1309172
  -OEChem-06201306582D

 44 47  0     0  0  0  0  0  0999 V2000
    4.6783   -2.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491    2.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0887    3.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2525    1.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    0.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   -0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    0.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739    3.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7558    2.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1309172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAEABUAAAHgQQQAAADAyB2AAzz4LABAKoAibyaHDCCBAlIgAJiBkmbNgMJrLEvZuGOyjk0BHI6Ye4yKCOgEAAAAAUAAAAgAAAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylbenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzoic acid [4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] ester

> <PUBCHEM_IUPAC_NAME>
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]phenyl] 2-methylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbenzoic acid [4-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O4S/c1-14-6-2-3-7-17(14)21(24)27-16-12-10-15(11-13-16)22-20-18-8-4-5-9-19(18)28(25,26)23-20/h2-13H,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
FDHQPFMUZKSPSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
392.083078

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.42774

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)NC3=NS(=O)(=O)C4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)NC3=NS(=O)(=O)C4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
93.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.083078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
13  16  8
13  17  8
14  15  8
16  19  8
17  20  8
18  19  8
18  20  8
21  22  8
21  24  8
22  25  8
24  27  8
25  28  8
27  28  8
8  11  8
8  9  8
9  12  8

$$$$