
 CHEMBL244484

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.6595   -0.5348    1.2858 C   0  0  0  0  0
    4.1399   -0.2363    1.4299 C   0  0  0  0  0
    4.3624    1.1813    1.3828 O   0  0  0  0  0
    4.5407    1.7243    0.1422 C   0  0  0  0  0
    4.5180    1.0420   -0.8723 O   0  0  0  0  0
    4.7416    3.1177    0.1849 N   0  0  0  0  0
    5.2217    3.6456    1.4656 C   0  0  0  0  0
    5.1442    5.1536    1.5910 C   0  0  0  0  0
    5.8118    5.8223    0.4054 C   0  0  0  0  0
    5.1048    5.3859   -0.8859 C   0  0  0  0  0
    5.1641    3.8356   -1.0538 C   0  0  0  0  0
    4.3180    3.4925   -2.2978 C   0  0  0  0  0
    4.7547    4.2072   -3.5655 C   0  0  0  0  0
    4.9725    5.7026   -3.4403 C   0  0  0  0  0
    5.6874    6.1136   -2.1265 C   0  0  0  0  0
    5.5641    7.6212   -1.9966 C   0  0  0  0  0
    6.5506    8.4980   -2.2543 C   0  0  0  0  0
    6.3865    9.9581   -2.1775 C   0  0  0  0  0
    5.2231   10.4277   -1.6785 N   0  0  0  0  0
    5.0765   11.7745   -1.5982 C   0  0  0  0  0
    6.0289   12.7175   -1.9873 C   0  0  0  0  0
    7.2135   12.1876   -2.5160 C   0  0  0  0  0
    7.3973   10.8046   -2.6138 C   0  0  0  0  0
    5.8056   14.1708   -1.8406 C   0  0  0  0  0
    5.1095   14.6945   -0.7364 C   0  0  0  0  0
    4.9026   16.0650   -0.6041 C   0  0  0  0  0
    5.3829   16.9596   -1.5502 C   0  0  0  0  0
    6.0789   16.4700   -2.6501 C   0  0  0  0  0
    6.2834   15.0929   -2.7944 C   0  0  0  0  0
    4.2298   16.5291    0.4575 F   0  0  0  0  0
    5.8653    5.9733   -4.6556 C   0  0  0  0  0
    6.6883    4.8030   -4.7620 O   0  0  0  0  0
    6.0857    3.7535   -4.1225 C   0  0  0  0  0
    6.5626    2.6369   -4.0514 O   0  0  0  0  0
    5.1017    6.1691   -5.9600 C   0  0  0  0  0
    2.4708   -1.6094    1.3598 H   0  0  0  0  0
    2.2773   -0.1772    0.3245 H   0  0  0  0  0
    2.0878   -0.0218    2.0662 H   0  0  0  0  0
    4.7322   -0.7635    0.6731 H   0  0  0  0  0
    4.4916   -0.5830    2.4070 H   0  0  0  0  0
    6.2603    3.3103    1.5811 H   0  0  0  0  0
    4.6500    3.2141    2.2944 H   0  0  0  0  0
    4.0944    5.4669    1.6497 H   0  0  0  0  0
    5.6264    5.4720    2.5222 H   0  0  0  0  0
    5.7520    6.9069    0.5447 H   0  0  0  0  0
    6.8759    5.5581    0.3683 H   0  0  0  0  0
    4.0464    5.6733   -0.7873 H   0  0  0  0  0
    6.2032    3.5272   -1.2307 H   0  0  0  0  0
    3.2680    3.7397   -2.0909 H   0  0  0  0  0
    4.3368    2.4263   -2.5260 H   0  0  0  0  0
    4.0135    3.9981   -4.3478 H   0  0  0  0  0
    4.0148    6.2333   -3.5168 H   0  0  0  0  0
    6.7523    5.8483   -2.1923 H   0  0  0  0  0
    4.5861    7.9996   -1.6952 H   0  0  0  0  0
    7.5269    8.1421   -2.5699 H   0  0  0  0  0
    4.1129   12.0797   -1.1955 H   0  0  0  0  0
    8.0190   12.8415   -2.8414 H   0  0  0  0  0
    8.3209   10.4115   -3.0252 H   0  0  0  0  0
    4.7268   14.0489    0.0503 H   0  0  0  0  0
    5.2107   18.0238   -1.4236 H   0  0  0  0  0
    6.4619   17.1585   -3.4010 H   0  0  0  0  0
    6.8161   14.7448   -3.6779 H   0  0  0  0  0
    6.5244    6.8333   -4.5114 H   0  0  0  0  0
    4.5036    5.2915   -6.2234 H   0  0  0  0  0
    5.8065    6.3200   -6.7850 H   0  0  0  0  0
    4.4438    7.0413   -5.9017 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
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 10 15  1  0  0  0
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 21 22  1  0  0  0
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 27 60  1  0  0  0
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 31 35  1  0  0  0
 31 63  1  0  0  0
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 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL244484

>  <PubChem CID>
23631554

>  <Formula>
C28H31FN2O4

>  <Molecular Weight>
478.564000

>  <IUPAC Name>
ethyl (4aS,5S,5aS,6R,8aR,9aS)-5-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-6-methyl-8-oxo-2,3,4,4a,5,5a,6,8a,9,9a-decahydrofuro[3,4-g]quinoline-1-carboxylate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCCC2C1CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C

>  <Isomeric SMILES>
CCOC(=O)N1CCC[C@@H]2[C@@H]1C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C

>  <InChI Std. ID>
InChI=1S/C28H31FN2O4/c1-3-34-28(33)31-13-5-8-22-23(26-17(2)35-27(32)24(26)15-25(22)31)12-11-21-10-9-19(16-30-21)18-6-4-7-20(29)14-18/h4,6-7,9-12,14,16-17,22-26H,3,5,8,13,15H2,1-2H3/b12-11+/t17-,22+,23+,24-,25+,26+/m1/s1

>  <InChI Key>
BFBXRAKKVQFSOB-IXOSIACLSA-N

