23497
  -OEChem-05042420132D

 28 28  0     1  0  0  0  0  0999 V2000
    6.0010    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.6550    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 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  7  5  1  1  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  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 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23497

> <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>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAYyDoBABgCIAiDSCAACAAAgIAAIiIGGiIgLJjKCkROBcAEk0BEJmAeY2LGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XBBDACCLCFWBSI-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
211.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
211.21

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

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

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
7  5  5
8  10  8
8  9  8
9  12  8

$$$$