4594
  -OEChem-05102416382D

 43 45  0     1  0  0  0  0  0999 V2000
    7.9939    0.1690    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   11.4939    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839    1.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039   -2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgQQAAAADAzF3ga/1rbJlAqgAzRnZEDK2i3xMrAJ2SA+fJiMbuLkuZuUMChu0BvI6CewUAMOAEAAAgAAACAAgAAEAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1<I>H</I>-benzimidazole

> <PUBCHEM_IUPAC_NAME>
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
SUBDBMMJDZJVOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
345.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  3
10  13  8
12  14  8
12  17  8
13  15  8
14  19  8
15  18  8
17  20  8
19  21  8
20  21  8
5  11  8
5  12  8
6  11  8
6  14  8
7  18  8
7  9  8
9  10  8

$$$$