4258012
  -OEChem-05072404012D

 49 52  0     1  0  0  0  0  0999 V2000
    4.5981   -1.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.5194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -3.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    4.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4258012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACBwAAAHgQQQAAADBzl2AayAYNABAqMAqRSQHBDAZAkCBBIiBmIAMgKIDKglTGHIQAggAC4iccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2,6-dimethylmorpholin-4-yl)-1,4-dioxo-2-naphthyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2,6-dimethyl-4-morpholinyl)-1,4-dioxo-2-naphthalenyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2,6-dimethylmorpholin-4-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2,6-dimethylmorpholin-4-yl)-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2,6-dimethylmorpholin-4-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2,6-dimethylmorpholino)-1,4-diketo-2-naphthyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O5S2/c1-12-10-22(11-13(2)27-12)18-17(21-29(25,26)16-8-5-9-28-16)19(23)14-6-3-4-7-15(14)20(18)24/h3-9,12-13,21H,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KKZSFDBVMYHTQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
432.08136409

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(O1)C)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CC(O1)C)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.08136409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  15  3
13  16  3
19  21  8
19  22  8
2  26  8
2  29  8
21  23  8
22  24  8
23  25  8
24  25  8
26  27  8
27  28  8
28  29  8

$$$$