
 CHEMBL526474

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.4234    1.2569   -4.9773 C   0  0  0  0  0
    2.3447    1.1191   -3.5650 O   0  0  0  0  0
    3.0327    2.1783   -2.8933 C   0  0  0  0  0
    2.9596    1.9350   -1.3788 C   0  0  0  0  0
    3.7052    0.6671   -0.9496 C   0  0  0  0  0
    5.2119    0.8664   -1.0268 C   0  0  0  0  0
    5.6594    2.1329   -0.2909 C   0  0  0  0  0
    4.9511    3.3543   -0.7329 N   0  0  0  0  0
    3.4897    3.1440   -0.5920 C   0  0  0  0  0
    5.3817    4.5638    0.0388 C   0  0  0  0  0
    6.9078    4.7524    0.1881 C   0  0  0  0  0
    7.5882    5.0707   -1.1422 C   0  0  0  0  0
    6.9878    6.2659   -1.7410 N   0  0  0  0  0
    5.5292    6.2188   -1.9022 C   0  0  0  0  0
    4.8562    5.8827   -0.5707 C   0  0  0  0  0
    7.6501    6.7042   -2.8995 C   0  0  0  0  0
    7.0103    7.5379   -3.7304 N   0  0  0  0  0
    7.6015    7.9063   -4.8696 C   0  0  0  0  0
    6.8996    8.7273   -5.7389 C   0  0  0  0  0
    7.4213    9.0904   -6.9820 C   0  0  0  0  0
    8.6933    8.6711   -7.3707 C   0  0  0  0  0
    9.4032    7.8431   -6.5049 C   0  0  0  0  0
    8.8769    7.4765   -5.2329 C   0  0  0  0  0
    9.5109    6.6779   -4.2707 C   0  0  0  0  0
    8.9012    6.2875   -3.1363 N   0  0  0  0  0
   10.8119    6.1554   -4.4347 N   0  0  0  0  0
   11.9836    6.8417   -4.8216 C   0  0  0  0  0
   12.1850    8.2067   -4.5813 C   0  0  0  0  0
   13.3687    8.8326   -4.9863 C   0  0  0  0  0
   14.3683    8.0891   -5.6097 C   0  0  0  0  0
   14.2025    6.7224   -5.8147 C   0  0  0  0  0
   13.0198    6.1010   -5.4067 C   0  0  0  0  0
   15.8143    8.8616   -6.1293 Cl  0  0  0  0  0
    9.1409    9.0680   -8.6013 O   0  0  0  0  0
   10.5545    9.1475   -8.7527 C   0  0  0  0  0
    6.6635    9.9293   -7.7557 O   0  0  0  0  0
    6.1019    9.2433   -8.8749 C   0  0  0  0  0
    1.8203    0.4677   -5.4344 H   0  0  0  0  0
    3.4589    1.1434   -5.3115 H   0  0  0  0  0
    2.0281    2.2267   -5.2946 H   0  0  0  0  0
    2.5385    3.1251   -3.1414 H   0  0  0  0  0
    4.0678    2.2276   -3.2476 H   0  0  0  0  0
    1.9019    1.7893   -1.1194 H   0  0  0  0  0
    3.4072   -0.1952   -1.5565 H   0  0  0  0  0
    3.4325    0.4272    0.0866 H   0  0  0  0  0
    5.7162   -0.0042   -0.5908 H   0  0  0  0  0
    5.5307    0.9157   -2.0747 H   0  0  0  0  0
    5.5311    1.9879    0.7897 H   0  0  0  0  0
    6.7321    2.2267   -0.4875 H   0  0  0  0  0
    3.2331    3.0137    0.4685 H   0  0  0  0  0
    2.9357    4.0198   -0.9422 H   0  0  0  0  0
    4.9755    4.4761    1.0562 H   0  0  0  0  0
    7.3822    3.8867    0.6610 H   0  0  0  0  0
    7.0856    5.5871    0.8812 H   0  0  0  0  0
    8.6510    5.2369   -0.9251 H   0  0  0  0  0
    7.5123    4.2155   -1.8254 H   0  0  0  0  0
    5.1364    7.1938   -2.2182 H   0  0  0  0  0
    5.2488    5.4807   -2.6648 H   0  0  0  0  0
    5.0574    6.6968    0.1397 H   0  0  0  0  0
    3.7700    5.8777   -0.6991 H   0  0  0  0  0
    5.9132    9.0829   -5.4520 H   0  0  0  0  0
   10.3649    7.4433   -6.8071 H   0  0  0  0  0
   10.9884    5.6261   -3.5804 H   0  0  0  0  0
   11.4227    8.8008   -4.0823 H   0  0  0  0  0
   13.5029    9.8967   -4.8099 H   0  0  0  0  0
   14.9825    6.1357   -6.2926 H   0  0  0  0  0
   12.8928    5.0338   -5.5766 H   0  0  0  0  0
   10.7591    9.6619   -9.6968 H   0  0  0  0  0
   11.0011    8.1505   -8.8174 H   0  0  0  0  0
   11.0106    9.7322   -7.9464 H   0  0  0  0  0
    5.0248    9.1403   -8.7107 H   0  0  0  0  0
    6.5252    8.2481   -9.0553 H   0  0  0  0  0
    6.2573    9.8567   -9.7672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 34 35  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL526474

>  <PubChem CID>
44581044

>  <Formula>
C28H36ClN5O3

>  <Molecular Weight>
526.078000

>  <IUPAC Name>
N-(4-chlorophenyl)-6,7-dimethoxy-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]quinazolin-4-amine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCC1CCCN(C1)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=CC=C(C=C5)Cl)OC)OC

>  <Isomeric SMILES>
COCC1CCCN(C1)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=CC=C(C=C5)Cl)OC)OC

>  <InChI Std. ID>
InChI=1S/C28H36ClN5O3/c1-35-18-19-5-4-12-34(17-19)22-10-13-33(14-11-22)28-31-24-16-26(37-3)25(36-2)15-23(24)27(32-28)30-21-8-6-20(29)7-9-21/h6-9,15-16,19,22H,4-5,10-14,17-18H2,1-3H3,(H,30,31,32)

>  <InChI Key>
IUJUWXIRDRYWGN-UHFFFAOYSA-N

