54439048
  -OEChem-04192400372D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54439048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyl3gKwz7IIFgisA6TyTAKD+aBlKjhImD12bNgMJrLktZ+GeSjkwBFI+YeY7CzOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxo-propoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(1,3-benzothiazol-2-ylthio)-2-oxopropoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanylidene-propoxy]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(1,3-benzothiazol-2-ylthio)-2-keto-propoxy]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4S2/c19-12(9-22-13-7-5-11(6-8-13)16(20)21)10-23-17-18-14-3-1-2-4-15(14)24-17/h1-8H,9-10H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WMTYBGUYCHOUFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
359.02860024

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)SCC(=O)COC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)SCC(=O)COC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.02860024

> <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>
1  12  8
1  8  8
13  17  8
13  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  20  8
21  22  8
21  23  8
7  12  8
7  9  8
8  15  8
8  9  8
9  16  8

$$$$