24818838
  -OEChem-04262404052D

 46 49  0     0  0  0  0  0  0999 V2000
    8.8600   -3.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -4.3242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    3.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -4.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4800   -3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -2.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  8 20  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 31 32  2  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABgAAAAAAAAAAAAAAAAASIAAAAwQAAAAAAAAEABwAAAHgQYAAAADASF2AKzD4JABAqsAiPyPHCTGYHkKBBZiBkmiNgNJjqkfRqGOyKkwBEqqYeIwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-thiophenecarboxylic acid [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>E</I>)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(E)-(5-azanylidene-2-methylsulfonyl-7-oxidanylidene-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiophene-2-carboxylic acid [4-[(E)-(5-imino-7-keto-2-mesyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N4O6S3/c1-28-13-9-10(5-6-12(13)29-17(25)14-4-3-7-30-14)8-11-15(20)23-18(21-16(11)24)31-19(22-23)32(2,26)27/h3-9,20H,1-2H3/b11-8+,20-15?

> <PUBCHEM_IUPAC_INCHIKEY>
UTGDASUVEMUUHM-GEVAWUEVSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
490.00754770

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N4O6S3

> <PUBCHEM_MOLECULAR_WEIGHT>
490.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)S(=O)(=O)C)OC(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/2\C(=N)N3C(=NC2=O)SC(=N3)S(=O)(=O)C)OC(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.00754770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
18  21  8
18  22  8
21  23  8
22  26  8
23  24  8
24  26  8
28  30  8
3  28  8
3  32  8
30  31  8
31  32  8

$$$$