42614049
  -OEChem-04282423272D

 26 28  0     0  0  0  0  0  0999 V2000
    7.3424   -1.2272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    1.3328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9852    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    2.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711    2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    1.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0460   -1.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 16 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42614049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzuABgAAAAAAAAAAAAAAAAASAAAAAsWAAAAAAAAFix+AAAHgQQCAAACAgB1gCD+bLIEgisAQfwfACD8K1nGDgBmDWgXNiIZnrg1LGUUYxsxSPo2Wa8EQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylsulfanyl-2,4-dioxo-1H-thieno[3,2-g]pteridine-7-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(methylthio)-2,4-dioxo-1H-thieno[3,2-g]pteridine-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methylsulfanyl-2,4-dioxo-1<I>H</I>-thieno[3,2-g]pteridine-7-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-methylsulfanyl-2,4-dioxo-1H-thieno[3,2-g]pteridine-7-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfanyl-2,4-bis(oxidanylidene)-1H-thieno[3,2-g]pteridine-7-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-diketo-6-(methylthio)-1H-thieno[3,2-g]pteridine-7-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6N4O4S2/c1-19-4-2-8(20-5(4)9(16)17)12-6-3(11-2)7(15)14-10(18)13-6/h1H3,(H,16,17)(H2,12,13,14,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
RXUMDCKGBHBMTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
309.98304703

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=C(SC2=C1N=C3C(=N2)NC(=O)NC3=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=C(SC2=C1N=C3C(=N2)NC(=O)NC3=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.98304703

> <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  12  8
1  16  8
10  17  8
10  18  8
11  12  8
11  14  8
13  15  8
13  17  8
14  16  8
7  11  8
7  13  8
8  12  8
8  15  8
9  15  8
9  18  8

$$$$
