3519010
  -OEChem-05112414362D

 47 50  0     0  0  0  0  0  0999 V2000
    4.5981   -0.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3519010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACBwAAAHgQQQAAADAzF2ASyAYNAAAqMAqRSQHBDAZAkCBBIiBmIAMgIYDKglTGUIQAggACoiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O4S2/c1-21-8-10-22(11-9-21)17-16(20-28(25,26)15-7-4-12-27-15)18(23)13-5-2-3-6-14(13)19(17)24/h2-7,12,20H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CFSBCGUERXGBSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
417.08169844

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.08169844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
18  20  8
18  21  8
2  25  8
2  28  8
20  22  8
21  23  8
22  24  8
23  24  8
25  26  8
26  27  8
27  28  8

$$$$