38853
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    6.0010    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
38853

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
246

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADIyBmAAyDoBAAgCIAiDSCAACAAAgIAAIiAGGiIgLJjKCkROAcAEk0BEJmAeY2PGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]-2-methyl-propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CJCSPKMFHVPWAR-JTQLQIEISA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
211.084458

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
211.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.084458

>  <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>
11  13  8
12  14  8
13  15  8
14  15  8
6  5  5
8  11  8
8  12  8

$$$$
