8603445
  -OEChem-05012417422D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -2.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    5.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    4.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    5.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    5.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    3.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    4.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
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 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8603445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHAYQQAAACArBUCQxwYJAAAKgACZiZHDCABEgBwAIiBgwZogIICKBk5GAIARgkAAIyAcQAAAAAAAAACAAAIAAAAAAQAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[3-(3,4-dihydro-2<I>H</I>-pyrrol-5-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[3-(1-pyrrolin-2-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16ClN3O4S2/c17-14-7-1-2-8-15(14)26(23,24)19-12-5-3-6-13(11-12)25(21,22)20-16-9-4-10-18-16/h1-3,5-8,11,19H,4,9-10H2,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBDBISPAKUVSMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
413.0270760

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16ClN3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.0270760

> <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>
15  17  8
15  18  8
16  17  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$