3248571
  -OEChem-04232413012D

 48 50  0     0  0  0  0  0  0999 V2000
    6.3301   -5.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    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
    5.3301   -1.5000    0.0000 O   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
    4.5981    4.5000    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
    3.7320    3.0000    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
    3.7320    4.0000    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
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    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
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    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    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
    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
    3.1215    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4631    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
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  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 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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 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 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3248571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQwQAAACAzD0AYyx4NABAKAACRCQHDCCBAhIgAIiBgPbIgOZiLE8duVMChk0BHY6AewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-iodo-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-iodo-<I>N</I>-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-iodanyl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-iodo-N-[4-methoxy-3-(4-methylpiperazino)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BDHMSYNBSBZCAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
487.04266

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22IN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC

> <PUBCHEM_CACTVS_TPSA>
70.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.04266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$