9307
  -OEChem-05072405322D

 28 28  0     1  0  0  0  0  0999 V2000
    2.8660   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -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
    5.4641   -0.6550    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
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    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
    4.3860    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  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 14  2  0  0  0  0
  7  5  1  1  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  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 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAYyDoBABgCIAiDSCAACCAAgIAAIiIGGiIgPJjKGsRuAcCMk0BELuAeY2LGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxy-3-methoxy-phenyl)propanoic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-methoxy-4-oxidanyl-phenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxy-3-methoxy-phenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3>
-2.4

> <PUBCHEM_EXACT_MASS>
211.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
211.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC(C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.08445790

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
7  5  5
8  10  8
8  9  8
9  11  8

$$$$