214351
  -OEChem-04262401392D

 44 47  0     1  0  0  0  0  0999 V2000
    8.7106    0.1978    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.2106    1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2106   -2.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106    0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2106   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106   -2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182   -1.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    2.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6736   -2.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9006   -2.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7475   -2.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8306   -2.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2106   -1.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
214351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB/gAAHgQQAAAADAzF3ga/1rfNlAqgAzRnZEDK2i3xMrAJ2SA+fJiMbuLk+duUNChukBrI6CcQAAAOAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-methoxy-3-methyl-2-pyridyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1-pyrrolyl)-1H-benzimidazole

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

> <PUBCHEM_IUPAC_NAME>
2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-methoxy-3-methyl-2-pyridyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
HRRXCXABAPSOCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
366.11504700

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
92

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.11504700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  3
11  12  8
11  16  8
14  17  8
15  16  8
17  18  8
18  22  8
19  23  8
20  24  8
22  25  8
23  24  8
4  10  8
4  8  8
5  19  8
5  20  8
6  10  8
6  9  8
7  14  8
7  25  8
8  12  8
8  9  8
9  15  8

$$$$