55374512
  -OEChem-04232406242D

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    5.5443   -1.4964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285    0.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3679    1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -0.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.5577    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2157   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6279   -1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5703    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2339    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464   -1.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -2.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679   -2.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957   -2.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834   -1.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834   -1.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2957   -0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    0.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    1.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2987    3.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
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 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55374512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB/AAAHgQQAAAADCzh3gYz1bPIFEisA61y9AKD+KllKDlJmD3uTNiOZrLkvb+XOSjs1xPY6aeYl0IOCAACgAACAQAQAAUAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-[2-furanyl(oxo)methyl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(furan-2-ylcarbonyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-furoyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O3S/c1-11-9-12(2)16-15(10-11)26-19(20-16)21-17(23)13-5-3-7-22(13)18(24)14-6-4-8-25-14/h4,6,8-10,13H,3,5,7H2,1-2H3,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CJFRJMJQXDHJTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
369.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3CCCN3C(=O)C4=CC=CO4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3CCCN3C(=O)C4=CC=CO4)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  15  8
1  17  8
14  18  8
16  17  8
16  19  8
17  20  8
18  23  8
19  22  8
20  21  8
21  22  8
23  24  8
4  14  8
4  24  8
7  15  8
7  16  8
8  12  3

$$$$