
 CHEMBL105514

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.5852   -0.6087    1.1914 C   0  0  0  0  0
    2.3966    0.8914    1.4151 C   0  0  0  0  0
    1.1470    1.1505    2.2462 C   0  0  0  0  0
    1.1735    1.0841    3.6452 C   0  0  0  0  0
    0.0102    1.3171    4.3804 C   0  0  0  0  0
   -1.1893    1.6084    3.7591 N   0  0  0  0  0
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   -0.0696    1.4356    1.6143 C   0  0  0  0  0
   -2.2401    1.8202    4.4361 O   0  0  0  0  0
    3.5295    1.4330    2.1168 O   0  0  0  0  0
    4.5781    1.8137    1.3225 C   0  0  0  0  0
    5.8429    1.3085    1.6193 C   0  0  0  0  0
    6.9461    1.6681    0.8557 C   0  0  0  0  0
    6.7935    2.5604   -0.2171 C   0  0  0  0  0
    5.5282    3.0960   -0.5121 C   0  0  0  0  0
    4.4294    2.7324    0.2825 C   0  0  0  0  0
    5.3983    3.8933   -1.6184 O   0  0  0  0  0
    4.3670    4.8763   -1.5623 C   0  0  0  0  0
    8.0080    2.7972   -1.0366 C   0  0  0  0  0
    8.5335    1.7965   -1.5257 O   0  0  0  0  0
    8.5541    4.0787   -1.1513 N   0  0  0  0  0
    9.8760    4.2180   -1.7527 C   0  0  0  0  0
   10.8493    4.8973   -0.7888 C   0  0  0  0  0
   10.3011    6.2433   -0.2553 C   0  0  0  0  0
    8.8517    6.5123   -0.6809 C   0  0  0  0  0
    7.9564    5.2847   -0.5866 C   0  0  0  0  0
   10.4979    6.4872    1.1990 N   0  0  0  0  0
   10.9446    7.7694    1.6643 C   0  0  0  0  0
   11.4225    8.7939    0.8319 C   0  0  0  0  0
   11.8353   10.0261    1.3560 C   0  0  0  0  0
   11.7726   10.2627    2.7219 C   0  0  0  0  0
   11.2866    9.2690    3.5611 C   0  0  0  0  0
   10.8785    8.0304    3.0351 C   0  0  0  0  0
   10.2616    7.0195    3.9356 C   0  0  0  0  0
   10.3727    5.7017    3.4274 O   0  0  0  0  0
   10.1107    5.4899    2.1095 C   0  0  0  0  0
    9.6075    4.4181    1.7864 O   0  0  0  0  0
    6.0005    0.4383    2.6271 F   0  0  0  0  0
    3.4680   -0.7988    0.5724 H   0  0  0  0  0
    1.7159   -1.0484    0.6902 H   0  0  0  0  0
    2.7413   -1.1377    2.1380 H   0  0  0  0  0
    2.2569    1.3790    0.4433 H   0  0  0  0  0
    2.0977    0.8565    4.1733 H   0  0  0  0  0
   -0.0575    1.2922    5.4570 H   0  0  0  0  0
   -2.1930    1.8891    1.9776 H   0  0  0  0  0
   -0.1402    1.4833    0.5302 H   0  0  0  0  0
    7.9190    1.2399    1.0839 H   0  0  0  0  0
    3.4476    3.1487    0.0875 H   0  0  0  0  0
    4.5698    5.6180   -2.3407 H   0  0  0  0  0
    4.3616    5.4015   -0.5992 H   0  0  0  0  0
    3.3914    4.4279   -1.7707 H   0  0  0  0  0
    9.7626    4.8080   -2.6697 H   0  0  0  0  0
   10.2854    3.2474   -2.0508 H   0  0  0  0  0
   11.1156    4.2047    0.0148 H   0  0  0  0  0
   11.7934    5.0825   -1.3186 H   0  0  0  0  0
   10.8996    6.9744   -0.7998 H   0  0  0  0  0
    8.4131    7.3428   -0.1155 H   0  0  0  0  0
    8.8638    6.8400   -1.7303 H   0  0  0  0  0
    7.6472    5.0943    0.4447 H   0  0  0  0  0
    7.0551    5.5088   -1.1584 H   0  0  0  0  0
   11.5068    8.6911   -0.2429 H   0  0  0  0  0
   12.2069   10.8006    0.6889 H   0  0  0  0  0
   12.0915   11.2185    3.1295 H   0  0  0  0  0
   11.2170    9.4624    4.6298 H   0  0  0  0  0
   10.7630    7.0255    4.9093 H   0  0  0  0  0
    9.2021    7.2479    4.0995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
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 35 36  1  0  0  0
 36 37  2  0  0  0
M  CHG  2   6   1   9  -1
M  END

>  <Chemical Name>
CHEMBL105514

>  <PubChem CID>
11756466

>  <Formula>
C28H28FN3O6

>  <Molecular Weight>
521.545000

>  <IUPAC Name>
1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-(1-oxidopyridin-1-ium-4-yl)ethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=[N+](C=C1)[O-])OC2=C(C=C(C(=C2)OC)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O)F

>  <Isomeric SMILES>
C[C@H](C1=CC=[N+](C=C1)[O-])OC2=C(C=C(C(=C2)OC)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O)F

>  <InChI Std. ID>
InChI=1S/C28H28FN3O6/c1-18(19-7-13-31(35)14-8-19)38-26-16-25(36-2)22(15-23(26)29)27(33)30-11-9-21(10-12-30)32-24-6-4-3-5-20(24)17-37-28(32)34/h3-8,13-16,18,21H,9-12,17H2,1-2H3/t18-/m1/s1

>  <InChI Key>
CDEVBWPFXJVAJS-GOSISDBHSA-N

