54559524
  -OEChem-05052411342D

 35 37  0     0  0  0  0  0  0999 V2000
    5.5443    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.8660    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 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
54559524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gIyz7IIFgisAyTyTACD+KBlKjhImD027NgNJrLktZuEcSpmwBnq+Ye42DOOQMAABgAAQQCBgAAMAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4S/c1-20-12-7-11-14(8-13(12)21-2)22-15(17-11)9-3-5-10(6-4-9)16(18)19/h3-8H,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZPOJDTDQUGDGJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
315.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=C(S2)C3=CC=C(C=C3)C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=C(S2)C3=CC=C(C=C3)C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.05652907

> <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  15  8
10  16  8
11  13  8
12  14  8
13  14  8
15  18  8
16  19  8
17  18  8
17  19  8
6  8  8
6  9  8
7  11  8
7  8  8
8  12  8

$$$$