20939726
  -OEChem-05132422162D

 52 56  0     1  0  0  0  0  0999 V2000
    4.6660    2.1136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1136    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -1.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -4.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    5.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -4.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -5.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -5.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7441    5.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0690    0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2631   -0.6964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0181   -4.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081   -5.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    1.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5881   -5.6852    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
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  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 24  2  0  0  0  0
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  9 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20939726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
861

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix0AAAHgQAQAAADAzh3gY+x5MIFAKoAzV3VHDCiDA3IiAI2Du/bNgOZvrE9buXOajkxjHY6ced2QIOIAAAgAAAMABAAAEAAABgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_NAME>
6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-benzyl]pyrrolo[3,4-b]pyridine-5,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N3O6S/c1-31-19-9-8-15(14-25-22(27)16-5-4-10-24-21(16)23(25)28)13-20(19)33(29,30)26-11-12-32-18-7-3-2-6-17(18)26/h2-10,13H,11-12,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IPVIMXODZXLDKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
465.09945651

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)N4CCOC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)N4CCOC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.09945651

> <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  27  8
10  33  8
12  17  8
12  19  8
13  16  8
13  20  8
15  17  8
15  21  8
16  23  8
19  22  8
20  28  8
21  22  8
23  29  8
26  27  8
26  30  8
28  29  8
30  31  8
31  33  8

$$$$