
 CHEMBL358348

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7732    1.2633   -0.2396 C   0  0  0  0  0
   -0.6959    1.2226    0.2169 C   0  0  0  0  0
   -1.4187    0.0249   -0.2654 N   0  0  0  0  0
   -0.6818   -1.2113    0.0901 C   0  0  0  0  0
    0.7866   -1.1937   -0.3663 C   0  0  0  0  0
    1.4947    0.0103    0.2319 C   0  0  0  0  0
    2.5811   -0.0174    1.0491 C   0  0  0  0  0
    3.2219    1.2528    1.4598 C   0  0  0  0  0
    2.6377    2.1251    2.3859 C   0  0  0  0  0
    3.3046    3.2905    2.7610 C   0  0  0  0  0
    4.5638    3.5754    2.2295 C   0  0  0  0  0
    5.1627    2.6934    1.3261 C   0  0  0  0  0
    4.4955    1.5261    0.9369 C   0  0  0  0  0
    5.1150    0.5265   -0.0077 C   0  0  0  0  0
    5.5558   -0.6614    0.6517 O   0  0  0  0  0
    4.6361   -1.5109    1.2160 C   0  0  0  0  0
    5.2175   -2.7082    1.6618 C   0  0  0  0  0
    4.4640   -3.6731    2.3293 C   0  0  0  0  0
    3.1181   -3.4415    2.5813 C   0  0  0  0  0
    2.5274   -2.2531    2.1492 C   0  0  0  0  0
    3.2607   -1.2878    1.4295 C   0  0  0  0  0
   -2.7864   -0.0477    0.2937 C   0  0  0  0  0
   -3.7152    1.0593   -0.2060 C   0  0  0  0  0
   -5.0984    0.8539    0.3451 C   0  0  0  0  0
   -5.4081    0.2430    1.3542 O   0  0  0  0  0
   -6.0377    1.4848   -0.3868 O   0  0  0  0  0
    0.8204    1.3110   -1.3359 H   0  0  0  0  0
    1.2271    2.1918    0.1138 H   0  0  0  0  0
   -1.1792    2.1249   -0.1736 H   0  0  0  0  0
   -0.7335    1.2776    1.3132 H   0  0  0  0  0
   -0.7187   -1.3782    1.1752 H   0  0  0  0  0
   -1.1725   -2.0684   -0.3877 H   0  0  0  0  0
    1.2554   -2.1478   -0.1169 H   0  0  0  0  0
    0.8322   -1.1249   -1.4617 H   0  0  0  0  0
    1.6665    1.8957    2.8181 H   0  0  0  0  0
    2.8500    3.9703    3.4752 H   0  0  0  0  0
    5.0856    4.4794    2.5311 H   0  0  0  0  0
    6.1536    2.9188    0.9398 H   0  0  0  0  0
    6.0045    0.9719   -0.4694 H   0  0  0  0  0
    4.4494    0.2806   -0.8452 H   0  0  0  0  0
    6.2789   -2.8805    1.4978 H   0  0  0  0  0
    4.9350   -4.5911    2.6699 H   0  0  0  0  0
    2.5294   -4.1753    3.1250 H   0  0  0  0  0
    1.4816   -2.0748    2.3902 H   0  0  0  0  0
   -2.7500   -0.0426    1.3913 H   0  0  0  0  0
   -3.2334   -1.0086    0.0046 H   0  0  0  0  0
   -3.7623    1.0335   -1.3006 H   0  0  0  0  0
   -3.3792    2.0492    0.1144 H   0  0  0  0  0
   -6.8774    1.2921    0.0818 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  4  1  0  0  0
  3 22  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
  5 34  1  0  0  0
  6  7  2  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL358348

>  <PubChem CID>
9928321

>  <Formula>
C22H23NO3

>  <Molecular Weight>
349.430000

>  <IUPAC Name>
3-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1=C2C3=CC=CC=C3COC4=CC=CC=C42)CCC(=O)O

>  <Isomeric SMILES>
C1CN(CCC1=C2C3=CC=CC=C3COC4=CC=CC=C42)CCC(=O)O

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

>  <InChI Key>
AEDHFDGZXSBAST-UHFFFAOYSA-N

