Key>
JMACYYSITUBWPB-UHFFFAOYSA-N

