16097721
  -OEChem-05062422482D

 47 50  0     1  0  0  0  0  0999 V2000
    3.8000    1.9230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619    2.8870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -2.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4230    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061   -1.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5619    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445   -0.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719   -0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519    2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6819    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16097721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix9AAAHwQASAAADAzBngy+xvMIEgKoAzV3VHSCgCA1YiAI2CE9bNgKJvbS1dOEdUhm5hHY2Qe8yPCOyEADQAQaEACQgAaACDQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6<I>H</I>-pyrrolo[3,4-g]quinolin-5-yl]-<I>N</I>-methylmethanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[7-[(4-fluorophenyl)methyl]-9-oxidanyl-8-oxidanylidene-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[7-(4-fluorobenzyl)-9-hydroxy-8-keto-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RJWBOLLTMJMYNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
415.10020540

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.10020540

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
12  16  8
13  15  8
15  18  8
15  20  8
16  18  8
19  25  8
19  26  8
20  23  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
9  18  8
9  24  8

$$$$