6057
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  4  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6057

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
OUYCCCASQSFEME-QMMMGPOBSA-N

>  <PUBCHEM_XLOGP3>
-2.3

>  <PUBCHEM_EXACT_MASS>
181.073893

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
181.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)O)N)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.073893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
11  13  8
12  13  8
6  4  5
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
