5742491
  -OEChem-05112418472D

 51 53  0     0  0  0  0  0  0999 V2000
   10.7619   -0.8106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793   -1.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3695   -2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3695    0.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793    0.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -1.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -1.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -0.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819    0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    0.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
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  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 15  2  0  0  0  0
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 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
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 12 31  1  0  0  0  0
 13 25  1  0  0  0  0
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 13 33  1  0  0  0  0
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 16 21  1  0  0  0  0
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 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
796

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQQQAAADAzB2AQzwYPAAAKYBqRSQHDiABAlAgAIiBkIdMiI4DLAlZGUIQhokALIye8YiICOEAAAAAAAACAgAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acetyl]-N,N-diethyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)-1-oxoethyl]-N,N-diethylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>E</I>)-2-cyano-2-(3-methyl-1<I>H</I>-benzimidazol-2-ylidene)acetyl]-<I>N</I>,<I>N</I>-diethylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acetyl]-N,N-diethylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)ethanoyl]-N,N-diethyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2E)-2-cyano-2-(3-methyl-1H-benzimidazol-2-ylidene)acetyl]-N,N-diethyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O3S/c1-4-25(5-2)29(27,28)16-12-10-15(11-13-16)20(26)17(14-22)21-23-18-8-6-7-9-19(18)24(21)3/h6-13,23H,4-5H2,1-3H3/b21-17+

> <PUBCHEM_IUPAC_INCHIKEY>
SXOVPLIPHKQVKI-HEHNFIMWSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
410.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)C(=C2NC3=CC=CC=C3N2C)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)/C(=C/2\NC3=CC=CC=C3N2C)/C#N

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.14126175

> <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>
1

> <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  17  8
11  18  8
14  26  8
16  22  8
16  23  8
17  22  8
18  23  8
19  27  8
26  28  8
27  28  8
9  14  8
9  19  8

$$$$