6047
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  5  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6047

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGiIgLJjKCkROAcAEk0BEJmAeY2LGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WTDRDQBEARUVNC-LURJTMIESA-N

>  <PUBCHEM_XLOGP3>
-2.7

>  <PUBCHEM_EXACT_MASS>
197.068808

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
197.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.068808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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
11  14  8
13  14  8
7  5  5
8  10  8
8  9  8
9  11  8

$$$$
