20923121
  -OEChem-05092419482D

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    6.2619   -0.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3958   -0.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    4.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -4.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2619    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    3.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5594   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631    3.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -2.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -4.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -5.3167    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 18  1  0  0  0  0
  2 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
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 10 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20923121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB8AAAHgQQQAAADAzh3gY+h5NIFEKoA7131HDCiDA3IiAI2Lu+bNgOZvrE9buXOajkxjHI6ced2QIOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-<I>N</I>-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O6S/c1-28-16-7-6-13(10-17(16)30(26,27)22-11-14-4-3-9-29-14)12-23-19(24)15-5-2-8-21-18(15)20(23)25/h2-10,22H,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VCKGTDUIJFMUDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
427.08380644

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.08380644

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  26  8
12  14  8
12  19  8
13  14  8
13  18  8
16  20  8
16  23  8
18  21  8
19  21  8
23  25  8
24  27  8
25  26  8
27  29  8
29  30  8
7  24  8
7  30  8

$$$$