20970028
  -OEChem-05092405352D

 42 44  0     0  0  0  0  0  0999 V2000
    8.2619    0.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500   -0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969    0.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1700    0.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    1.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0444    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  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20970028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHwQQQAAADCjB3gw+gZNIEAKoAzV3VHDCgDA3AiAI2Lm4ZNgIYPrA1bGUIYhgliDIyccdiQAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-isopropyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-5-fluoro-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-<I>N</I>-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluoranyl-N-propan-2-yl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-isopropyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN3O4S/c1-10(2)20-26(24,25)14-8-12(18)6-5-11(14)9-21-16(22)13-4-3-7-19-15(13)17(21)23/h3-8,10,20H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YTBXGTPTMVIZEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
377.08455534

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NS(=O)(=O)C1=C(C=CC(=C1)F)CN2C(=O)C3=C(C2=O)N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NS(=O)(=O)C1=C(C=CC(=C1)F)CN2C(=O)C3=C(C2=O)N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.08455534

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
10  16  8
12  18  8
16  22  8
17  19  8
17  24  8
18  23  8
22  23  8
24  25  8
25  26  8
9  19  8
9  26  8

$$$$