648002
  -OEChem-05062423442D

 30 32  0     0  0  0  0  0  0999 V2000
    5.2619   -1.6756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    1.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    3.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    4.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    4.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    3.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
648002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQQAAADAiB3gQzwZLAAACsAyVzdACDABEnEgAJmLWodNgIYDrA3ZGUIYxglADIyUccgwAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(m-tolyl)-7-oxo-4H-isothiazolo[4,3-d]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methylphenyl)-7-oxo-4H-isothiazolo[4,3-d]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methylphenyl)-7-oxo-4<I>H</I>-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-methylphenyl)-7-oxo-4H-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylphenyl)-7-oxidanylidene-4H-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-keto-N-(m-tolyl)-4H-isothiazolo[4,3-d]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10N4O2S/c1-7-3-2-4-8(5-7)16-13(19)11-9-10(17-20-11)12(18)15-6-14-9/h2-6H,1H3,(H,16,19)(H,14,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBNUTZPFSZMFFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
286.05244675

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
286.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C3C(=NS2)C(=O)N=CN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC(=O)C2=C3C(=NS2)C(=O)N=CN3

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.05244675

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  6  8
1  9  8
10  16  8
11  14  8
11  15  8
13  14  8
13  17  8
15  18  8
17  18  8
5  19  8
5  8  8
6  10  8
7  16  8
7  19  8
8  10  8
8  9  8

$$$$