4683236
  -OEChem-05102405042D

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    9.2619   -4.0355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.3034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.9286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    3.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    4.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    4.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  8 25  1  0  0  0  0
  8 29  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4683236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgYQAAAADArF3iS/8LfMEAioAzd3dACC0C1xF7AJ2CA4dpiIaOLBm5HUIAholQLIyCcQgAAOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,5-dichloro-2-pyridyl)-2-[1-(p-tolyl)benzimidazol-2-yl]sulfanyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,5-dichloro-2-pyridinyl)-2-[[1-(4-methylphenyl)-2-benzimidazolyl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,5-dichloropyridin-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(3,5-dichloropyridin-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(chloranyl)pyridin-2-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,5-dichloro-2-pyridyl)-2-[[1-(p-tolyl)benzimidazol-2-yl]thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16Cl2N4OS/c1-13-6-8-15(9-7-13)27-18-5-3-2-4-17(18)25-21(27)29-12-19(28)26-20-16(23)10-14(22)11-24-20/h2-11H,12H2,1H3,(H,24,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YULXOLBQMJTMLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
442.0421877

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16Cl2N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
443.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C3=CC=CC=C3N=C2SCC(=O)NC4=C(C=C(C=N4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C3=CC=CC=C3N=C2SCC(=O)NC4=C(C=C(C=N4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
85.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.0421877

> <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
10  15  8
11  16  8
13  18  8
14  19  8
15  20  8
16  21  8
17  19  8
17  20  8
18  21  8
25  26  8
26  27  8
27  28  8
28  29  8
5  12  8
5  9  8
6  11  8
6  12  8
8  25  8
8  29  8
9  11  8
9  13  8

$$$$