3832354
  -OEChem-05042418292D

 57 61  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 29  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3832354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
905

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgQQQAAADAzB2AQwwYNAAAKIAqRSQHDCABAlAgAIiBmIZMgIYDLAlbGUIQhggADIyccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)-2-naphthyl]benzenesulfonamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[1,4-dioxo-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-(4-phenylpiperazin-1-yl)naphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1,4-diketo-3-(4-phenylpiperazino)-2-naphthyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O4S/c30-25-21-13-7-8-14-22(21)26(31)24(23(25)27-34(32,33)20-11-5-2-6-12-20)29-17-15-28(16-18-29)19-9-3-1-4-10-19/h1-14,27H,15-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
QNDLDSQIIFGPME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
473.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
14  20  8
14  21  8
17  19  8
17  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  29  8
26  27  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$