20923188
  -OEChem-04192418042D

 50 53  0     0  0  0  0  0  0999 V2000
    6.2619   -0.4446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    4.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -4.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -1.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -3.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -2.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -5.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -3.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -5.3117    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
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgQQQAAADAzB3gY+h5NIFAKoAzV3VHDCiDA3IiAI2Lu+bNgMZvrE9buUMahkxjHI6ced2QIOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O5S/c1-30-18-10-9-16(14-25-21(26)17-8-5-11-23-20(17)22(25)27)12-19(18)31(28,29)24-13-15-6-3-2-4-7-15/h2-12,24H,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJCCMZITNBEXBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
437.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  13  8
11  18  8
12  13  8
12  17  8
15  19  8
15  22  8
17  20  8
18  20  8
22  24  8
23  26  8
23  27  8
24  25  8
26  29  8
27  30  8
29  31  8
30  31  8
9  19  8
9  25  8

$$$$