
 CHEMBL451783

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.6879    1.6743    1.4413 C   0  0  0  0  0
    1.9302    1.2519    0.7797 N   0  0  0  0  0
    1.8363   -0.0959    0.1935 C   0  0  0  0  0
    1.5563   -1.2426    1.1796 C   0  0  0  0  0
    1.1959   -2.4293    0.2850 C   0  0  0  0  0
    0.7755   -1.8403   -1.0629 C   0  0  0  0  0
    0.7648   -0.3254   -0.8755 C   0  0  0  0  0
    2.4263    2.3071   -0.1630 C   0  0  0  0  0
    3.6645    1.8816   -0.9898 C   0  0  0  0  0
    4.2237    3.0122   -1.8595 C   0  0  0  0  0
    4.4777    4.1921   -1.0440 N   0  0  0  0  0
    3.3334    4.6879   -0.2918 C   0  0  0  0  0
    2.7932    3.5894    0.6164 C   0  0  0  0  0
    5.2110    5.1856   -1.6989 C   0  0  0  0  0
    6.2785    4.8313   -2.4233 N   0  0  0  0  0
    7.0578    5.7955   -2.9260 C   0  0  0  0  0
    8.2011    5.4404   -3.6281 C   0  0  0  0  0
    9.1034    6.3874   -4.1385 C   0  0  0  0  0
    8.8448    7.7498   -3.9558 C   0  0  0  0  0
    7.6733    8.1221   -3.2892 C   0  0  0  0  0
    6.7763    7.1514   -2.7711 C   0  0  0  0  0
    5.5869    7.4351   -2.0898 C   0  0  0  0  0
    4.8469    6.4630   -1.5401 N   0  0  0  0  0
    5.1533    8.7798   -1.9624 N   0  0  0  0  0
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    4.1590    9.0337    0.2641 C   0  0  0  0  0
    2.9392    9.2893    1.1497 C   0  0  0  0  0
    2.4625   10.7366    1.0973 C   0  0  0  0  0
    1.4962   11.0616   -0.0368 C   0  0  0  0  0
    1.7410   10.3757   -1.3760 C   0  0  0  0  0
    3.2072   10.2557   -1.7874 C   0  0  0  0  0
    9.7053    8.6686   -4.4925 O   0  0  0  0  0
    9.7919    9.9217   -3.8200 C   0  0  0  0  0
   10.1599    5.8184   -4.8005 O   0  0  0  0  0
   11.3779    6.5506   -4.8371 C   0  0  0  0  0
    0.8516    2.5460    2.0815 H   0  0  0  0  0
    0.2992    0.9189    2.1282 H   0  0  0  0  0
   -0.1011    1.9213    0.7226 H   0  0  0  0  0
    2.8135   -0.3525   -0.2336 H   0  0  0  0  0
    0.7058   -1.0438    1.8376 H   0  0  0  0  0
    2.4215   -1.4591    1.8150 H   0  0  0  0  0
    2.0572   -3.0934    0.1544 H   0  0  0  0  0
    0.3907   -3.0218    0.7321 H   0  0  0  0  0
    1.5080   -2.1187   -1.8295 H   0  0  0  0  0
   -0.2000   -2.2150   -1.3881 H   0  0  0  0  0
    0.9776    0.1993   -1.8117 H   0  0  0  0  0
   -0.2271   -0.0142   -0.5286 H   0  0  0  0  0
    1.6231    2.5488   -0.8734 H   0  0  0  0  0
    3.4158    1.0559   -1.6659 H   0  0  0  0  0
    4.4537    1.5283   -0.3134 H   0  0  0  0  0
    5.1377    2.6391   -2.3380 H   0  0  0  0  0
    3.5082    3.2520   -2.6578 H   0  0  0  0  0
    3.6156    5.5275    0.3570 H   0  0  0  0  0
    2.5426    5.0354   -0.9699 H   0  0  0  0  0
    3.5434    3.3502    1.3824 H   0  0  0  0  0
    1.9252    4.0088    1.1339 H   0  0  0  0  0
    8.4154    4.3824   -3.7684 H   0  0  0  0  0
    7.4295    9.1713   -3.1514 H   0  0  0  0  0
    5.1215    9.1672   -2.9024 H   0  0  0  0  0
    3.1845    8.1485   -1.4595 H   0  0  0  0  0
    4.9268    9.7920    0.4684 H   0  0  0  0  0
    4.6013    8.0810    0.5820 H   0  0  0  0  0
    2.1276    8.5912    0.9146 H   0  0  0  0  0
    3.2397    9.0770    2.1839 H   0  0  0  0  0
    1.9567   10.9756    2.0417 H   0  0  0  0  0
    3.3259   11.4115    1.0463 H   0  0  0  0  0
    0.4756   10.8166    0.2849 H   0  0  0  0  0
    1.5038   12.1488   -0.1863 H   0  0  0  0  0
    1.2694    9.3850   -1.3715 H   0  0  0  0  0
    1.2063   10.9502   -2.1432 H   0  0  0  0  0
    3.2275   10.2147   -2.8851 H   0  0  0  0  0
    3.7754   11.1503   -1.5069 H   0  0  0  0  0
   10.7093   10.4162   -4.1538 H   0  0  0  0  0
    9.8578    9.7974   -2.7334 H   0  0  0  0  0
    8.9493   10.5644   -4.0926 H   0  0  0  0  0
   11.6190    6.9973   -3.8665 H   0  0  0  0  0
   11.3569    7.2996   -5.6339 H   0  0  0  0  0
   12.1790    5.8448   -5.0792 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
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  2  3  1  0  0  0
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  3 39  1  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
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  8 13  1  0  0  0
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  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
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 16 17  2  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL451783

>  <PubChem CID>
44561294

>  <Formula>
C28H43N5O2

>  <Molecular Weight>
481.685000

>  <IUPAC Name>
N-cycloheptyl-2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C1CCCC1)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5CCCCCC5)OC)OC

>  <Isomeric SMILES>
CN(C1CCCC1)C2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5CCCCCC5)OC)OC

>  <InChI Std. ID>
InChI=1S/C28H43N5O2/c1-32(21-12-8-9-13-21)22-14-16-33(17-15-22)28-30-24-19-26(35-3)25(34-2)18-23(24)27(31-28)29-20-10-6-4-5-7-11-20/h18-22H,4-17H2,1-3H3,(H,29,30,31)

>  <InChI Key>
DGLJOEVJJUYDCB-UHFFFAOYSA-N

