-OEChem-04131210272D

 17 18  0     1  0  0  0  0  0999 V2000
    1.7600   -2.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -4.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300   -2.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300   -3.4100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9300   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
114917921

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20209614

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
InChI=1/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
KVNPSKDDJARYKK-UHFFFAOYSA-

> <PUBCHEM_XREF_EXT_ID>
20209614

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20209614

> <PUBCHEM_CID_ASSOCIATIONS>
119802  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$