4119284
  -OEChem-05231316512D

 53 55  0     0  0  0  0  0  0999 V2000
    2.8660    0.2874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5765   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8863   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4113   -2.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   -2.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9113   -3.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016   -3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765   -1.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   -0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    3.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    3.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939   -3.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4939   -2.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    1.8244    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 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
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  7 20  1  0  0  0  0
  8 17  2  0  0  0  0
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  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
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 11 31  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 18  2  0  0  0  0
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 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4119284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQAAAAADAyh2Aazx4MABAqoAiVSdHDCGAFlKhAJiB0ObMgMJjLkvZuGOSjkwBFI6Ye6yBCOAAQBAEAAAQAACAIAgAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-pentoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-pentoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amoxy-N-(6-mesyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4S2/c1-4-5-6-12-27-16-9-7-8-15(13-16)20(24)22-21-23(2)18-11-10-17(29(3,25)26)14-19(18)28-21/h7-11,13-14H,4-6,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XOCKZJFNNHHFQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
432.117749

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.55626

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)S(=O)(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC1=CC=CC(=C1)C(=O)N=C2N(C3=C(S2)C=C(C=C3)S(=O)(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.117749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  14  8
13  14  8
13  18  8
15  18  8
2  10  8
2  17  8
23  25  8
23  27  8
24  25  8
24  28  8
27  29  8
28  29  8
7  17  8
7  9  8
9  10  8
9  15  8

$$$$