4518078
  -OEChem-05102400442D

 44 46  0     0  0  0  0  0  0999 V2000
    2.0000   -2.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    3.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3512    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4347    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    5.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    5.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    5.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9712    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 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
4518078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
846

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABkAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHAYUQAAACArBUCQxwYJQQAKhACZiZ3DCABEgBwAoiBgwZooIICKBk5GAIARgkAAIyAcQAAAAAABAACAAAIAAAIAAQAABAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-nitro-N-[3-(1-pyrrolin-2-ylsulfamoyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15ClN4O6S2/c17-14-7-6-12(21(22)23)10-15(14)29(26,27)19-11-3-1-4-13(9-11)28(24,25)20-16-5-2-8-18-16/h1,3-4,6-7,9-10,19H,2,5,8H2,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
LKPSFDYVHGDOGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
458.0121543

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN4O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
458.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.0121543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
19  20  8
19  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$