3560511
  -OEChem-05211305402D

 58 61  0     0  0  0  0  0  0999 V2000
   12.4939   -1.4251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.3638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -2.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0591    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4939   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9939   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1016    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -0.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -2.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1016   -2.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8863   -2.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5765   -2.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5765   -0.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8863    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9689   -1.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9689   -1.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -0.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    1.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    3.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  5 30  1  0  0  0  0
  5 34  1  0  0  0  0
  6 28  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 31  1  0  0  0  0
 29 33  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
3560511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQEQAAADAjh2AYzwYMQRAqpAiVSd3DCEBFlChApiB0IZMoKIDLgnZGFIQxggADYyYcYiACOEACAACAAAQAgAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-(1-piperidylsulfonyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-(1-piperidinylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-piperidinosulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O6S2/c1-32-14-13-25-19-10-7-17(26(28)29)15-20(19)33-22(25)23-21(27)16-5-8-18(9-6-16)34(30,31)24-11-3-2-4-12-24/h5-10,15H,2-4,11-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GIQLOTFTXIIPLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
504.113727

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
504.57916

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.113727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  24  8
10  26  8
18  19  8
18  20  8
19  21  8
2  26  8
2  27  8
20  22  8
21  23  8
22  23  8
24  27  8
24  29  8
27  31  8
29  33  8
31  32  8
32  33  8

$$$$