119802
  -OEChem-04131210272D

 31 32  0     1  0  0  0  0  0999 V2000
    2.8660   -0.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.8047    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9939   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354   -0.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029   -2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740    0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747   -0.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119802

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCzBngY+zvLJlgCoAzT3TACCiCAxIiAI2aG+bJgOJvLEsZuEcChk0BHI6Ae42fKOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(5-methoxy-1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/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)

> <PUBCHEM_IUPAC_INCHIKEY>
KVNPSKDDJARYKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
234.100442

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.25116

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
88.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.100442

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  3
12  14  8
13  15  8
14  15  8
4  11  8
4  9  8
6  11  8
6  8  8
8  12  8
8  9  8
9  13  8

$$$$