
 CHEMBL46683

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.4928    1.3407   -0.1797 C   0  0  0  0  0
   -0.0290    1.2154   -0.2766 C   0  0  0  0  0
   -0.4595   -0.0566   -0.8817 N   0  0  0  0  0
    0.1119   -1.2091   -0.1580 C   0  0  0  0  0
    1.6391   -1.1573   -0.0591 C   0  0  0  0  0
    2.1495    0.1569    0.5294 C   0  0  0  0  0
    1.9020    0.2245    2.0384 C   0  0  0  0  0
    0.7710    0.2264    2.5221 O   0  0  0  0  0
    3.0512    0.3316    2.9796 C   0  0  0  0  0
    2.8317    0.9858    4.2037 C   0  0  0  0  0
    3.8622    1.1014    5.1371 C   0  0  0  0  0
    5.1061    0.5563    4.8478 C   0  0  0  0  0
    5.3366   -0.1049    3.6451 C   0  0  0  0  0
    4.3068   -0.2235    2.7064 C   0  0  0  0  0
    6.0957    0.6605    5.7434 F   0  0  0  0  0
   -1.9417   -0.1756   -0.8480 C   0  0  0  0  0
   -2.7113    0.9039   -1.6370 C   0  0  0  0  0
   -4.1598    0.7537   -1.4972 N   0  0  0  0  0
   -4.7632    1.3260   -0.3781 C   0  0  0  0  0
   -4.1515    1.9230    0.5047 O   0  0  0  0  0
   -6.2284    1.1915   -0.2696 C   0  0  0  0  0
   -6.9032    0.4760   -1.2519 C   0  0  0  0  0
   -8.2888    0.3387   -1.1937 C   0  0  0  0  0
   -8.9863    0.9256   -0.1410 C   0  0  0  0  0
   -8.3225    1.6389    0.8547 C   0  0  0  0  0
   -6.9338    1.7722    0.7909 C   0  0  0  0  0
  -10.3413    0.7763   -0.1220 O   0  0  0  0  0
   -6.1863   -0.1096   -2.2909 N   0  0  0  0  0
   -4.8325   -0.0086   -2.4343 C   0  0  0  0  0
   -4.2873   -0.5913   -3.3718 O   0  0  0  0  0
    1.9039    1.4140   -1.1959 H   0  0  0  0  0
    1.7461    2.2786    0.3293 H   0  0  0  0  0
   -0.3631    2.0506   -0.9019 H   0  0  0  0  0
   -0.4852    1.3576    0.7096 H   0  0  0  0  0
   -0.3196   -1.2955    0.8466 H   0  0  0  0  0
   -0.1530   -2.1318   -0.6902 H   0  0  0  0  0
    1.9926   -2.0055    0.5395 H   0  0  0  0  0
    2.0617   -1.2828   -1.0648 H   0  0  0  0  0
    3.2250    0.2289    0.3396 H   0  0  0  0  0
    1.8527    1.4045    4.4336 H   0  0  0  0  0
    3.6974    1.6049    6.0845 H   0  0  0  0  0
    6.3157   -0.5329    3.4520 H   0  0  0  0  0
    4.5004   -0.7718    1.7893 H   0  0  0  0  0
   -2.2916   -0.1810    0.1935 H   0  0  0  0  0
   -2.2220   -1.1505   -1.2693 H   0  0  0  0  0
   -2.4334    0.8544   -2.6962 H   0  0  0  0  0
   -2.4516    1.9064   -1.2825 H   0  0  0  0  0
   -8.8341   -0.2129   -1.9537 H   0  0  0  0  0
   -8.8628    2.0949    1.6791 H   0  0  0  0  0
   -6.4048    2.3280    1.5626 H   0  0  0  0  0
  -10.6999    1.2370    0.6551 H   0  0  0  0  0
   -6.6591   -0.6544   -3.0009 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 29  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
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 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL46683

>  <PubChem CID>
44290349

>  <Formula>
C22H22FN3O4

>  <Molecular Weight>
411.433000

>  <IUPAC Name>
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-hydroxy-1H-quinazoline-2,4-dione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=C(C=C(C=C4)O)NC3=O

>  <Isomeric SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=C(C=C(C=C4)O)NC3=O

>  <InChI Std. ID>
InChI=1S/C22H22FN3O4/c23-16-3-1-14(2-4-16)20(28)15-7-9-25(10-8-15)11-12-26-21(29)18-6-5-17(27)13-19(18)24-22(26)30/h1-6,13,15,27H,7-12H2,(H,24,30)

>  <InChI Key>
KUQJDAMRVKQSPB-UHFFFAOYSA-N

