20923124
  -OEChem-04262417242D

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    6.2619    0.4214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    0.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -4.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -0.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7619   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6419    2.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -1.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    5.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2619    1.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -5.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -6.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -5.3308    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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
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  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 38  1  0  0  0  0
 10 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
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 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgQQQAAADAzB3gY+h5NIFAKoAzV3VHDCiDA3IiAI2Lu+bNgMZvrE9buUMahkxjHI6ced2QIOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O6S/c1-31-17-8-5-15(6-9-17)13-25-33(29,30)20-12-16(7-10-19(20)32-2)14-26-22(27)18-4-3-11-24-21(18)23(26)28/h3-12,25H,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JMIWJOQFEIWONN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
467.11510657

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.11510657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  20  8
10  28  8
12  14  8
12  19  8
13  14  8
13  16  8
16  21  8
17  20  8
17  24  8
19  21  8
23  26  8
23  27  8
24  25  8
25  28  8
26  29  8
27  30  8
29  31  8
30  31  8

$$$$