4500978
  -OEChem-05181315172D

 48 51  0     0  0  0  0  0  0999 V2000
    4.9889    3.0427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619    2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7619   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1419   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719    0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7619   -3.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3819   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7619   -2.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
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 15 23  2  0  0  0  0
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 18 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
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 24 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4500978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgB9AAAHgYQQAAADA6B2CIyx8LABAqMAiVSUHDDCJAlLhBIiBkGbsgMJjLlt5uEMShk1BHo7Qe4yICOAEQAAAAEAAAAiAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzothiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17ClN2O4S2/c1-29-16-10-6-15(7-11-16)25-31(27,28)17-12-8-14(9-13-17)24-22(26)21-20(23)18-4-2-3-5-19(18)30-21/h2-13,25H,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DJEHPVYVCPFYAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
472.031827

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17ClN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
472.96438

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4S3)Cl

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.031827

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  17  8
11  18  8
12  15  8
12  19  8
12  22  8
13  17  8
14  18  8
15  23  8
16  19  8
20  24  8
20  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8
3  15  8
3  16  8

$$$$