
 CHEMBL179154

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.1703    1.5289    0.1100 C   0  0  0  0  0
   -0.3263    1.5777    0.4390 C   0  0  0  0  0
   -1.0628    0.4568   -0.1854 N   0  0  0  0  0
   -0.4377   -0.8373    0.1507 C   0  0  0  0  0
    1.0595   -0.8759   -0.1496 C   0  0  0  0  0
    1.8252    0.2249    0.6302 C   0  0  0  0  0
    1.8172    0.0454    2.1213 N   0  0  0  0  0
    2.1121   -1.2270    2.7092 C   0  0  0  0  0
    1.6946   -1.4273    4.0294 C   0  0  0  0  0
    1.0102   -0.2905    4.6997 C   0  0  0  0  0
    1.6540    0.9226    4.3196 O   0  0  0  0  0
    1.8432    1.1584    2.9871 C   0  0  0  0  0
    2.0385    2.3151    2.6277 O   0  0  0  0  0
    1.8753   -2.6619    4.6635 C   0  0  0  0  0
    2.5234   -3.6832    3.9857 C   0  0  0  0  0
    3.0057   -3.4861    2.6989 C   0  0  0  0  0
    2.8106   -2.2540    2.0654 C   0  0  0  0  0
    2.7001   -4.8669    4.5858 F   0  0  0  0  0
   -2.4667    0.4100    0.3144 C   0  0  0  0  0
   -3.2696    1.6743    0.0058 C   0  0  0  0  0
   -3.9538    2.1966    0.8807 O   0  0  0  0  0
   -3.1730    2.0709   -1.3165 N   0  0  0  0  0
   -3.8312    3.1551   -1.9300 C   0  0  0  0  0
   -3.5546    3.4104   -3.2768 C   0  0  0  0  0
   -4.1619    4.4925   -3.9486 C   0  0  0  0  0
   -5.0648    5.3356   -3.2690 C   0  0  0  0  0
   -5.3374    5.0582   -1.9404 C   0  0  0  0  0
   -4.7367    3.9840   -1.2715 C   0  0  0  0  0
   -5.6598    6.3869   -3.8589 N   0  0  0  0  0
   -5.3699    6.6339   -5.1540 C   0  0  0  0  0
   -4.5055    5.8648   -5.9088 C   0  0  0  0  0
   -3.8950    4.7766   -5.2956 C   0  0  0  0  0
    1.2928    1.5789   -0.9819 H   0  0  0  0  0
    1.6734    2.4286    0.4693 H   0  0  0  0  0
   -0.7155    2.5283    0.0568 H   0  0  0  0  0
   -0.4757    1.5833    1.5251 H   0  0  0  0  0
   -0.5968   -1.0876    1.2078 H   0  0  0  0  0
   -0.9212   -1.6257   -0.4396 H   0  0  0  0  0
    1.4215   -1.8853    0.0429 H   0  0  0  0  0
    1.2139   -0.7249   -1.2274 H   0  0  0  0  0
    2.8799    0.2262    0.3279 H   0  0  0  0  0
   -0.0520   -0.2456    4.4344 H   0  0  0  0  0
    1.0913   -0.3712    5.7886 H   0  0  0  0  0
    1.5260   -2.8338    5.6772 H   0  0  0  0  0
    3.5382   -4.2889    2.1985 H   0  0  0  0  0
    3.2502   -2.1128    1.0827 H   0  0  0  0  0
   -2.4895    0.2503    1.4002 H   0  0  0  0  0
   -3.0015   -0.4223   -0.1606 H   0  0  0  0  0
   -2.4937    1.5529   -1.8655 H   0  0  0  0  0
   -2.8597    2.7733   -3.8183 H   0  0  0  0  0
   -6.0340    5.6963   -1.4014 H   0  0  0  0  0
   -5.0022    3.8363   -0.2297 H   0  0  0  0  0
   -5.8704    7.4987   -5.5806 H   0  0  0  0  0
   -4.3105    6.1084   -6.9468 H   0  0  0  0  0
   -3.2104    4.1576   -5.8691 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 32  1  0  0  0
 25 26  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179154

>  <PubChem CID>
10025916

>  <Formula>
C24H23FN4O3

>  <Molecular Weight>
434.471000

>  <IUPAC Name>
2-[4-(6-fluoro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-quinolin-6-ylacetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)F)CC(=O)NC4=CC5=C(C=C4)N=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)F)CC(=O)NC4=CC5=C(C=C4)N=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H23FN4O3/c25-18-3-6-22-17(12-18)15-32-24(31)29(22)20-7-10-28(11-8-20)14-23(30)27-19-4-5-21-16(13-19)2-1-9-26-21/h1-6,9,12-13,20H,7-8,10-11,14-15H2,(H,27,30)

>  <InChI Key>
SIODANLDVQBCCG-UHFFFAOYSA-N

