4443737
  -OEChem-05231321442D

 30 31  0     0  0  0  0  0  0999 V2000
    7.2764    0.4324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.0063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600    0.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.1276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3600   -1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.1771    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523   -0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426    0.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969    1.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1700    1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230    1.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  CHG  4   7  -1   9  -1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
4443737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOYBgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQEAAAACAih1hIyybIYVAitASTyTwSD8KBjCjggmDywZJoKICLg0fGHJAxggAD4yAcQAAAAAAgAACQAAQAAEAAASAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 7-nitro-3-oxido-5-(trifluoromethylsulfanyl)-1,3-benzothiazol-3-ium-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-nitro-3-oxido-5-(trifluoromethylthio)-1,3-benzothiazol-3-ium-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 7-nitro-3-oxido-5-(trifluoromethylsulfanyl)-1,3-benzothiazol-3-ium-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 7-nitro-3-oxidanidyl-5-(trifluoromethylsulfanyl)-1,3-benzothiazol-3-ium-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-nitro-3-oxido-5-(trifluoromethylthio)-1,3-benzothiazol-3-ium-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7F3N2O5S2/c1-2-21-10(17)9-15(18)6-3-5(23-11(12,13)14)4-7(16(19)20)8(6)22-9/h3-4H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SKTVKDKAGYJPQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
367.974848

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7F3N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.30889

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=[N+](C2=CC(=CC(=C2S1)[N+](=O)[O-])SC(F)(F)F)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=[N+](C2=CC(=CC(=C2S1)[N+](=O)[O-])SC(F)(F)F)[O-]

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.974848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1  14  8
1  17  8
11  13  8
11  17  8
13  14  8
13  16  8
14  15  8
15  19  8
16  18  8
18  19  8

$$$$