68792
  -OEChem-05112413212D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8660   -4.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    4.6307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8144    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.7172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    3.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
68792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQEAAAACATh0wa/t5ccVAihADJnZwQCiC0xOrApyBgeOIqObiKkORqTOCCswJOYqCeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitro-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-[[4-(methylthio)phenoxy]methyl]-5-nitroimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole

> <PUBCHEM_IUPAC_NAME>
1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitroimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-[(4-methylsulfanylphenoxy)methyl]-5-nitro-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2-[[4-(methylthio)phenoxy]methyl]-5-nitro-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MIWWSGDADVMLTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
279.06776246

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
279.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.06776246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
5  10  8
5  8  8
6  12  8
6  8  8

$$$$