
 CHEMBL1632170

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.3318   -5.9818   -1.4487 C   0  0  0  0  0
   -4.5282   -7.1171   -2.0652 C   0  0  0  0  0
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    0.9517   -4.7597   -1.6253 O   0  0  0  0  0
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    0.1042    0.7016    0.2492 C   0  0  0  0  0
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   -1.6627    4.1773    2.0346 O   0  0  0  0  0
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   -4.7563   -7.2198   -3.1321 H   0  0  0  0  0
   -4.7505   -8.0619   -1.5589 H   0  0  0  0  0
   -3.1180   -9.6505   -2.6995 H   0  0  0  0  0
   -0.9880  -10.8862   -2.9990 H   0  0  0  0  0
    1.1814   -9.7448   -2.6882 H   0  0  0  0  0
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   -2.1680   -0.6684    0.7606 H   0  0  0  0  0
    0.7558    1.5747    0.3608 H   0  0  0  0  0
    0.1848    0.1270    1.1806 H   0  0  0  0  0
    0.6852    0.5241   -1.8149 H   0  0  0  0  0
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   -2.8736    2.1509    0.9425 H   0  0  0  0  0
   -1.2074    5.0329    1.8834 H   0  0  0  0  0
  1 13  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 11  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1632170

>  <PubChem CID>
53324017

>  <Formula>
C20H25N3O4

>  <Molecular Weight>
371.437000

>  <IUPAC Name>
2-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]acetic acid

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2C3=CC=CC=C3C(=C2OC1)C(=O)NCC4CCN(CC4)CC(=O)O

>  <Isomeric SMILES>
C1CN2C3=CC=CC=C3C(=C2OC1)C(=O)NCC4CCN(CC4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H25N3O4/c24-17(25)13-22-9-6-14(7-10-22)12-21-19(26)18-15-4-1-2-5-16(15)23-8-3-11-27-20(18)23/h1-2,4-5,14H,3,6-13H2,(H,21,26)(H,24,25)

>  <InChI Key>
CQQGZORMCSTHHL-UHFFFAOYSA-N

