20923126
  -OEChem-04252409462D

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    6.2619   -1.3106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2619   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -2.1767    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    2.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.1767    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.2619    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -1.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -2.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -3.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -3.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -4.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9519   -0.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6419    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8819   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631    1.3435    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 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
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  7 10  1  0  0  0  0
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  9 30  2  0  0  0  0
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 10 15  1  0  0  0  0
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 12 34  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 19  2  0  0  0  0
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 18 21  1  0  0  0  0
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 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 48  1  0  0  0  0
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 28 29  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20923126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQAQAAADCzB3gY+h5MIFAKoAzV3VHDCiDA3IiAI2Du+bNgMZvrE9buUMahkxjHI6ced2QIOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[4-methoxy-3-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_NAME>
6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonyl-phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-methoxy-3-(2-methylpiperidino)sulfonyl-benzyl]pyrrolo[3,4-b]pyridine-5,7-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-15(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BKSSUWJVUFJNKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
429.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.13584202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  3
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
21  22  8
25  26  8
25  28  8
28  29  8
29  30  8
9  26  8
9  30  8

$$$$