53896427
  -OEChem-04252401192D

 33 35  0     0  0  0  0  0  0999 V2000
    6.4103    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53896427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gIyz7IIFgisA6TyTACD+KBnKjhImD22bNgMJrLktbuEcShkwBHo+Ye4yPCOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(6-methoxy-1,3-benzothiazol-2-yl)-oxomethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(6-methoxy-1,3-benzothiazol-2-yl)carbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO4S/c1-21-11-6-7-12-13(8-11)22-15(17-12)14(18)9-2-4-10(5-3-9)16(19)20/h2-8H,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HTZXIABHLHMDQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
313.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
313.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.04087901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  7  8
1  9  8
10  16  8
10  17  8
11  14  8
13  15  8
14  15  8
16  19  8
17  20  8
18  19  8
18  20  8
6  8  8
6  9  8
7  11  8
7  8  8
8  13  8

$$$$