20923170
  -OEChem-04252408552D

 56 59  0     1  0  0  0  0  0999 V2000
    6.2619   -0.8776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    4.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7619   -3.4757    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2619   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -4.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.4757    0.0000 C   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
    6.7619    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -4.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -2.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542   -1.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -4.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -4.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368   -3.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368   -3.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542   -4.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -4.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -3.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.8544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
783

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBwAAAHgQQQAAADSzB3gY+h5NIFAKoAzV3VHDCiDA3IiAI2Lu+bNgMZvrE9buUMahk1jHI6ced2QIOIAAAgAAAIABAAAEAAARAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-<I>N</I>-(2-methylcyclohexyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O5S/c1-14-6-3-4-8-17(14)24-31(28,29)19-12-15(9-10-18(19)30-2)13-25-21(26)16-7-5-11-23-20(16)22(25)27/h5,7,9-12,14,17,24H,3-4,6,8,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VPRJZSXSPJMNAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
443.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCC1NS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCC1NS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.15149208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  16  3
17  18  8
17  19  8
18  20  8
19  22  8
20  23  8
22  23  8
26  27  8
26  29  8
29  30  8
30  31  8
10  7  3
9  27  8
9  31  8

$$$$