
 CHEMBL145384

 69 71  0  0  0  0  0  0  0  0999 V2000
    1.5685    0.6411    1.3549 C   0  0  0  0  0
    2.0013    0.1975    0.0418 N   0  0  0  0  0
    2.8810   -0.9636   -0.0493 C   0  0  0  0  0
    2.1332   -2.2836    0.1645 C   0  0  0  0  0
    3.0543   -3.4882   -0.0456 C   0  0  0  0  0
    2.2451   -4.7824   -0.0712 C   0  0  0  0  0
    3.1345   -6.0226   -0.1662 C   0  0  0  0  0
    2.2665   -7.2698   -0.3318 C   0  0  0  0  0
    2.9807   -8.5219   -0.0890 N   0  0  0  0  0
    3.4724   -9.2076   -1.2767 C   0  0  0  0  0
    3.3543   -9.0357    1.1575 C   0  0  0  0  0
    4.0113  -10.0698    1.2754 O   0  0  0  0  0
    3.0350   -8.3227    2.4219 C   0  0  0  0  0
    4.0771   -8.1780    3.3516 C   0  0  0  0  0
    3.8546   -7.5758    4.5990 C   0  0  0  0  0
    2.5775   -7.0783    4.8883 C   0  0  0  0  0
    1.5305   -7.2462    3.9802 C   0  0  0  0  0
    1.7501   -7.8983    2.7645 C   0  0  0  0  0
    4.9685   -7.4706    5.6024 C   0  0  0  0  0
    5.9034   -5.9862    5.3445 Cl  0  0  0  0  0
    1.1117    0.4222   -1.0009 C   0  0  0  0  0
    0.1517    1.3449   -0.8412 N   0  0  0  0  0
   -0.7197    1.5519   -1.8333 C   0  0  0  0  0
   -1.6893    2.5302   -1.6851 C   0  0  0  0  0
   -2.6520    2.7636   -2.6708 C   0  0  0  0  0
   -2.6502    2.0305   -3.8622 C   0  0  0  0  0
   -1.6605    1.0636   -4.0343 C   0  0  0  0  0
   -0.6973    0.8200   -3.0192 C   0  0  0  0  0
    0.3326   -0.1154   -3.0960 C   0  0  0  0  0
    1.2322   -0.3006   -2.1244 N   0  0  0  0  0
    0.4991   -0.9423   -4.2160 N   0  0  0  0  0
   -3.6082    2.3416   -4.7884 O   0  0  0  0  0
   -3.7982    1.4206   -5.8558 C   0  0  0  0  0
   -3.5259    3.7900   -2.4244 O   0  0  0  0  0
   -4.8761    3.3453   -2.3076 C   0  0  0  0  0
    1.3659    1.7182    1.3711 H   0  0  0  0  0
    2.3501    0.4612    2.1015 H   0  0  0  0  0
    0.6700    0.1038    1.6796 H   0  0  0  0  0
    3.6713   -0.8749    0.7071 H   0  0  0  0  0
    3.4050   -0.9688   -1.0136 H   0  0  0  0  0
    1.2820   -2.3582   -0.5219 H   0  0  0  0  0
    1.7137   -2.3147    1.1781 H   0  0  0  0  0
    3.8019   -3.5227    0.7551 H   0  0  0  0  0
    3.5951   -3.3852   -0.9939 H   0  0  0  0  0
    1.5554   -4.7593   -0.9246 H   0  0  0  0  0
    1.6302   -4.8490    0.8352 H   0  0  0  0  0
    3.7564   -6.0919    0.7325 H   0  0  0  0  0
    3.8201   -5.9404   -1.0181 H   0  0  0  0  0
    1.8580   -7.2968   -1.3513 H   0  0  0  0  0
    1.3959   -7.2207    0.3208 H   0  0  0  0  0
    4.1197   -8.5248   -1.8355 H   0  0  0  0  0
    2.6172   -9.4899   -1.8979 H   0  0  0  0  0
    4.0418  -10.1091   -1.0391 H   0  0  0  0  0
    5.0665   -8.5618    3.1024 H   0  0  0  0  0
    2.3835   -6.5810    5.8371 H   0  0  0  0  0
    0.5351   -6.8880    4.2316 H   0  0  0  0  0
    0.9046   -8.0924    2.1129 H   0  0  0  0  0
    5.6458   -8.3280    5.5250 H   0  0  0  0  0
    4.5749   -7.4580    6.6244 H   0  0  0  0  0
   -1.7017    3.1289   -0.7774 H   0  0  0  0  0
   -1.5857    0.4986   -4.9584 H   0  0  0  0  0
    1.3004   -1.5367   -4.0129 H   0  0  0  0  0
   -0.3329   -1.4963   -4.3832 H   0  0  0  0  0
   -4.6802    1.7392   -6.4195 H   0  0  0  0  0
   -3.9922    0.4102   -5.4792 H   0  0  0  0  0
   -2.9441    1.4296   -6.5406 H   0  0  0  0  0
   -5.2313    3.6068   -1.3054 H   0  0  0  0  0
   -5.0110    2.2660   -2.4452 H   0  0  0  0  0
   -5.4866    3.8826   -3.0396 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 21  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  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 34  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 62  1  0  0  0
 31 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>
CHEMBL145384

>  <PubChem CID>
10815228

>  <Formula>
C26H34ClN5O3

>  <Molecular Weight>
500.040000

>  <IUPAC Name>
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-(chloromethyl)-N-methylbenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CCCCCCN(C)C(=O)C1=CC(=CC=C1)CCl)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

>  <Isomeric SMILES>
CN(CCCCCCN(C)C(=O)C1=CC(=CC=C1)CCl)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

>  <InChI Std. ID>
InChI=1S/C26H34ClN5O3/c1-31(25(33)19-11-9-10-18(14-19)17-27)12-7-5-6-8-13-32(2)26-29-21-16-23(35-4)22(34-3)15-20(21)24(28)30-26/h9-11,14-16H,5-8,12-13,17H2,1-4H3,(H2,28,29,30)

>  <InChI Key>
CFTWHHOECOTFCI-UHFFFAOYSA-N

