54197807
  -OEChem-04262409482D

 33 35  0     0  0  0  0  0  0999 V2000
    6.0812    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54197807

> <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>
AAADccB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gIyz7IIFgisA6TyTACD8KBnKjhImD22bNgIJrLitbuEcQhkwBHo+Ye4yPCOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[(6-oxidanyl-1,3-benzothiazol-2-yl)carbonyl]benzoate

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PNCBQRXCDHKZOV-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>
COC(=O)C1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)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  10  8
1  7  8
12  17  8
13  18  8
14  19  8
15  20  8
16  19  8
16  20  8
17  18  8
6  10  8
6  8  8
7  12  8
7  8  8
8  13  8
9  14  8
9  15  8

$$$$