24892704
  -OEChem-05082405372D

 53 55  0     0  0  0  0  0  0999 V2000
   11.8600   -1.9251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.9978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    2.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8600   -0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3600   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8600   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    2.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773   -2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676   -2.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426   -0.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523   -0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    1.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    1.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500   -3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6700   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6700   -3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4800   -1.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825    2.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268    3.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7300    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 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 23  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQAAAAADAjl2AazyYMABAqoAiXSfHDCEAFlChAJiB0IbMgKJjLgvZmFMQhkwAH46YeY2SOeCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(benzenesulfonyl)-1-oxopropyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(2-methoxyethyl)-2-[3-(phenylsulfonyl)propanoylimino]-1,3-benzothiazole-6-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-besylpropanoylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O6S2/c1-28-12-11-23-17-9-8-15(20(25)29-2)14-18(17)30-21(23)22-19(24)10-13-31(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KARWKVRYZBAGKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
462.09192877

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C2=C(C=C(C=C2)C(=O)OC)SC1=NC(=O)CCS(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1C2=C(C=C(C=C2)C(=O)OC)SC1=NC(=O)CCS(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.09192877

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  17  8
13  19  8
17  23  8
19  21  8
2  13  8
2  14  8
20  24  8
20  25  8
21  23  8
24  27  8
25  28  8
27  29  8
28  29  8
9  11  8
9  14  8

$$$$