53359
  -OEChem-04242407062D

 38 39  0     0  0  0  0  0  0999 V2000
    5.4747    1.3392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437    3.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    2.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    2.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    0.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    1.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770    4.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHwQACAAADATB2BYyDsMABgCMAiDSCACCCAAgIAgIiACODIgOJiKEsTuEMChkwBGYqAeQwPAOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]-sulfanylidenemethyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbothioyl-methyl-amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LUBHDINQXIHVLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
357.06464897

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.06464897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  12  8
10  15  8
11  16  8
12  14  8
13  18  8
14  18  8
15  19  8
16  19  8
9  10  8
9  11  8
9  13  8

$$$$