3239273
  -OEChem-05062406502D

 51 55  0     0  0  0  0  0  0999 V2000
   12.4939    0.2649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.9357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -2.1309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6892   -1.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2987   -1.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839    0.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113   -0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -1.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4113    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -1.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863    1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    1.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    1.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139    0.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0940    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 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7 30  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 20  2  0  0  0  0
 11 22  2  0  0  0  0
 11 27  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3239273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
789

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/gAAHgQQQAAADQzB1gYz17LIFAqsASVydHDD+L1hOjlJmD0+fJiMZrLkuZuEMCxs0RPI6Ce0QAAKAEAABCAAASAAgAAIQAACQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-<I>N</I>-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-piazthiol-4-ylsulfonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N5O4S3/c1-29-13-5-6-14-16(11-13)30-20(21-14)22-19(26)12-7-9-25(10-8-12)32(27,28)17-4-2-3-15-18(17)24-31-23-15/h2-6,11-12H,7-10H2,1H3,(H,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JWVWYQTVJAVMCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
489.05991762

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N5O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
489.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.05991762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  20  8
11  22  8
11  27  8
12  23  8
19  20  8
19  21  8
2  22  8
2  26  8
20  23  8
21  24  8
23  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
3  10  8
3  12  8
30  31  8

$$$$