636411
  -OEChem-04242419282D

 42 44  0     1  0  0  0  0  0999 V2000
    7.9939    0.6020    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   11.4939   -1.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -0.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -1.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    1.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    0.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -2.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -1.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939   -1.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB/gAAHgQQAAAADAzF3wa/9r7JlAqgAzZnZEDK2i3xMrAJ2SA+fJiMbuLkuZuUMChu0BvI6CewEAIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine

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

> <PUBCHEM_IUPAC_NAME>
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBFDAUIVDSSISP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
346.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.10996162

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  3
11  12  8
12  14  8
14  18  8
15  16  8
15  20  8
20  21  8
21  22  8
5  13  8
5  15  8
6  18  8
6  9  8
7  13  8
7  16  8
8  16  8
8  22  8
9  11  8

$$$$