11646094
  -OEChem-05102406492D

 32 34  0     0  0  0  0  0  0999 V2000
   10.7846    0.3457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    2.7131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -2.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    0.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    0.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144    0.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205   -1.1993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -2.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -1.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -2.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4562   -1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 30  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11646094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsYBAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHwQQAAAADAiBnhAz8LLIEACsAydydACCgC0nEikBmCGwdNiIYOrA0fGUJIholQLIyGcQgAAOCACAQAQCACAQAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoro-N-(7-methyl-4-oxo-2-thioxo-1H-benzo[g]pteridin-8-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoro-<I>N</I>-(7-methyl-4-oxo-2-sulfanylidene-1<I>H</I>-benzo[g]pteridin-8-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoro-N-(7-methyl-4-oxo-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)-N-(7-methyl-4-oxidanylidene-2-sulfanylidene-1H-benzo[g]pteridin-8-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoro-N-(4-keto-7-methyl-2-thioxo-1H-benzo[g]pteridin-8-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8F3N5O2S/c1-4-2-6-7(3-5(4)19-11(23)13(14,15)16)18-9-8(17-6)10(22)21-12(24)20-9/h2-3H,1H3,(H,19,23)(H2,18,20,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JAXKSNSYGBMZPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
355.03508017

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8F3N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
355.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1NC(=O)C(F)(F)F)N=C3C(=N2)C(=O)NC(=S)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1NC(=O)C(F)(F)F)N=C3C(=N2)C(=O)NC(=S)N3

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.03508017

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  18  8
10  22  8
11  21  8
11  22  8
12  13  8
12  16  8
13  17  8
14  15  8
14  16  8
15  17  8
18  19  8
19  21  8
7  13  8
7  18  8
8  12  8
8  19  8

$$$$