4142737
  -OEChem-06191313052D

 26 26  0     1  0  0  0  0  0999 V2000
    2.0000    1.1900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4142737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQCAAADSjBmBQwCIBAAgCIAiDSCAACAAAgAAAIiIGAAIgKIDKAkRGAYAAkkAAIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-4,4,4-trifluoro-3-phenyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-4,4,4-trifluoro-3-phenylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-4,4,4-trifluoro-3-phenylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4,4,4-tris(fluoranyl)-3-phenyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-4,4,4-trifluoro-3-phenyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10F3NO2/c11-10(12,13)7(8(14)9(15)16)6-4-2-1-3-5-6/h1-5,7-8H,14H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
HCFBWJOBUKKGCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
233.066363

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
233.18711

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C(C(=O)O)N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.066363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  8
12  15  8
14  16  8
15  16  8
7  17  3
8  18  3
9  11  8
9  12  8

$$$$