
 CHEMBL138681

 97 99  0  0  0  0  0  0  0  0999 V2000
    1.9742   20.5254    7.6236 C   0  0  0  0  0
    3.3678   20.5141    7.1993 N   0  0  0  0  0
    3.6890   19.2773    6.4871 C   0  0  0  0  0
    5.1620   19.2892    6.0713 C   0  0  0  0  0
    5.5222   18.0269    5.2863 C   0  0  0  0  0
    6.9873   18.0385    4.8442 C   0  0  0  0  0
    7.3083   16.8132    3.9839 C   0  0  0  0  0
    8.7466   16.8637    3.4470 C   0  0  0  0  0
    9.1263   15.6791    2.6496 N   0  0  0  0  0
    8.3088   15.5680    1.4357 C   0  0  0  0  0
   10.5650   15.7626    2.3145 C   0  0  0  0  0
   11.1068   14.5337    1.6105 C   0  0  0  0  0
   11.2428   14.5187    0.2126 C   0  0  0  0  0
   11.6827   13.3697   -0.4476 C   0  0  0  0  0
   12.0528   12.2426    0.2884 C   0  0  0  0  0
   11.9000   12.2393    1.6799 C   0  0  0  0  0
   11.4255   13.3776    2.3366 C   0  0  0  0  0
   12.5322   11.0010   -0.3687 C   0  0  0  0  0
   11.9660    9.9548   -0.0589 O   0  0  0  0  0
   13.6078   11.0501   -1.2661 N   0  0  0  0  0
   14.0794    9.7869   -1.8126 C   0  0  0  0  0
   14.4892   12.2036   -1.4575 C   0  0  0  0  0
   15.4340   12.4503   -0.2792 C   0  0  0  0  0
   16.0981   13.8206   -0.4183 C   0  0  0  0  0
   17.0317   14.1371    0.7502 C   0  0  0  0  0
   17.5729   15.5630    0.6255 C   0  0  0  0  0
   18.5709   15.9005    1.7385 C   0  0  0  0  0
   19.0478   17.2801    1.6372 N   0  0  0  0  0
   19.9060   17.6271    0.5180 C   0  0  0  0  0
   18.1762   18.2747    2.0686 C   0  0  0  0  0
   17.2871   17.9738    3.0260 N   0  0  0  0  0
   16.4514   18.9231    3.4569 C   0  0  0  0  0
   15.5577   18.6208    4.4708 C   0  0  0  0  0
   14.6337   19.5583    4.9423 C   0  0  0  0  0
   14.5896   20.8490    4.4042 C   0  0  0  0  0
   15.5042   21.1723    3.4007 C   0  0  0  0  0
   16.4460   20.2142    2.9363 C   0  0  0  0  0
   17.4245   20.4445    1.9693 C   0  0  0  0  0
   18.2707   19.5023    1.5357 N   0  0  0  0  0
   17.5932   21.7058    1.3778 N   0  0  0  0  0
   13.6785   21.7208    4.9348 O   0  0  0  0  0
   13.3839   22.8875    4.1752 C   0  0  0  0  0
   13.8547   19.1367    5.9885 O   0  0  0  0  0
   12.4584   19.1912    5.7072 C   0  0  0  0  0
    1.7570   21.4679    8.1355 H   0  0  0  0  0
    1.7602   19.7071    8.3189 H   0  0  0  0  0
    1.2976   20.4531    6.7659 H   0  0  0  0  0
    3.9693   20.6023    8.0180 H   0  0  0  0  0
    3.0598   19.1881    5.5935 H   0  0  0  0  0
    3.4964   18.4076    7.1269 H   0  0  0  0  0
    5.8015   19.3626    6.9599 H   0  0  0  0  0
    5.3642   20.1727    5.4525 H   0  0  0  0  0
    4.8739   17.9523    4.4043 H   0  0  0  0  0
    5.3313   17.1398    5.9023 H   0  0  0  0  0
    7.6413   18.0572    5.7241 H   0  0  0  0  0
    7.1884   18.9509    4.2697 H   0  0  0  0  0
    6.5914   16.7866    3.1566 H   0  0  0  0  0
    7.1630   15.8996    4.5732 H   0  0  0  0  0
    9.4166   16.9351    4.3140 H   0  0  0  0  0
    8.8873   17.7805    2.8592 H   0  0  0  0  0
    7.2470   15.4572    1.6728 H   0  0  0  0  0
    8.5531   14.6650    0.8678 H   0  0  0  0  0
    8.4299   16.4366    0.7785 H   0  0  0  0  0
   11.1495   15.8842    3.2373 H   0  0  0  0  0
   10.7750   16.6552    1.7094 H   0  0  0  0  0
   10.9688   15.3946   -0.3714 H   0  0  0  0  0
   11.7172   13.3568   -1.5332 H   0  0  0  0  0
   12.1359   11.3437    2.2507 H   0  0  0  0  0
   11.2892   13.3557    3.4160 H   0  0  0  0  0
   13.3258    8.9988   -1.7333 H   0  0  0  0  0
   14.9746    9.4787   -1.2650 H   0  0  0  0  0
   14.3229    9.9237   -2.8705 H   0  0  0  0  0
   13.8838   13.0910   -1.6442 H   0  0  0  0  0
   15.0708   12.0492   -2.3749 H   0  0  0  0  0
   16.1927   11.6597   -0.2413 H   0  0  0  0  0
   14.8895   12.4080    0.6702 H   0  0  0  0  0
   15.3202   14.5925   -0.4768 H   0  0  0  0  0
   16.6611   13.8616   -1.3589 H   0  0  0  0  0
   17.8605   13.4195    0.7641 H   0  0  0  0  0
   16.4915   14.0324    1.6987 H   0  0  0  0  0
   16.7334   16.2689    0.6453 H   0  0  0  0  0
   18.0574   15.6814   -0.3515 H   0  0  0  0  0
   19.4333   15.2259    1.6607 H   0  0  0  0  0
   18.1352   15.6964    2.7247 H   0  0  0  0  0
   20.5902   16.8019    0.2900 H   0  0  0  0  0
   20.5322   18.4961    0.7505 H   0  0  0  0  0
   19.3243   17.8378   -0.3869 H   0  0  0  0  0
   15.5767   17.6269    4.9113 H   0  0  0  0  0
   15.5247   22.1646    2.9614 H   0  0  0  0  0
   18.3853   21.6151    0.7441 H   0  0  0  0  0
   17.7838   22.4049    2.0882 H   0  0  0  0  0
   12.5613   23.4111    4.6721 H   0  0  0  0  0
   13.0519   22.6272    3.1642 H   0  0  0  0  0
   14.2394   23.5698    4.1469 H   0  0  0  0  0
   12.0219   18.2363    6.0165 H   0  0  0  0  0
   12.2254   19.3375    4.6464 H   0  0  0  0  0
   12.0008   19.9841    6.3057 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 57  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL138681

>  <PubChem CID>
10651334

>  <Formula>
C34H53N7O3

>  <Molecular Weight>
607.844000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNCCCCCCN(C)CC1=CC=C(C=C1)C(=O)N(C)CCCCCCN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

>  <Isomeric SMILES>
CNCCCCCCN(C)CC1=CC=C(C=C1)C(=O)N(C)CCCCCCN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

>  <InChI Std. ID>
InChI=1S/C34H53N7O3/c1-36-19-11-7-8-12-20-39(2)25-26-15-17-27(18-16-26)33(42)40(3)21-13-9-10-14-22-41(4)34-37-29-24-31(44-6)30(43-5)23-28(29)32(35)38-34/h15-18,23-24,36H,7-14,19-22,25H2,1-6H3,(H2,35,37,38)

>  <InChI Key>
DEJRQWNKBLUKLC-UHFFFAOYSA-N

