3743652
  -OEChem-05032422322D

 43 46  0     0  0  0  0  0  0999 V2000
    3.7320   -0.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0194    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
    6.3301    0.5194    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
    7.2241    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -4.0210    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 23  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3743652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACBwAAAHgQQQAAADAzl2AawAYNABAqMAqRSQHBDAZAkCBBIiBmIAMgKIDKglTGHIQAggAC4iccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-morpholino-1,4-dioxo-2-naphthyl)thiophene-2-sulfonamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,4-diketo-3-morpholino-2-naphthyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O5S2/c21-17-12-4-1-2-5-13(12)18(22)16(20-7-9-25-10-8-20)15(17)19-27(23,24)14-6-3-11-26-14/h1-6,11,19H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
CAMFMVUGBOSMDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
404.05006396

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.05006396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  18  8
17  20  8
18  21  8
2  23  8
2  27  8
20  22  8
21  24  8
22  24  8
23  25  8
25  26  8
26  27  8

$$$$