
 CHEMBL359378

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.2459    1.2187   -0.0918 C   0  0  0  0  0
   -0.1872    1.1877    0.4651 C   0  0  0  0  0
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   -0.2041   -1.2481    0.3566 C   0  0  0  0  0
    1.2296   -1.2373   -0.2023 C   0  0  0  0  0
    1.9881   -0.0378    0.3404 C   0  0  0  0  0
    3.1287   -0.0722    1.0801 C   0  0  0  0  0
    3.8075   -1.3475    1.4267 C   0  0  0  0  0
    5.1596   -1.5799    1.1299 C   0  0  0  0  0
    6.0875   -0.5462    0.5061 C   0  0  0  0  0
    5.5305    0.6139   -0.1362 O   0  0  0  0  0
    5.0221    1.4871    0.7911 C   0  0  0  0  0
    3.8098    1.1943    1.4305 C   0  0  0  0  0
    3.3086    2.0773    2.3946 C   0  0  0  0  0
    3.9925    3.2635    2.6671 C   0  0  0  0  0
    5.1705    3.5553    1.9820 C   0  0  0  0  0
    5.6941    2.6784    1.0393 C   0  0  0  0  0
    5.8134    4.7008    2.2433 F   0  0  0  0  0
    5.7874   -2.7442    1.4783 N   0  0  0  0  0
    5.0789   -3.6777    2.1468 C   0  0  0  0  0
    3.7622   -3.5119    2.5224 C   0  0  0  0  0
    3.1283   -2.3262    2.1695 C   0  0  0  0  0
   -2.2800    0.0092    0.6989 C   0  0  0  0  0
   -3.2374   -1.0683    0.1868 C   0  0  0  0  0
   -4.5805   -0.9316    0.8464 C   0  0  0  0  0
   -4.9106   -0.1288    1.7033 O   0  0  0  0  0
   -5.4577   -1.8525    0.3997 O   0  0  0  0  0
    1.2189    1.2596   -1.1888 H   0  0  0  0  0
    1.7286    2.1456    0.2257 H   0  0  0  0  0
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   -0.7150   -2.1081   -0.0895 H   0  0  0  0  0
    1.7093   -2.1948    0.0105 H   0  0  0  0  0
    1.1970   -1.1691   -1.2984 H   0  0  0  0  0
    6.8151   -0.2268    1.2658 H   0  0  0  0  0
    6.6648   -1.0605   -0.2719 H   0  0  0  0  0
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    3.6130    3.9654    3.4031 H   0  0  0  0  0
    6.6135    2.9220    0.5198 H   0  0  0  0  0
    5.6231   -4.5847    2.3939 H   0  0  0  0  0
    3.2420   -4.2811    3.0812 H   0  0  0  0  0
    2.0995   -2.1649    2.4810 H   0  0  0  0  0
   -2.7465    0.9858    0.5100 H   0  0  0  0  0
   -2.1717   -0.0760    1.7890 H   0  0  0  0  0
   -2.8611   -2.0695    0.4185 H   0  0  0  0  0
   -3.3699   -0.9699   -0.8961 H   0  0  0  0  0
   -6.2787   -1.6677    0.9025 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 12 13  2  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL359378

>  <PubChem CID>
10067598

>  <Formula>
C21H21FN2O3

>  <Molecular Weight>
368.408000

>  <IUPAC Name>
3-[4-(8-fluoro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1=C2C3=C(COC4=C2C=CC(=C4)F)N=CC=C3)CCC(=O)O

>  <Isomeric SMILES>
C1CN(CCC1=C2C3=C(COC4=C2C=CC(=C4)F)N=CC=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H21FN2O3/c22-15-3-4-17-19(12-15)27-13-18-16(2-1-8-23-18)21(17)14-5-9-24(10-6-14)11-7-20(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26)

>  <InChI Key>
ZSUHIYVESVSKJO-UHFFFAOYSA-N

