
 MLS001165031

 46 49  0  0  0  0  0  0  0  0999 V2000
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    2.8005   -0.3503   -0.3765 O   0  0  0  0  0
    3.2589    0.9270   -0.1768 C   0  0  0  0  0
    2.4244    2.0469   -0.1476 C   0  0  0  0  0
    2.9708    3.3151    0.0223 C   0  0  0  0  0
    4.3535    3.4709    0.1484 C   0  0  0  0  0
    5.2391    2.3713    0.1053 C   0  0  0  0  0
    4.6517    1.0962   -0.0570 C   0  0  0  0  0
    5.4181   -0.0494   -0.0906 O   0  0  0  0  0
    6.6995    2.5930    0.2139 C   0  0  0  0  0
    7.1279    3.8586    0.3463 N   0  0  0  0  0
    8.4416    4.0626    0.4456 C   0  0  0  0  0
    8.8979    5.3701    0.5647 C   0  0  0  0  0
   10.2561    5.6741    0.6694 C   0  0  0  0  0
   11.1910    4.6491    0.6765 C   0  0  0  0  0
   10.7567    3.3301    0.5597 C   0  0  0  0  0
    9.3763    3.0224    0.4192 C   0  0  0  0  0
    8.8393    1.7352    0.2159 C   0  0  0  0  0
    7.5117    1.5183    0.1439 N   0  0  0  0  0
    9.7194    0.6326    0.1155 N   0  0  0  0  0
    9.1683   -0.5920   -0.4636 C   0  0  0  0  0
    8.8677   -0.4335   -1.9628 C   0  0  0  0  0
    9.3446   -1.7144   -2.6449 C   0  0  0  0  0
    9.7886   -2.6440   -1.5266 C   0  0  0  0  0
   10.2220   -1.7014   -0.4178 C   0  0  0  0  0
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    1.4165   -0.3268    1.1857 H   0  0  0  0  0
    1.3513    1.9599   -0.2775 H   0  0  0  0  0
    2.3236    4.1887    0.0443 H   0  0  0  0  0
    4.7446    4.4803    0.2729 H   0  0  0  0  0
    6.3500    0.2192    0.0458 H   0  0  0  0  0
    8.1717    6.1805    0.5692 H   0  0  0  0  0
   10.5774    6.7095    0.7501 H   0  0  0  0  0
   12.2506    4.8710    0.7696 H   0  0  0  0  0
   11.5013    2.5390    0.5834 H   0  0  0  0  0
   10.5447    0.9174   -0.4029 H   0  0  0  0  0
    8.2802   -0.9360    0.0806 H   0  0  0  0  0
    9.3841    0.4295   -2.4022 H   0  0  0  0  0
    7.7958   -0.2776   -2.1266 H   0  0  0  0  0
    8.5603   -2.1655   -3.2602 H   0  0  0  0  0
   10.1901   -1.4865   -3.3045 H   0  0  0  0  0
    8.9450   -3.2591   -1.1918 H   0  0  0  0  0
   10.5940   -3.3137   -1.8423 H   0  0  0  0  0
   10.2560   -2.1980    0.5570 H   0  0  0  0  0
   11.2261   -1.3106   -0.6274 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 32  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
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 12 17  1  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
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 16 36  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 24 44  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
MLS001165031

>  <PubChem CID>
3787353

>  <Formula>
C20H21N3O2

>  <Molecular Weight>
335.407000

>  <IUPAC Name>
2-[4-(cyclopentylamino)quinazolin-2-yl]-6-methoxyphenol

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1O)C2=NC3=CC=CC=C3C(=N2)NC4CCCC4

>  <Isomeric SMILES>
COC1=CC=CC(=C1O)C2=NC3=CC=CC=C3C(=N2)NC4CCCC4

>  <InChI Std. ID>
InChI=1S/C20H21N3O2/c1-25-17-12-6-10-15(18(17)24)20-22-16-11-5-4-9-14(16)19(23-20)21-13-7-2-3-8-13/h4-6,9-13,24H,2-3,7-8H2,1H3,(H,21,22,23)

>  <InChI Key>
GJRFSBHLTQGPQZ-UHFFFAOYSA-N

