4096703
  -OEChem-05201318402D

 63 66  0     0  0  0  0  0  0999 V2000
    9.9939    1.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -0.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    3.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    2.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4939    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5765   -0.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863    0.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -1.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9689   -1.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9689   -1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4113   -2.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   -2.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9113    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   -0.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3863    2.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739   -4.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8039   -2.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839   -5.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6139   -4.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8039   -5.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    5.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    4.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    4.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    5.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    5.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8794    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 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  6 24  2  0  0  0  0
  7 33  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  2  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
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 21 47  1  0  0  0  0
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 23 51  1  0  0  0  0
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 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
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 30 55  1  0  0  0  0
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 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4096703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQAAAAACAzF0Aazx4MABAqoACVSdHDCGAFhKhAJiBwObIgMZiLkuZuUMChkxhHo6AewQAAAAEAABAAAAQAAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfonylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl]sulfonyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-[2-keto-2-(4-phenylpiperazino)ethyl]sulfonyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O5S2/c1-3-28-20-10-9-19(33-2)15-21(20)34-24(28)25-22(29)16-35(31,32)17-23(30)27-13-11-26(12-14-27)18-7-5-4-6-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LMVGAAWUQRLEJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
516.150112

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
516.63292

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)OC)SC1=NC(=O)CS(=O)(=O)CC(=O)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)OC)SC1=NC(=O)CS(=O)(=O)CC(=O)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.150112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  25  8
10  27  8
17  19  8
17  20  8
19  22  8
2  27  8
2  28  8
20  23  8
22  26  8
23  26  8
25  28  8
25  30  8
28  31  8
30  34  8
31  33  8
33  34  8

$$$$