3241379
  -OEChem-05092400282D

 48 51  0     0  0  0  0  0  0999 V2000
    8.6097    0.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    0.9077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7594   -1.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220   -0.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7413   -2.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1413   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8458   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5684   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4819   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6032   -0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773   -1.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4699   -2.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373   -0.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182   -0.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856    0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    2.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    3.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1224   -2.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9151   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7341   -2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0483   -1.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2297   -0.9301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQAQAAADQjh1gYyybIIFAqsASTyTHDD8bBhCjhImD04ZJgIILLgkZGGIAhkgADoyAc0AAAKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[[5-(1,3-benzothiazol-2-yl)-2-thienyl]sulfonyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(1,3-benzothiazol-2-yl)-2-thiophenyl]sulfonyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(1,3-benzothiazol-2-yl)-2-thienyl]sulfonyl]isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O4S3/c1-2-25-19(22)13-9-11-21(12-10-13)28(23,24)17-8-7-16(26-17)18-20-14-5-3-4-6-15(14)27-18/h3-8,13H,2,9-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PFJDENDHABSGHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
436.05852064

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
436.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.05852064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  17  8
17  19  8
18  19  8
2  16  8
2  18  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  21  8
3  23  8
9  21  8
9  24  8

$$$$