8901476
  -OEChem-05102421162D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6783   -2.4393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    0.1450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -3.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    2.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -0.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    2.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -2.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    1.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    2.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3148    3.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    4.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8901476

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgBwAAAHgQQQAAADAjB3gQygZLIEAqsAyVyVHDC8LBlCDgImJ04RMgIYDrg1RGUIYhghgDoiccYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N,4-dimethyl-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,4-dimethyl-2-[[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]methyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,4-dimethyl-2-[(1,1,3-triketo-1,2-benzothiazol-2-yl)methyl]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N3O4S2/c1-8-12(13(18)15-2)22-11(16-8)7-17-14(19)9-5-3-4-6-10(9)23(17,20)21/h3-6H,7H2,1-2H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AJBJWGHWCJXKQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
351.03474825

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)CN2C(=O)C3=CC=CC=C3S2(=O)=O)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)CN2C(=O)C3=CC=CC=C3S2(=O)=O)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.03474825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  11  8
10  15  8
11  16  8
15  17  8
16  18  8
17  18  8
19  20  8
2  14  8
2  20  8
8  14  8
8  19  8

$$$$