
 CHEMBL486656

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.7174    0.6079    1.9925 C   0  0  0  0  0
    2.3869    0.6522    0.6845 N   0  0  0  0  0
    1.4089    0.2958   -0.3635 C   0  0  0  0  0
    2.0039    0.0335   -1.7518 C   0  0  0  0  0
    0.9415   -0.4590   -2.7343 C   0  0  0  0  0
    1.5450   -0.7525   -4.1022 C   0  0  0  0  0
    0.5191   -1.1423   -5.0053 O   0  0  0  0  0
    3.1115    1.9411    0.5201 C   0  0  0  0  0
    2.2864    3.1106   -0.0458 C   0  0  0  0  0
    3.1347    4.3765   -0.1770 C   0  0  0  0  0
    4.3082    4.0700   -0.9850 N   0  0  0  0  0
    5.1946    3.0439   -0.4336 C   0  0  0  0  0
    4.4244    1.7352   -0.2588 C   0  0  0  0  0
    4.9824    5.1565   -1.5363 C   0  0  0  0  0
    6.0243    4.8960   -2.3362 N   0  0  0  0  0
    6.6774    5.9093   -2.9059 C   0  0  0  0  0
    7.7175    5.6205   -3.7758 C   0  0  0  0  0
    8.4687    6.6319   -4.3764 C   0  0  0  0  0
    8.2091    7.9749   -4.0985 C   0  0  0  0  0
    7.1473    8.2721   -3.2460 C   0  0  0  0  0
    6.3446    7.2424   -2.6796 C   0  0  0  0  0
    5.1962    7.4223   -1.8925 C   0  0  0  0  0
    4.5409    6.4010   -1.3118 N   0  0  0  0  0
    4.6328    8.6975   -1.6507 N   0  0  0  0  0
    4.2673    9.6539   -2.6301 C   0  0  0  0  0
    4.1047   10.9864   -2.2295 C   0  0  0  0  0
    3.7572   11.9744   -3.1556 C   0  0  0  0  0
    3.5448   11.6289   -4.4876 C   0  0  0  0  0
    3.6566   10.3025   -4.8948 C   0  0  0  0  0
    4.0020    9.3167   -3.9649 C   0  0  0  0  0
    3.1398   12.8458   -5.6334 Cl  0  0  0  0  0
    8.9956    8.9053   -4.7208 O   0  0  0  0  0
    8.9972   10.2148   -4.1638 C   0  0  0  0  0
    9.3978    6.2481   -5.3071 O   0  0  0  0  0
   10.7295    6.3726   -4.8129 C   0  0  0  0  0
    2.4383    0.7538    2.8048 H   0  0  0  0  0
    1.2648   -0.3755    2.1647 H   0  0  0  0  0
    0.9338    1.3684    2.0802 H   0  0  0  0  0
    0.6110    1.0459   -0.4309 H   0  0  0  0  0
    0.9151   -0.6378   -0.0603 H   0  0  0  0  0
    2.8058   -0.7109   -1.6751 H   0  0  0  0  0
    2.4331    0.9496   -2.1662 H   0  0  0  0  0
    0.1494    0.2929   -2.8407 H   0  0  0  0  0
    0.4515   -1.3619   -2.3505 H   0  0  0  0  0
    2.2844   -1.5582   -4.0464 H   0  0  0  0  0
    2.0360    0.1352   -4.5129 H   0  0  0  0  0
    0.1168   -1.9561   -4.6573 H   0  0  0  0  0
    3.4439    2.2590    1.5202 H   0  0  0  0  0
    1.4262    3.3185    0.6010 H   0  0  0  0  0
    1.8934    2.8656   -1.0388 H   0  0  0  0  0
    2.5063    5.1424   -0.6483 H   0  0  0  0  0
    3.4301    4.7447    0.8139 H   0  0  0  0  0
    6.0528    2.8329   -1.0830 H   0  0  0  0  0
    5.5938    3.3755    0.5342 H   0  0  0  0  0
    4.2449    1.3198   -1.2523 H   0  0  0  0  0
    5.0611    1.0131    0.2682 H   0  0  0  0  0
    7.9418    4.5820   -4.0060 H   0  0  0  0  0
    6.8983    9.3034   -3.0208 H   0  0  0  0  0
    3.8267    8.5107   -1.0526 H   0  0  0  0  0
    4.2789   11.2670   -1.1931 H   0  0  0  0  0
    3.6611   13.0074   -2.8323 H   0  0  0  0  0
    3.4792   10.0257   -5.9309 H   0  0  0  0  0
    4.0691    8.2855   -4.3042 H   0  0  0  0  0
    9.7769   10.7917   -4.6701 H   0  0  0  0  0
    9.2413   10.1909   -3.0959 H   0  0  0  0  0
    8.0428   10.7207   -4.3398 H   0  0  0  0  0
   11.1002    5.3740   -4.5608 H   0  0  0  0  0
   10.8247    7.0204   -3.9347 H   0  0  0  0  0
   11.3527    6.7783   -5.6148 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  8  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
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 13 55  1  0  0  0
 13 56  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 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
 34 35  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL486656

>  <PubChem CID>
44562192

>  <Formula>
C26H34ClN5O3

>  <Molecular Weight>
500.040000

>  <IUPAC Name>
4-[[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-methylamino]butan-1-ol

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(CCCCO)C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC=C(C=C4)Cl)OC)OC

>  <Isomeric SMILES>
CN(CCCCO)C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC=C(C=C4)Cl)OC)OC

>  <InChI Std. ID>
InChI=1S/C26H34ClN5O3/c1-31(12-4-5-15-33)20-10-13-32(14-11-20)26-29-22-17-24(35-3)23(34-2)16-21(22)25(30-26)28-19-8-6-18(27)7-9-19/h6-9,16-17,20,33H,4-5,10-15H2,1-3H3,(H,28,29,30)

>  <InChI Key>
FULJKBQKEUBPBM-UHFFFAOYSA-N

