129677
  -OEChem-04192414262D

 28 28  0     1  0  0  0  0  0999 V2000
    5.1350    3.2710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550    0.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  8  7  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQCAAADIyBmBAwDoBAAgCIAiDSCAACAAAgIAAIiAGGiIgLJjKCkROAcAEk0BEJmAeY2PGOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoropropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoropropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3-difluoropropanoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3,3-difluoro-2-protocatechuyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11F2NO4/c11-8(12)10(13,9(16)17)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2,(H,16,17)/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZVHHLNLLVICFA-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
247.06561416

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11F2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
247.19

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.06561416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8
8  7  6

$$$$