
 CHEMBL488704

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.1830   -1.3447    0.2161 C   0  0  0  0  0
    2.7841   -0.3200    1.1256 O   0  0  0  0  0
    3.3729    0.8907    0.8684 C   0  0  0  0  0
    4.7512    1.1100    0.8138 C   0  0  0  0  0
    5.2158    2.4039    0.5577 C   0  0  0  0  0
    4.3548    3.4839    0.4025 C   0  0  0  0  0
    2.9800    3.2770    0.4967 C   0  0  0  0  0
    2.4946    1.9695    0.7473 C   0  0  0  0  0
    2.1983    4.4300    0.3169 C   0  0  0  0  0
    2.7585    5.6341    0.1081 N   0  0  0  0  0
    4.0889    5.7383    0.0267 C   0  0  0  0  0
    4.8940    4.6776    0.1680 N   0  0  0  0  0
    4.6687    6.9976   -0.1926 N   0  0  0  0  0
    3.7103    7.9994   -0.6699 C   0  0  0  0  0
    4.3786    9.3707   -0.7466 C   0  0  0  0  0
    5.6391    9.3509   -1.6309 C   0  0  0  0  0
    6.5845    8.2872   -1.0416 C   0  0  0  0  0
    5.9222    6.9130   -0.9500 C   0  0  0  0  0
    5.3477    9.1122   -3.0604 N   0  0  0  0  0
    4.3962   10.0625   -3.6448 C   0  0  0  0  0
    4.5881    9.8503   -5.1331 C   0  0  0  0  0
    6.0898    9.6984   -5.2640 C   0  0  0  0  0
    6.5442    9.1467   -3.9167 C   0  0  0  0  0
    0.7776    4.3178    0.3331 N   0  0  0  0  0
   -0.1647    5.3732    0.2614 C   0  0  0  0  0
   -1.4044    5.1434   -0.3543 C   0  0  0  0  0
   -2.3622    6.1581   -0.4250 C   0  0  0  0  0
   -2.1178    7.4069    0.1384 C   0  0  0  0  0
   -0.9110    7.6342    0.7938 C   0  0  0  0  0
    0.0489    6.6195    0.8655 C   0  0  0  0  0
   -4.0083    5.8316   -1.2980 Br  0  0  0  0  0
    5.5829    0.0387    1.0048 O   0  0  0  0  0
    6.8735    0.3323    1.5313 C   0  0  0  0  0
    2.4059   -2.1153    0.2269 H   0  0  0  0  0
    4.1131   -1.8199    0.5395 H   0  0  0  0  0
    3.2702   -0.9728   -0.8113 H   0  0  0  0  0
    6.2791    2.6072    0.4671 H   0  0  0  0  0
    1.4289    1.7848    0.8549 H   0  0  0  0  0
    2.8683    8.0952    0.0272 H   0  0  0  0  0
    3.3063    7.7167   -1.6504 H   0  0  0  0  0
    3.6571   10.1197   -1.0905 H   0  0  0  0  0
    4.6679    9.6818    0.2669 H   0  0  0  0  0
    6.1274   10.3302   -1.5332 H   0  0  0  0  0
    7.5135    8.2108   -1.6175 H   0  0  0  0  0
    6.8833    8.6046   -0.0331 H   0  0  0  0  0
    5.7377    6.5129   -1.9556 H   0  0  0  0  0
    6.6402    6.2481   -0.4533 H   0  0  0  0  0
    4.6391   11.0975   -3.3742 H   0  0  0  0  0
    3.3626    9.8484   -3.3566 H   0  0  0  0  0
    4.0871    8.9303   -5.4588 H   0  0  0  0  0
    4.2001   10.6810   -5.7296 H   0  0  0  0  0
    6.3617    9.0462   -6.0994 H   0  0  0  0  0
    6.5482   10.6801   -5.4352 H   0  0  0  0  0
    6.9478    8.1350   -4.0330 H   0  0  0  0  0
    7.3375    9.7879   -3.5143 H   0  0  0  0  0
    0.5114    3.5523   -0.2774 H   0  0  0  0  0
   -1.6219    4.1751   -0.7958 H   0  0  0  0  0
   -2.8585    8.1997    0.0820 H   0  0  0  0  0
   -0.7117    8.5984    1.2542 H   0  0  0  0  0
    0.9740    6.8167    1.4025 H   0  0  0  0  0
    7.3211   -0.6097    1.8622 H   0  0  0  0  0
    6.8128    0.9965    2.4006 H   0  0  0  0  0
    7.5229    0.7541    0.7578 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 37  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 38  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
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 13 14  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
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 32 33  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488704

>  <PubChem CID>
44562156

>  <Formula>
C25H30BrN5O2

>  <Molecular Weight>
512.452000

>  <IUPAC Name>
N-(3-bromophenyl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5=CC(=CC=C5)Br)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5=CC(=CC=C5)Br)OC

>  <InChI Std. ID>
InChI=1S/C25H30BrN5O2/c1-32-22-15-20-21(16-23(22)33-2)28-25(29-24(20)27-18-7-5-6-17(26)14-18)31-12-8-19(9-13-31)30-10-3-4-11-30/h5-7,14-16,19H,3-4,8-13H2,1-2H3,(H,27,28,29)

>  <InChI Key>
HJQMVMHBYLQUMC-UHFFFAOYSA-N

