20923125
  -OEChem-05102414362D

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M  END
> <PUBCHEM_COMPOUND_CID>
20923125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgQQQAAADAzB3gY+h5NIFAKoAzV3VHDCiDA3IiAI2Lu+bNgMZvrE9buUMahkxjHI6ced2QIOYAAAgAAAIADAAAEAAABAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O5S/c1-15-5-7-16(8-6-15)13-25-32(29,30)20-12-17(9-10-19(20)31-2)14-26-22(27)18-4-3-11-24-21(18)23(26)28/h3-12,25H,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJZWZQMCHQOEEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
451.12019195

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=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>
CC1=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>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.12019195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  15  8
15  21  8
16  19  8
16  23  8
18  21  8
22  24  8
22  25  8
23  26  8
24  29  8
25  30  8
26  28  8
27  29  8
27  30  8
9  19  8
9  28  8

$$$$