676157
  -OEChem-05302104242D

 26 27  0     1  0  0  0  0  0999 V2000
    6.6353    0.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5985    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
    5.9674    0.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1567    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
    2.0000   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADBzhngY8yPLJkgCoAzT3TAKCgCAxAiAI2aF4ZJgJMPLAkZGEYAhk0AHJyAe42fOOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-hydroxy-3-(1<I>H</I>-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(1H-indol-3-yl)-2-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XGILAAMKEQUXLS-JTQLQIEISA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
205.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
205.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
9  1  5
11  13  8
12  14  8
13  14  8
4  10  8
4  8  8
5  10  8
5  7  8
7  11  8
7  8  8
8  12  8

$$$$
