12998164
  -OEChem-05251310532D

 27 28  0     1  0  0  0  0  0999 V2000
    7.2566    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5490    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -0.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12998164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEABAAAAHgAQCAAADSjBmAQwyIJAAgCoAjTzTACCAAAgAgAIiIGwZIgKIDKAkZGAYABkkAAIyAeYyPCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6-7,9H,5,12H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
RDTOURARQPNLFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
204.089878

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22518

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(C=N2)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(C=N2)CC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.089878

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  14  8
12  15  8
14  15  8
8  4  3
5  6  3
7  10  8
7  11  8

$$$$