129051182
  -OEChem-06202408572D

 25 25  0     0  0  0  0  0  0999 V2000
    2.0000   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMYAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwIQCAAADAuBmFAwyILAAgCIAiXSWACCAAAlAgAAiAEAbMhIJjLAlZHEcQhk1AHI2Ye8yGCOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-chloroacetyl)amino]-5-(trifluoromethyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-chloro-1-oxoethyl)amino]-5-(trifluoromethyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2-chloroacetyl)amino]-5-(trifluoromethyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2-chloroacetyl)amino]-5-(trifluoromethyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-chloranylethanoylamino)-5-(trifluoromethyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-chloroacetyl)amino]-5-(trifluoromethyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7ClF3NO3/c11-4-8(16)15-7-2-5(9(17)18)1-6(3-7)10(12,13)14/h1-3H,4H2,(H,15,16)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VGXWNCVOUSWYED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
281.0066553

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7ClF3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
281.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1C(F)(F)F)NC(=O)CCl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1C(F)(F)F)NC(=O)CCl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.0066553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  8
10  14  8
12  13  8
12  14  8
9  11  8
9  13  8

$$$$
