42614050
  -OEChem-04282423232D

 31 33  0     1  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
    9.4260    0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260   -1.2885    0.0000 O   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
    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
    7.9260   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -0.4225    0.0000 C   0  0  3  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
    7.3424    0.3823    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
    4.6641   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -1.2885    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
    6.9852    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -0.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434   -1.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336   -1.8991    0.0000 H   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
   10.0460    0.4436    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
   10.7360   -1.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42614050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABgAAAAAAAAAAAAAAAAASAAAAAsWAAAAAAAAFix+AAAHgQQCAAACByh1gKD8bLIEgisAQdwdACD8K1nGDgBmDWgXNiJdmrg0LGUUIxsxSPp2GewUAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(1,2-dihydroxyethyl)-6-methylsulfanyl-1H-thieno[3,2-g]pteridine-2,4-dione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(1,2-dihydroxyethyl)-6-methylsulfanyl-1<I>H</I>-thieno[3,2-g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
7-(1,2-dihydroxyethyl)-6-methylsulfanyl-1H-thieno[3,2-g]pteridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[1,2-bis(oxidanyl)ethyl]-6-methylsulfanyl-1H-thieno[3,2-g]pteridine-2,4-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N4O4S2/c1-20-7-4-10(21-6(7)3(17)2-16)13-8-5(12-4)9(18)15-11(19)14-8/h3,16-17H,2H2,1H3,(H2,13,14,15,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LNVKHOHWZGZHHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
326.01434716

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

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

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

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.01434716

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
10  19  8
10  20  8
11  14  8
13  14  8
13  15  8
16  17  8
16  19  8
12  3  3
7  13  8
7  16  8
8  15  8
8  17  8
9  17  8
9  20  8

$$$$
