
 CHEMBL1089390

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.3824    2.7927   -3.1416 C   0  0  0  0  0
    3.0686    3.0499   -2.5660 N   0  0  0  0  0
    3.0237    4.3351   -1.8612 C   0  0  0  0  0
    1.6489    4.5717   -1.2391 C   0  0  0  0  0
    1.8983    5.7194   -0.2590 C   0  0  0  0  0
    3.3301    5.6447    0.0876 N   0  0  0  0  0
    3.9244    4.4973   -0.6191 C   0  0  0  0  0
    3.5767    5.6896    1.4689 C   0  0  0  0  0
    3.7277    4.5316    2.1351 N   0  0  0  0  0
    3.9929    4.5970    3.4360 C   0  0  0  0  0
    4.0963    5.7210    4.1396 N   0  0  0  0  0
    3.9805    6.8880    3.4707 C   0  0  0  0  0
    3.6734    6.9248    2.1134 C   0  0  0  0  0
    3.5613    8.2174    1.3508 C   0  0  0  0  0
    3.4198    9.4474    2.2394 C   0  0  0  0  0
    4.4200    9.3825    3.3824 C   0  0  0  0  0
    4.1485    8.1637    4.2956 C   0  0  0  0  0
    2.8737    8.3957    5.1586 C   0  0  0  0  0
    3.3015    8.1823    6.6062 C   0  0  0  0  0
    4.7436    8.6486    6.6197 C   0  0  0  0  0
    5.3052    8.0589    5.3331 C   0  0  0  0  0
    4.1250    3.4059    4.1228 N   0  0  0  0  0
    4.3495    1.8625   -3.7172 H   0  0  0  0  0
    5.1485    2.6770   -2.3684 H   0  0  0  0  0
    4.6813    3.5928   -3.8263 H   0  0  0  0  0
    2.8359    2.2956   -1.9192 H   0  0  0  0  0
    3.2279    5.1486   -2.5714 H   0  0  0  0  0
    1.3075    3.6867   -0.6867 H   0  0  0  0  0
    0.8830    4.8224   -1.9800 H   0  0  0  0  0
    1.7056    6.6762   -0.7571 H   0  0  0  0  0
    1.2262    5.6414    0.6044 H   0  0  0  0  0
    4.9620    4.7088   -0.8977 H   0  0  0  0  0
    3.8992    3.5691   -0.0343 H   0  0  0  0  0
    2.6950    8.1989    0.6825 H   0  0  0  0  0
    4.4590    8.3260    0.7292 H   0  0  0  0  0
    2.3976    9.5115    2.6313 H   0  0  0  0  0
    3.5864   10.3516    1.6430 H   0  0  0  0  0
    4.3838   10.3137    3.9609 H   0  0  0  0  0
    5.4320    9.3185    2.9590 H   0  0  0  0  0
    2.0381    7.7363    4.8977 H   0  0  0  0  0
    2.5107    9.4259    5.0545 H   0  0  0  0  0
    2.6768    8.7429    7.3075 H   0  0  0  0  0
    3.2407    7.1194    6.8672 H   0  0  0  0  0
    4.7940    9.7434    6.5904 H   0  0  0  0  0
    5.2853    8.3039    7.5050 H   0  0  0  0  0
    6.2124    8.5876    5.0207 H   0  0  0  0  0
    5.6046    7.0224    5.5267 H   0  0  0  0  0
    3.6121    2.6841    3.6380 H   0  0  0  0  0
    3.9030    3.5611    5.0958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
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 19 20  1  0  0  0
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 22 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1089390

>  <PubChem CID>
44231735

>  <Formula>
C17H27N5

>  <Molecular Weight>
301.438000

>  <IUPAC Name>
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC(=NC3=C2CCCC34CCCC4)N

>  <Isomeric SMILES>
CN[C@@H]1CCN(C1)C2=NC(=NC3=C2CCCC34CCCC4)N

>  <InChI Std. ID>
InChI=1S/C17H27N5/c1-19-12-6-10-22(11-12)15-13-5-4-9-17(7-2-3-8-17)14(13)20-16(18)21-15/h12,19H,2-11H2,1H3,(H2,18,20,21)/t12-/m1/s1

>  <InChI Key>
KTIHAAVUVHUODX-GFCCVEGCSA-N

