20970002
  -OEChem-05142414182D

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    4.9889    0.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6783    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20970002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBwAAAHgQQQAAADCzB3gY+h5NIFAKoAzV3VHDCiDA3IiAI2Lu+bNgMZvrE9buUMahk1jHI6ced2QIOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-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]-N-cyclohexyl-2-methoxy-benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
BMDFDMUDFBRYBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
429.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NC4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NC4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
114

> <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>
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>
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
21  22  8
25  26  8
25  27  8
27  29  8
29  30  8
9  26  8
9  30  8

$$$$