3551343
  -OEChem-05211301032D

 25 27  0     1  0  0  0  0  0999 V2000
    6.1391    0.1728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -1.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134   -1.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -0.7724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7183    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012   -2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    3.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    2.7486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -2.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656   -2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028   -1.9215    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 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3551343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAFgB8AAAHgQAAAAACAiF1gKz2LcMFAioASXyfACC0C1hErAJmCEwdJiIaK7ImZGUIAhqpQLIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1-oxothiazolo[3,2-a]benzimidazole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-oxo-2-thiazolo[3,2-a]benzimidazolecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 1-oxo-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-oxidanylidene-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ketothiazolo[3,2-a]benzimidazole-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2O3S/c1-16-10(15)8-9(14)13-7-5-3-2-4-6(7)12-11(13)17-8/h2-5,8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAGLRHBAYYNHKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
248.025563

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.25782

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1C(=O)N2C3=CC=CC=C3N=C2S1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1C(=O)N2C3=CC=CC=C3N=C2S1

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.025563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
5  8  8
5  9  8
6  11  8
6  9  8
7  13  3
8  11  8
8  12  8

$$$$