168268674
  -OEChem-06192423322D

 26 26  0     0  0  0  0  0  0999 V2000
    3.5981    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    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   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    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    1.2500    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    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  3  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 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQCAAADAiBmBAwyILAAgCYBiXSWACCAAAlAgAAiAEAbMgIpjLAlZGEcQhk1AHI2Ye8yGCOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7F3N2O3/c12-11(13,14)7-3-6(10(18)19)4-8(5-7)16-9(17)1-2-15/h3-5H,1H2,(H,16,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AMFADPLZWZDCLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
272.04087658

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
272.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C=C1C(F)(F)F)NC(=O)CC#N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C=C1C(F)(F)F)NC(=O)CC#N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.04087658

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

$$$$
