439280
  -OEChem-05302104222D

 28 29  0     1  0  0  0  0  0999 V2000
    2.5369   -0.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    0.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    0.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    0.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449    0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -0.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  9  5  1  1  0  0  0
  5 25  1  0  0  0  0
  5 26  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  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCzBngQ8zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKJvLCkZOEcAhk0BHI2Ae42fKOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(5-hydroxy-1<I>H</I>-indol-3-yl)propanoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LDCYZAJDBXYCGN-VIFPVBQESA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
220.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
99.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  13  8
12  14  8
13  15  8
14  15  8
4  10  8
4  11  8
9  5  5
6  11  8
6  8  8
8  10  8
8  12  8

$$$$
