
 CHEMBL1277312

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.0943    0.1835    1.3012 C   0  0  0  0  0
    1.2302    0.1432    2.0524 C   0  0  0  0  0
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    0.2836   -0.2350   -0.1201 C   0  0  0  0  0
   -0.7479    0.1351   -1.0982 N   0  0  0  0  0
   -0.5181   -0.5077   -2.4126 C   0  0  0  0  0
   -1.5144   -1.6223   -2.0453 C   0  0  0  0  0
   -1.9841   -0.6634   -0.9380 C   0  0  0  0  0
   -2.5471   -2.0438   -3.1066 C   0  0  0  0  0
   -3.7447   -1.7913   -3.1558 O   0  0  0  0  0
   -2.0175   -2.8244   -4.0810 O   0  0  0  0  0
    3.4377   -0.5181    0.9838 C   0  0  0  0  0
    4.2032   -0.6393    2.2715 C   0  0  0  0  0
    4.0984   -1.7522    3.1122 C   0  0  0  0  0
    4.8178   -1.7957    4.3092 C   0  0  0  0  0
    5.6517   -0.7351    4.6676 C   0  0  0  0  0
    5.7696    0.3711    3.8280 C   0  0  0  0  0
    5.0330    0.4150    2.6466 C   0  0  0  0  0
    5.2060    1.4709    1.7895 O   0  0  0  0  0
    4.1456    2.3464    1.7134 C   0  0  0  0  0
    4.5109    3.6794    1.9706 C   0  0  0  0  0
    3.5685    4.6998    1.9259 C   0  0  0  0  0
    2.2547    4.3931    1.6097 C   0  0  0  0  0
    1.8934    3.0708    1.3319 C   0  0  0  0  0
    2.8250    2.0044    1.3605 C   0  0  0  0  0
   -0.5237    1.1909    1.3245 H   0  0  0  0  0
   -0.8233   -0.4922    1.7595 H   0  0  0  0  0
    1.3850   -0.8891    2.3890 H   0  0  0  0  0
    1.1970    0.7641    2.9544 H   0  0  0  0  0
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    1.3721    1.5506   -0.7253 H   0  0  0  0  0
    0.4999   -1.3128   -0.1306 H   0  0  0  0  0
    0.5005   -0.8488   -2.6265 H   0  0  0  0  0
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    4.1497   -0.3070    0.1733 H   0  0  0  0  0
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    4.7301   -2.6597    4.9633 H   0  0  0  0  0
    6.2139   -0.7743    5.5968 H   0  0  0  0  0
    6.4278    1.1932    4.0917 H   0  0  0  0  0
    5.5432    3.9146    2.2187 H   0  0  0  0  0
    3.8590    5.7247    2.1368 H   0  0  0  0  0
    1.5043    5.1786    1.5707 H   0  0  0  0  0
    0.8516    2.8903    1.0782 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3 13  1  0  0  0
  3 26  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  9  1  0  0  0
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  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1277312

>  <PubChem CID>
25184832

>  <Formula>
C22H23NO3

>  <Molecular Weight>
349.430000

>  <IUPAC Name>
1-spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-ylazetidine-3-carboxylic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2(CC1N3CC(C3)C(=O)O)CC4=CC=CC=C4OC5=CC=CC=C25

>  <Isomeric SMILES>
C1CC2(CC1N3CC(C3)C(=O)O)CC4=CC=CC=C4OC5=CC=CC=C25

>  <InChI Std. ID>
InChI=1S/C22H23NO3/c24-21(25)16-13-23(14-16)17-9-10-22(12-17)11-15-5-1-3-7-19(15)26-20-8-4-2-6-18(20)22/h1-8,16-17H,9-14H2,(H,24,25)

>  <InChI Key>
IRGGYSVFJCBILG-UHFFFAOYSA-N

